Gaussian 09 GINC-KIMIK2035 CBGUSER 000198947 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,4,5,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s6;s4;s5;s8;s9;s12s13;s10;s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s2;s2;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14219.inp" -scrdir="/scratch/" chk=000198947.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 000198947 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 16 14 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 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R33 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 7 7 27 28 4 5 6 7 10 17 18 11 19 20 8 9 12 21 13 22 15 23 16 24 14 25 14 26 29 30 31 32 33 1.2201 1.3907 1.0033 1.0081 1.5508 1.5476 1.5232 1.5525 1.4984 1.1128 1.1129 1.5017 1.1093 1.1146 1.407 1.4012 1.3954 1.0911 1.3994 1.0888 1.3314 1.0928 1.3315 1.0944 1.3993 1.0894 1.3964 1.0892 1.0882 1.08 1.0804 1.0807 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 7 7 27 4 4 4 5 5 6 3 3 3 10 10 17 3 3 3 11 11 19 3 3 8 1 1 2 6 6 12 6 6 13 4 4 15 5 5 16 8 8 14 9 9 14 12 12 13 10 10 30 11 11 32 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 28 28 5 6 7 6 7 7 10 17 18 17 18 18 11 19 20 19 20 20 8 9 9 2 3 3 12 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 29 29 30 31 31 32 33 33 123.3021 119.7928 116.9027 110.605 108.9961 107.4435 112.9905 107.1287 109.5143 113.1384 109.5802 108.8293 109.1314 111.5946 104.1768 113.9681 109.8623 108.8031 110.0326 108.0752 105.7496 118.87 122.1736 118.93 119.5842 123.611 116.7997 120.5418 120.1308 119.327 120.399 120.8265 118.771 123.4848 114.823 121.68 122.8623 115.5905 121.5419 120.1987 119.8304 119.9707 120.3631 119.6437 119.9929 119.5599 120.1551 120.2844 123.2026 123.9438 112.8531 122.9055 124.2624 112.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 27 27 28 28 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 17 17 18 18 3 3 19 19 20 20 3 3 9 9 3 3 8 8 6 6 21 21 6 6 22 22 4 4 23 23 5 5 24 24 8 8 25 25 9 9 26 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 1 3 1 3 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 8 9 8 9 8 9 1 2 1 2 1 2 15 23 15 23 15 23 16 24 16 24 16 24 12 21 12 21 13 22 13 22 14 25 14 25 14 26 14 26 30 31 30 31 32 33 32 33 13 29 13 29 12 29 12 29 -178.4323 2.3565 0.9862 -178.225 -62.4781 175.4975 62.1732 62.3234 -59.7009 -173.0252 -179.0904 58.8852 -54.4391 -67.9795 168.0207 52.6879 169.5222 45.5224 -69.8103 48.8275 -75.1723 169.495 73.4509 -104.6582 -163.1569 18.734 -43.83 138.0609 10.2665 -170.5572 -108.605 70.5714 128.5181 -52.3055 129.9147 -51.3327 -107.8101 70.9424 6.779 -174.4684 -161.6672 19.1554 -37.7592 143.0634 77.2594 -101.9181 -179.1097 0.652 -0.9383 178.8233 179.0551 -0.2516 0.9471 -178.3596 0.3037 -179.8899 -179.4598 0.3466 -0.3247 179.8978 178.9962 -0.7814 178.402 -1.3531 -0.2675 179.9774 -179.0977 0.8442 0.0319 179.9737 0.3321 -179.9577 -179.474 0.2361 -0.3226 179.9676 179.4542 -0.2556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7997 LenP2D= 26883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.60D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00237 0.00247 0.00314 0.00521 0.00748 0.01474 0.01670 0.01707 0.01750 0.01871 0.02047 0.02084 0.02096 0.02108 0.02115 0.02123 0.02126 0.02133 0.02979 0.02999 0.03006 0.03069 0.03625 0.03973 0.04381 0.05279 0.05352 0.05507 0.06117 0.07528 0.09552 0.09753 0.12586 0.13146 0.13751 0.15793 0.15866 0.15996 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16026 0.16077 0.16095 0.16172 0.16853 0.21213 0.21996 0.22003 0.22016 0.22106 0.22977 0.23717 0.25422 0.25492 0.26666 0.28264 0.28542 0.29359 0.31867 0.32132 0.32329 0.32410 0.32584 0.32749 0.33261 0.34445 0.34560 0.34718 0.34885 0.34921 0.35041 0.35192 0.35917 0.35986 0.36055 0.37425 0.41498 0.41966 0.45301 0.45821 0.45981 0.46433 0.46895 0.47237 0.48496 0.59232 0.59951 0.85587 RFO step: Lambda=-1.05185794D-06. 1 2 3 0.00206676 0.00000254 0.00000000 0.00000144 0.00000027 0.00000027 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 R33 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 A54 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.39224 2.61239 1.92565 1.92656 2.97089 2.97082 2.92108 2.95586 2.85804 2.09352 2.08354 2.86053 2.09147 2.09651 2.68997 2.68080 2.66391 2.07342 2.67442 2.06761 2.56506 2.08069 2.56243 2.07691 2.67478 2.07083 2.66767 2.07113 2.07036 2.07113 2.07408 2.06997 2.07418 2.12342 2.06812 2.08900 1.92770 1.90731 1.87576 1.95305 1.87030 1.92801 1.98718 1.87644 1.89944 1.90987 1.93920 1.84534 2.00146 1.91503 1.86844 1.90274 1.89551 1.87651 2.07525 2.14955 2.05772 2.12374 2.14545 2.01284 2.11656 2.08399 2.08261 2.11191 2.09962 2.07164 2.17852 2.02879 2.07553 2.17213 2.03603 2.07482 2.09756 2.09038 2.09524 2.10125 2.08706 2.09486 2.08137 2.10061 2.10120 2.12281 2.12209 2.03824 2.12118 2.12312 2.03886 -3.03936 0.15249 0.02390 -3.06744 -1.05012 3.11435 1.12335 1.10566 -1.01305 -3.00406 -3.08489 1.07959 -0.91142 -1.13658 2.99859 0.96728 3.01754 0.86953 -1.16179 0.90157 -1.24644 3.00543 1.18117 -1.92036 -2.96131 0.22035 -0.87903 2.30262 0.30866 -2.88389 -1.76341 1.32723 2.38809 -0.80446 2.18023 -0.99006 -2.00294 1.10996 0.02825 3.14115 -2.20708 0.95610 -0.05248 3.11070 1.98725 -1.13275 -3.10501 0.04388 -0.00136 -3.13566 3.10368 -0.03147 0.00177 -3.13338 0.00081 -3.13968 3.13512 -0.00537 -0.00164 -3.13882 3.13361 -0.00357 3.10891 -0.02292 -0.00328 -3.13510 -3.12012 0.02899 -0.00055 -3.13464 -0.00063 3.14002 3.13986 -0.00268 0.00104 -3.13961 3.13819 -0.00246 -0.00025 0.00008 0.00002 0.00006 -0.00014 0.00021 0.00000 -0.00007 0.00010 0.00005 0.00007 -0.00008 0.00000 0.00007 0.00008 0.00003 0.00003 0.00000 0.00006 -0.00001 -0.00010 0.00002 -0.00002 0.00001 0.00004 0.00001 0.00000 0.00001 0.00001 0.00006 0.00005 0.00009 0.00001 0.00006 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00009 0.00009 0.00000 0.00004 -0.00006 -0.00003 0.00006 0.00000 0.00021 -0.00006 -0.00003 -0.00004 -0.00012 0.00003 -0.00010 0.00016 -0.00006 -0.00002 -0.00005 0.00006 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00006 0.00006 -0.00012 0.00002 0.00010 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00004 -0.00010 0.00010 0.00000 -0.00010 0.00001 0.00000 0.00003 0.00002 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00002 0.00006 0.00007 0.00008 0.00007 0.00002 0.00004 0.00007 0.00002 0.00004 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00004 0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 0.00003 -0.00001 -0.00002 0.00014 0.00014 -0.00023 -0.00014 0.00005 0.00003 0.00001 -0.00007 0.00002 0.00007 0.00007 -0.00008 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00010 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00008 0.00010 -0.00008 0.00002 0.00011 -0.00005 0.00024 -0.00033 -0.00050 0.00056 -0.00003 0.00011 -0.00011 -0.00009 0.00022 -0.00010 0.00062 -0.00018 -0.00008 -0.00009 -0.00018 -0.00013 -0.00001 0.00003 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0.00023 0.00013 0.00017 -0.00019 -0.00001 0.00017 0.00009 0.00009 0.00004 0.00000 0.00009 -0.00006 -0.00016 0.00003 -0.00005 0.00004 0.00005 0.00002 -0.00004 0.00002 0.00002 0.00010 0.00008 0.00017 0.00001 0.00034 -0.00027 -0.00006 -0.00053 0.00052 -0.00041 0.00056 -0.00072 0.00052 -0.00004 0.00023 -0.00028 -0.00004 0.00032 -0.00021 0.00070 -0.00018 0.00005 0.00007 -0.00062 -0.00007 -0.00045 0.00068 -0.00021 0.00004 -0.00001 -0.00006 0.00014 -0.00007 -0.00008 0.00009 0.00015 -0.00025 -0.00005 -0.00028 0.00031 -0.00032 -0.00009 0.00039 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00006 0.00002 0.00004 0.00027 0.00024 -0.00051 0.00048 0.00001 -0.00049 0.00006 0.00050 0.00027 0.00072 -0.00055 -0.00064 -0.00037 0.00016 0.00007 0.00033 0.00083 0.00074 0.00101 0.00282 0.00236 0.00251 0.00215 0.00169 0.00183 0.00164 0.00118 0.00133 -0.00045 -0.00089 -0.00038 -0.00082 -0.00058 -0.00102 -0.00020 -0.00065 0.00101 0.00056 0.00048 0.00003 0.00409 0.00350 0.00433 0.00374 0.00424 0.00365 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0.00004 0.00035 0.00031 -0.00066 0.00053 0.00017 -0.00070 -0.00014 0.00064 0.00063 0.00142 -0.00167 -0.00170 -0.00132 -0.00135 -0.00138 -0.00099 0.00011 0.00008 0.00046 0.00279 0.00214 0.00259 0.00234 0.00169 0.00213 0.00167 0.00102 0.00146 -0.00115 -0.00202 -0.00120 -0.00207 -0.00187 -0.00274 0.00194 0.00115 0.00316 0.00238 0.00301 0.00223 0.00118 0.00100 0.00147 0.00129 0.00133 0.00115 -0.00126 -0.00022 -0.00080 0.00024 -0.00149 -0.00045 -0.00096 -0.00095 -0.00012 -0.00011 0.00087 0.00114 0.00001 0.00028 0.00008 0.00009 0.00006 0.00008 0.00014 0.00009 -0.00013 -0.00018 -0.00046 0.00018 -0.00026 0.00038 0.00059 0.00102 -0.00048 -0.00005 0.00008 0.00023 0.00006 0.00021 -0.00018 -0.00033 -0.00013 -0.00028 2.39192 2.61261 1.92567 1.92661 2.97036 2.97150 2.92101 2.95537 2.85832 2.09367 2.08372 2.86028 2.09148 2.09675 2.69013 2.68082 2.66394 2.07340 2.67452 2.06756 2.56486 2.08069 2.56236 2.07684 2.67484 2.07085 2.66761 2.07113 2.07037 2.07121 2.07410 2.07015 2.07411 2.12387 2.06778 2.08895 1.92728 1.90778 1.87559 1.95327 1.86909 1.92908 1.98710 1.87678 1.89905 1.90975 1.93974 1.84502 2.00278 1.91468 1.86840 1.90272 1.89471 1.87631 2.07479 2.15026 2.05750 2.12370 2.14522 2.01308 2.11671 2.08397 2.08248 2.11200 2.09977 2.07140 2.17848 2.02836 2.07599 2.17148 2.03611 2.07538 2.09754 2.09040 2.09525 2.10132 2.08702 2.09484 2.08130 2.10064 2.10124 2.12315 2.12241 2.03758 2.12171 2.12329 2.03816 -3.03950 0.15313 0.02453 -3.06602 -1.05179 3.11265 1.12203 1.10431 -1.01443 -3.00505 -3.08478 1.07967 -0.91096 -1.13379 3.00074 0.96987 3.01987 0.87121 -1.15966 0.90324 -1.24542 3.00689 1.18002 -1.92238 -2.96251 0.21828 -0.88089 2.29989 0.31060 -2.88274 -1.76025 1.32960 2.39110 -0.80223 2.18141 -0.98906 -2.00146 1.11124 0.02958 -3.14089 -2.20834 0.95588 -0.05328 3.11094 1.98576 -1.13320 -3.10597 0.04293 -0.00148 -3.13576 3.10454 -0.03033 0.00177 -3.13310 0.00089 -3.13959 3.13518 -0.00529 -0.00150 -3.13873 3.13348 -0.00375 3.10844 -0.02274 -0.00354 -3.13472 -3.11952 0.03001 -0.00103 -3.13469 -0.00056 3.14025 3.13992 -0.00246 0.00086 -3.13995 3.13806 -0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000054 0.007581 0.002066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449997e-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 R33 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 7 7 27 28 4 5 6 7 10 17 18 11 19 20 8 9 12 21 13 22 15 23 16 24 14 25 14 26 29 30 31 32 33 1.2659 1.3824 1.019 1.0195 1.5721 1.5721 1.5458 1.5642 1.5124 1.1078 1.1026 1.5137 1.1068 1.1094 1.4235 1.4186 1.4097 1.0972 1.4152 1.0941 1.3574 1.1011 1.356 1.0991 1.4154 1.0958 1.4117 1.096 1.0956 1.096 1.0976 1.0954 1.0976 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A48 A49 A50 A51 A52 A53 A54 7 7 27 4 4 4 5 5 6 3 3 3 10 10 17 3 3 3 11 11 19 3 3 8 1 1 2 6 6 12 6 6 13 4 4 15 5 5 16 8 8 14 9 9 14 12 12 13 10 10 30 11 11 32 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 27 28 28 5 6 7 6 7 7 10 17 18 17 18 18 11 19 20 19 20 20 8 9 9 2 3 3 12 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 29 29 30 31 31 32 33 33 121.6632 118.4948 119.6907 110.4489 109.2809 107.4733 111.9013 107.1605 110.4667 113.8568 107.5121 108.83 109.4277 111.108 105.73 114.6753 109.7234 107.0537 109.0191 108.6046 107.5161 118.9028 123.1603 117.8987 121.6811 122.9253 115.3273 121.2698 119.404 119.3249 121.0034 120.2995 118.6962 124.8202 116.241 118.919 124.4539 116.6562 118.8787 120.1814 119.77 120.0486 120.3929 119.58 120.0266 119.2537 120.3562 120.39 121.628 121.5871 116.7827 121.5349 121.6459 116.8178 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 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 D70 D71 D72 D73 D74 D75 D76 D77 27 27 28 28 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 17 17 18 18 3 3 19 19 20 20 3 3 9 9 3 3 8 8 6 6 21 21 6 6 22 22 4 4 23 23 5 5 24 24 8 8 25 25 9 9 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 1 3 1 3 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 8 9 8 9 8 9 1 2 1 2 1 2 15 23 15 23 15 23 16 24 16 24 16 24 12 21 12 21 13 22 13 22 14 25 14 25 14 26 14 26 30 31 30 31 32 33 32 33 13 29 13 29 12 29 12 -174.1426 8.737 1.3692 -175.7512 -60.1676 178.4393 64.3629 63.3496 -58.0435 -172.1199 -176.751 61.8559 -52.2205 -65.1212 171.8068 55.421 172.8922 49.8203 -66.5655 51.6563 -71.4157 172.1985 67.6761 -110.0287 -169.6703 12.6249 -50.3646 131.9307 17.6848 -165.2347 -101.0361 76.0444 136.8272 -46.0922 124.918 -56.7263 -114.7599 63.5959 1.6187 -180.0256 -126.4565 54.7802 -3.007 178.2297 113.8613 -64.9019 -177.9038 2.5142 -0.0779 -179.6599 177.8276 -1.8032 0.1011 -179.5296 0.0467 -179.8901 179.629 -0.3078 -0.094 -179.8409 179.5425 -0.2043 178.1272 -1.3131 -0.188 -179.6282 -178.7694 1.6608 -0.0317 -179.6014 -0.0362 179.9101 179.9005 -0.1533 0.0595 -179.8867 179.8052 -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 = 0.0|-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 = 0.0|-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|-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 0 0 198.15589999999992 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,4,5,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s6;s4;s5;s8;s9;s12s13;s10;s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s2;s2;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.257951 0.000000 2.448668 2.508267 0.000000 2.741132 3.787643 1.550804 0.000000 3.373591 3.074430 1.547648 2.547452 0.000000 3.521442 2.941112 1.523244 2.502620 2.560669 0.000000 1.220108 1.390750 1.552492 2.501732 2.494139 2.512052 0.000000 3.682017 3.207805 2.523780 3.157356 3.845485 1.406992 2.909098 0.000000 4.819762 3.926870 2.560593 3.483234 2.914612 1.401191 3.728619 2.418742 0.000000 4.233562 5.028908 2.544916 1.498440 3.059050 3.012476 3.867741 3.816338 3.462190 0.000000 3.322558 3.511781 2.557040 3.131287 1.501677 3.900035 2.870773 5.035442 4.412457 3.809220 0.000000 5.035882 4.303816 3.815916 4.413861 4.979187 2.433589 4.248877 1.395448 2.794103 4.791821 6.284570 0.000000 5.919742 4.863974 3.841936 4.654053 4.304023 2.430279 4.847872 2.790131 1.399441 4.516749 5.800537 2.415750 0.000000 6.014331 5.024621 4.336982 5.039575 5.168547 2.814307 5.062349 2.422770 2.425648 5.094027 6.611368 1.399332 1.396355 0.000000 5.081962 6.106338 3.657613 2.493874 3.817012 4.307675 4.885773 5.144088 4.630759 1.331420 4.206921 6.101581 5.677931 6.340493 0.000000 4.445074 4.340598 3.793723 4.442486 2.489524 5.001957 4.002230 6.193176 5.297214 4.967088 1.331470 7.374856 6.643826 7.572998 5.199436 0.000000 2.718953 3.984827 2.190871 1.112776 3.509826 2.739372 2.719527 2.861594 3.898860 2.139287 4.098532 4.068581 4.854956 4.930911 3.130586 5.428362 0.000000 2.525732 4.032215 2.181217 1.112932 2.794435 3.461775 2.670401 4.109756 4.449333 2.170591 2.796948 5.429426 5.692716 6.108994 2.646725 4.063688 1.755994 0.000000 3.919557 2.914977 2.189131 3.501555 1.109278 2.711565 2.858362 3.978594 2.766310 3.986131 2.150993 4.942934 4.034711 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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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85925 0.96859 0.83680 1.03866 1.31682 1.06285 0.32895 0.43674 0.23173 1.15911 0.83124 0.82526 0.72433 1.14757 0.97252 1.03266 0.46203 0.19918 0.26449 1.17430 0.81375 0.72068 0.58007 0.87106 0.85899 0.87916 0.01438 0.05875 -0.05525 1.17425 0.81408 0.72364 0.68469 0.93554 0.86345 0.88215 0.23943 0.09223 0.14226 1.17424 0.81409 0.72191 0.68273 0.87684 0.93048 0.87928 0.09764 0.22417 0.13448 1.17436 0.81382 0.74991 0.42170 0.89912 0.80326 0.89823 -0.12218 0.14783 -0.15820 1.17454 0.81387 0.78938 0.25894 0.75996 0.88867 0.83686 0.14898 0.12967 0.06321 1.17434 0.81398 0.75200 0.53317 0.92586 0.79863 0.91058 0.01948 0.21011 0.22576 1.17433 0.81397 0.74930 0.55004 0.93169 0.80261 0.90364 0.05953 0.24712 0.18538 1.17444 0.81405 0.76134 0.43464 0.90497 0.91035 0.78005 0.08326 -0.03059 0.18991 1.17443 0.81404 0.76262 0.42402 0.90217 0.74307 0.95094 -0.01857 0.21404 0.01492 1.17438 0.81408 0.75401 0.52918 0.92995 0.79187 0.90195 0.06734 0.22163 0.07273 1.17438 0.81407 0.75342 0.52705 0.92070 0.79277 0.90969 0.00900 0.20572 0.15052 1.17438 0.81412 0.75484 0.52959 0.93894 0.79191 0.89198 0.14277 0.18539 0.02371 1.17441 0.81422 0.75419 0.58894 0.90654 0.93955 0.79223 0.20658 0.17325 0.27449 1.17438 0.81422 0.75004 0.60501 0.94582 0.76413 0.93610 0.19968 0.28289 0.17831 0.50756 0.25564 0.50871 0.25387 0.51167 0.27437 0.50614 0.25460 0.51854 0.22673 0.52123 0.22192 0.51835 0.23255 0.51610 0.25091 0.51911 0.24932 0.51947 0.24975 0.49967 0.18037 0.49470 0.17857 0.51920 0.24620 0.52088 0.26086 0.52015 0.25450 0.52011 0.25916 0.52172 0.25806 1.9171 0.8695 2.9440 3.6192 -92.9859 -90.8418 -97.6871 2.9403 -2.9712 1.7526 0.8524 2.9965 -3.8489 2.9403 -2.9712 1.7526 35.1910 40.4530 19.6897 -1.8284 5.0817 5.8295 18.0106 -2.8106 2.0669 -18.0310 -2472.9250 -1166.3813 -845.1145 -43.3705 -42.2567 -109.7446 -27.0106 -89.7335 -14.8620 -712.1165 -567.8896 -395.2396 -2.1272 -13.4551 -14.6579 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 0 0 198.15589999999992 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,4,5,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s6;s4;s5;s8;s9;s12s13;s10;s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s2;s2;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313406 0.000000 2.490335 2.491540 0.000000 2.786293 3.786587 1.572126 0.000000 3.372494 3.126277 1.572091 2.582637 0.000000 3.642854 2.901284 1.545771 2.542805 2.583364 0.000000 1.265921 1.382419 1.564174 2.528825 2.523723 2.554783 0.000000 3.897038 3.244408 2.557864 3.150964 3.900050 1.423473 3.017104 0.000000 4.922841 3.851500 2.607836 3.590270 2.935044 1.418619 3.756728 2.434856 0.000000 4.282826 5.047519 2.585014 1.512409 3.086346 3.080670 3.911655 3.812478 3.632763 0.000000 3.304087 3.666267 2.598036 3.152411 1.513728 3.949182 2.946203 5.129605 4.447178 3.781731 0.000000 5.267992 4.347519 3.868490 4.430083 5.047301 2.469138 4.365234 1.409679 2.819404 4.811023 6.389708 0.000000 6.070307 4.819948 3.904092 4.755716 4.346605 2.466510 4.908889 2.814013 1.415244 4.671938 5.858612 2.439083 0.000000 6.221979 5.034691 4.404658 5.105708 5.234936 2.860161 5.163139 2.448851 2.453011 5.184092 6.704602 1.415430 1.411669 0.000000 5.116501 6.136664 3.699867 2.544457 3.810707 4.382430 4.933442 5.169165 4.793906 1.357370 4.116691 6.146353 5.836473 6.445549 0.000000 4.000892 4.055447 3.717009 4.461218 2.540184 4.960182 3.703071 6.130662 5.340993 5.131434 1.355982 7.350359 6.708322 7.606861 5.406274 0.000000 2.828995 3.941146 2.178774 1.107841 3.524629 2.729445 2.737977 2.792570 3.953761 2.151581 4.133074 4.023583 4.904711 4.941187 3.219093 5.382834 0.000000 2.494794 4.039060 2.192292 1.102561 2.839950 3.490010 2.675090 4.101517 4.540464 2.168885 2.835303 5.439439 5.781363 6.165206 2.686072 4.080602 1.762169 0.000000 3.883970 2.934478 2.206982 3.538028 1.106760 2.752400 2.849695 4.068738 2.791709 4.046324 2.146676 5.058301 4.102377 5.079403 4.834830 2.643124 4.357594 3.870681 0.000000 4.275831 4.137454 2.173772 2.740036 1.109427 2.844790 3.473372 4.221232 2.836362 2.647210 2.143305 5.226825 4.189484 5.221392 3.202953 3.201425 3.754854 3.124187 1.787417 0.000000 3.329866 3.143533 2.738715 3.058101 4.260203 2.182605 2.755338 1.097208 3.431900 4.009969 5.252809 2.169354 3.911165 3.438229 5.317829 6.253100 2.410703 3.839156 4.561445 4.723430 0.000000 5.236423 4.210954 2.837943 3.835827 2.547546 2.185360 4.084544 3.435690 1.094133 3.703423 4.012455 3.913283 2.164967 3.433527 4.651166 4.811949 4.456060 4.650538 2.299608 2.222930 4.349580 0.000000 4.924634 5.296431 2.903137 2.229859 3.475609 2.812205 4.345732 3.453971 3.081348 1.101054 4.485987 4.185595 3.884496 4.377059 2.121370 5.796367 2.599096 3.131640 4.239219 2.916246 3.881874 3.271418 0.000000 3.288455 4.283095 2.911912 2.886986 2.234288 4.382069 3.276620 5.445914 5.029325 3.462928 1.099051 6.764655 6.437237 7.196022 3.545042 2.118040 3.859370 2.255912 3.117547 2.601409 5.429937 4.676509 4.365496 0.000000 5.771857 4.970729 4.730570 5.145251 6.022493 3.456913 5.019445 2.173035 3.915211 5.591121 7.295639 1.095837 3.434671 2.181206 6.911485 8.255101 4.542476 6.106106 6.062459 6.250282 2.491165 5.009118 4.990628 7.610483 0.000000 7.036991 5.695650 4.781760 5.637520 4.953765 3.453239 5.846382 3.909971 2.176116 5.374003 6.452244 3.435268 1.095993 2.177714 6.411848 7.215906 5.884532 6.640530 4.599847 4.653233 5.007142 2.481643 4.532967 7.085425 4.345071 0.000000 3.230998 1.019008 2.648938 4.122724 3.137558 2.579455 2.104371 3.008365 3.228873 5.178528 3.989453 3.893580 4.067457 4.356678 6.332075 4.365612 4.324053 4.574665 2.673078 4.029201 3.229065 3.607393 5.236718 4.746917 4.609298 4.871522 0.000000 2.540233 1.019490 3.430652 4.590853 4.005291 3.885907 2.072486 4.045656 4.840579 5.939764 4.287706 5.076363 5.732762 5.841640 6.985305 4.457354 4.654901 4.693100 3.782822 5.062925 3.772999 5.200302 6.249415 4.861864 5.558004 6.599580 1.762633 0.000000 7.266167 6.014451 5.500105 6.156988 6.299040 3.955747 6.221485 3.442878 3.447234 6.153176 7.780046 2.184296 2.181267 1.095587 7.377479 8.656747 5.936889 7.227423 6.092216 6.239844 4.343022 4.336623 5.272113 8.282158 2.517838 2.514351 5.295492 6.764230 0.000000 6.189057 7.074929 4.595901 3.541827 4.596839 5.058797 5.931520 5.838904 5.232168 2.145677 4.983459 6.647431 6.122781 6.780059 1.095994 6.222646 4.138596 3.778972 5.538618 3.800401 6.099382 5.020014 2.464743 4.471151 7.414631 6.556822 7.174183 7.963819 7.622149 0.000000 4.964763 6.290329 4.021524 2.812729 4.018861 5.003283 5.012463 5.799382 5.556938 2.146572 3.912580 6.908299 6.708986 7.316541 1.097556 5.119811 3.520924 2.496844 5.101870 3.583284 5.799766 5.365905 3.111239 3.102306 7.647987 7.322093 6.630810 7.042558 8.292990 1.868133 0.000000 4.482655 4.870113 4.611766 5.142690 3.538002 5.952624 4.455213 7.069483 6.403387 5.818006 2.142951 8.337029 7.783108 8.657700 5.910916 1.095381 6.041384 4.561190 3.736114 4.123399 7.090394 5.875349 6.593921 2.459848 9.207211 8.298558 5.301292 5.124183 9.717466 6.728423 5.436355 0.000000 4.489053 3.954636 4.036721 5.074287 2.806020 5.034514 3.970664 6.218394 5.236095 5.742191 2.145973 7.325005 6.513535 7.459870 6.156427 1.097609 5.955118 4.872657 2.446869 3.501616 6.449422 4.662104 6.252945 3.108441 8.250595 6.933918 4.074148 4.317627 8.461261 6.923084 6.007393 1.868007 0.000000 0.6945814 0.4036186 0.3465635 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 43165 LenC2= 7986 LenP2D= 26806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.47D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -672.369801909632 -672.404738418652 -0.034936509020 -672.597893858095 -0.193155439443 -671.874519635860 0.723374222235 -672.643148590859 -0.768628954999 -672.711725612012 -0.068577021153 -672.712966058562 -0.001240446551 -672.713039391383 -0.000073332821 -672.713079473449 -0.000040082066 -672.713081586652 -0.000002113203 -672.713028717718 0.000052868934 -672.713028916654 -0.000000198936 -672.713028923249 -0.000000006595 -672.713029072868 -0.000000149618 -672.713029085268 -0.000000012400 -672.713029085977 -0.000000000709 -672.713029086080 -0.000000000103 -672.713029086050 0.000000000030 -672.713029086 18 6.700039984703e+02 -3.735830003446e+03 1.307736020453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54264522e-01 3.42075040e-01 1.15825735e+00 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 8 7 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 1 1 1 1 1 -0.031309510 -0.001368029 -0.060369235 0.000391338 -0.008733120 0.001552346 -0.000196259 0.005299334 -0.001332906 -0.007832101 0.002255545 -0.013275304 0.007583603 -0.006063365 0.009882365 -0.008366541 0.001463327 -0.000545660 0.025492670 0.012057106 0.047723006 0.000068991 0.001490866 -0.005893335 -0.002533690 -0.003471143 0.006138062 0.007743393 0.017863727 0.000376770 0.012910069 -0.001967634 -0.011558695 0.005909956 0.004008174 -0.007736697 0.003450625 -0.003952138 0.009368688 0.010399299 0.000809550 0.002737914 -0.008408689 -0.021988374 0.000622864 -0.020857770 0.002861658 0.007772866 -0.000143224 0.002198450 0.003646586 0.004995946 -0.002331068 0.002161724 -0.001082829 -0.000264390 -0.000837219 0.001211795 0.002267880 -0.002318316 -0.002041062 0.001697657 -0.002872458 -0.002833428 -0.000756135 0.002141972 0.003962815 -0.004325680 0.001965028 -0.005220379 0.000367262 -0.001794276 0.002839155 0.001920043 -0.002778113 0.001690160 -0.001732412 0.003999994 0.007960550 -0.003323728 0.012403953 -0.005313891 0.006472337 -0.007344023 0.004937899 0.000389930 0.001331782 0.007222932 -0.009619257 0.005183448 -0.010529451 0.005695568 -0.005932162 -0.010172814 0.000126290 -0.006491265 0.008070444 0.000651768 0.012070295 0.060369235 0.010909958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -672.724317078784 -672.724664682762 -0.000347603978 -672.724656985522 0.000007697240 -672.724666886858 -0.000009901336 -672.724760422991 -0.000093536132 -672.724760439618 -0.000000016627 -672.724760672184 -0.000000232566 -672.724760729386 -0.000000057202 -672.724760751534 -0.000000022148 -672.724760753452 -0.000000001918 -672.724760753515 -0.000000000064 -672.724760753522 -0.000000000007 -672.724760753555 -0.000000000033 -672.724760754 13 6.691706810709e+02 -3.713236283077e+03 1.296965961251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 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 -18.731608 -14.019667 -10.001331 -9.935010 -9.925497 -9.915162 -9.914690 -9.914198 -9.913450 -9.912111 -9.905718 -9.902639 -9.902601 -9.896003 -9.890116 -9.888564 -0.944246 -0.827120 -0.789824 -0.751897 -0.705947 -0.693747 -0.682952 -0.656230 -0.613946 -0.586903 -0.554268 -0.546736 -0.517385 -0.504302 -0.491136 -0.479612 -0.466737 -0.433402 -0.423544 -0.414093 -0.405286 -0.395578 -0.385521 -0.381599 -0.377819 -0.366026 -0.354085 -0.340422 -0.337504 -0.326512 -0.322497 -0.313171 -0.308926 -0.300296 -0.295047 -0.284005 -0.236483 -0.235237 -0.227407 -0.227143 -0.216844 -0.197765 -0.050269 -0.046876 -0.025600 -0.023325 -0.017532 0.057768 0.080597 0.084775 0.097543 0.102044 0.110612 0.116410 0.121340 0.126944 0.128139 0.130489 0.132679 0.144591 0.149720 0.168209 0.169446 0.175795 0.180503 0.186056 0.195177 0.198820 0.208052 0.209639 0.221545 0.234212 0.235809 0.253397 0.260643 0.266719 0.270344 0.280367 0.289398 0.291548 0.300736 0.310919 0.312095 0.321289 0.328830 0.335056 0.342311 0.348606 0.352178 0.361918 0.366555 0.380710 0.386240 0.390790 0.396632 0.407491 0.414368 0.420321 0.424574 0.431558 0.436248 0.462366 0.467174 0.471361 0.486058 0.494525 0.499382 0.514320 0.516242 0.540061 0.543660 0.557525 0.571953 0.583236 0.591596 0.592286 0.598170 0.609671 0.628189 0.641216 0.652759 0.660728 0.681819 0.696698 0.727783 0.776126 0.817529 0.830443 0.849618 0.866232 0.893359 0.895827 0.911564 0.924088 0.936962 0.948825 0.951799 0.972429 0.993542 1.010076 1.040230 1.054997 1.072120 1.091564 1.111146 1.131188 1.134710 1.160849 1.175941 1.189580 1.197814 1.213641 1.239293 1.270763 1.323549 1.360814 1.379627 1.392476 1.447837 1.491428 1.524660 1.757246 22.306585 22.435299 22.456589 22.507852 22.553465 22.555335 22.619598 22.647092 22.673000 22.688930 22.702137 22.711020 22.741245 22.776804 31.473621 41.579827 29.117164 22.045377 15.957383 15.957771 15.954849 15.955395 15.955383 15.956196 15.954407 15.954355 15.956133 15.956467 15.956205 15.956096 15.956784 15.956585 2.482947 2.106614 1.487876 1.436675 1.504657 1.570577 1.599794 1.615793 1.450355 1.529466 1.478646 1.582375 1.526102 1.224343 1.369535 1.186764 1.142771 1.186674 1.287940 1.143694 1.255491 1.195360 1.166583 1.248457 1.365136 1.541610 1.308427 1.489258 1.391870 1.424888 1.242453 1.298814 1.259939 1.243389 1.388784 1.357321 1.194759 1.419499 1.306348 1.515001 1.275482 2.236324 1.414821 1.397409 1.509613 1.945464 1.357735 1.319537 1.622446 1.171762 1.106449 1.259267 1.172316 1.185233 1.119593 1.177134 1.187367 1.168606 1.176333 1.305702 1.258943 1.522069 1.193789 1.282253 1.468840 1.622207 1.269349 1.407491 1.085336 1.282723 1.203266 1.062180 1.196724 1.376204 1.340756 1.531808 1.327212 1.339004 1.447258 1.375129 1.551202 1.445884 1.226476 1.739557 1.627471 1.502732 1.495930 1.638930 1.637919 1.702810 1.616216 1.856021 1.753146 1.649623 2.045576 1.820946 2.173071 1.950890 1.988165 1.842182 2.238559 1.902302 2.416536 1.979964 2.485274 1.956021 1.905675 2.227745 2.127378 2.067732 2.234508 2.420212 2.171725 1.967185 2.234826 2.108591 2.396737 2.816839 2.475063 2.219611 1.925735 2.061964 2.188088 2.391592 2.667973 2.550762 2.748513 2.879899 2.529409 2.701334 2.898460 2.987483 2.963051 2.938079 2.896149 2.962996 2.943860 2.911825 2.991758 3.009080 2.973446 2.943650 3.015773 2.729939 2.678703 2.643635 2.590864 2.612752 2.652059 2.686802 2.672429 2.669641 2.920577 2.788325 2.786298 2.908754 2.953021 3.198742 2.962714 3.120292 3.056909 5.163014 57.407791 57.395002 57.398124 57.397977 57.407515 57.406163 57.403455 57.399967 57.402947 57.400086 57.387195 57.393039 57.400840 57.381922 80.073840 105.842460 6.691706810709D+02 PT3205.900S Fri Nov 3 01:33:01 2017 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 32 33 O N 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 H H H H H -0.212808 -0.618397 0.084103 -0.551728 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0.23581 0.25340 0.26064 0.26672 0.27034 0.28037 0.28940 0.29155 0.30074 0.31092 0.31209 0.32129 0.32883 0.33506 0.34231 0.34861 0.35218 0.36192 0.36656 0.38071 0.38624 0.39079 0.39663 0.40749 0.41437 0.42032 0.42457 0.43156 0.43625 0.46237 0.46717 0.47136 0.48606 0.49452 0.49938 0.51432 0.51624 0.54006 0.54366 0.55753 0.57195 0.58324 0.59160 0.59229 0.59817 0.60967 0.62819 0.64122 0.65276 0.66073 0.68182 0.69670 0.72778 0.77613 0.81753 0.83044 0.84962 0.86623 0.89336 0.89583 0.91156 0.92409 0.93696 0.94883 0.95180 0.97243 0.99354 1.01008 1.04023 1.05500 1.07212 1.09156 1.11115 1.13119 1.13471 1.16085 1.17594 1.18958 1.19781 1.21364 1.23929 1.27076 1.32355 1.36081 1.37963 1.39248 1.44784 1.49143 1.52466 1.75725 22.30659 22.43530 22.45659 22.50785 22.55347 22.55533 22.61960 22.64709 22.67300 22.68893 22.70214 22.71102 22.74125 22.77680 31.47362 41.57983 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 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0.51561 0.25313 0.51328 0.27075 0.51285 0.27017 0.51315 0.26949 0.51359 0.27451 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 32 33 O N 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 H H H H H -0.248249 -0.612927 0.098295 -0.565387 -0.524333 0.349553 0.177535 -0.357588 -0.406969 -0.024489 -0.024956 -0.249429 -0.249589 -0.243263 -0.602950 -0.607092 0.228917 0.254552 0.205297 0.231906 0.246016 0.254847 0.235325 0.225019 0.228888 0.227454 0.331349 0.328800 0.231258 0.215967 0.216987 0.217357 0.211901 0.00000 9.89257901e-01 3.31736150e-01 1.13897734e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5144 0.8432 2.8950 3.9261 -93.7187 -90.3462 -98.6376 3.6206 -3.1159 3.1407 0.5155 3.8880 -4.4034 3.6206 -3.1159 3.1407 43.7194 39.0160 10.2452 -2.6939 3.0371 5.2709 26.7552 1.9853 3.7231 -23.0140 -2532.5075 -1188.7633 -847.5087 -23.9522 -53.8507 -108.8658 -53.7641 -84.2077 -53.4754 -718.2925 -604.2078 -402.3811 7.3977 -30.8344 -20.1694 0 -672.7247608 4.442E-9 1.05E-4 0.3832256,2.8906142,-3.2738398,2.6918428,-2.3165837,2.3350659 C01 [X(C14H17N1O1)] 0.9892579 0.3317361 1.1389773 @ 0.000163754 -0.000030738 0.000184515 0.000079355 -0.000000386 0.000043434 0.000483994 0.000129499 -0.000316217 -0.000041115 0.000134630 0.000135338 -0.000335939 0.000186724 -0.000030967 -0.000158526 -0.000164178 0.000148053 -0.000313906 -0.000131006 -0.000164758 0.000025136 -0.000004950 -0.000039765 0.000005435 0.000040606 -0.000024572 -0.000021852 -0.000235956 0.000021451 -0.000010345 -0.000070943 0.000016391 -0.000000155 0.000025098 -0.000046036 0.000044607 0.000019664 0.000006881 0.000014233 -0.000025185 0.000042419 0.000136157 0.000235767 0.000047956 0.000186045 -0.000101601 -0.000025347 0.000021916 -0.000016405 -0.000052275 -0.000076720 0.000053347 0.000005018 -0.000005547 0.000007738 -0.000007428 -0.000025012 -0.000071206 0.000030864 0.000004937 -0.000011429 -0.000007715 0.000026831 -0.000009118 0.000006434 0.000024209 0.000053436 0.000008343 0.000034860 -0.000034027 -0.000004269 0.000009802 0.000003284 -0.000012060 -0.000000744 0.000001004 0.000010543 0.000010715 0.000030761 0.000008553 -0.000062547 0.000032306 -0.000034309 0.000009980 0.000022184 0.000007278 -0.000040059 -0.000085461 -0.000000690 -0.000041898 -0.000074699 -0.000009332 -0.000103587 0.000057238 0.000046570 -0.000044015 0.000034004 0.000005699 198.15589999999992 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,4,5,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s6;s4;s5;s8;s9;s12s13;s10;s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s2;s2;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000198947 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,4,5,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s6;s4;s5;s8;s9;s12s13;s10;s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s2;s2;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30254.inp" -scrdir="/scratch/" chk=000198947-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198947 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 16 14 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 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000628 0.000127 0.040873 0.011809 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.774940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.3748838216 194 452 194 58 58 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 33 33 33 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 0 0 198.15589999999992 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,4,5,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s6;s4;s5;s8;s9;s12s13;s10;s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s2;s2;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313406 0.000000 2.490334 2.491540 0.000000 2.786292 3.786586 1.572126 0.000000 3.372494 3.126276 1.572091 2.582637 0.000000 3.642854 2.901283 1.545771 2.542804 2.583363 0.000000 1.265921 1.382419 1.564174 2.528825 2.523723 2.554783 0.000000 3.897038 3.244409 2.557865 3.150964 3.900050 1.423474 3.017104 0.000000 4.922840 3.851500 2.607836 3.590269 2.935044 1.418619 3.756728 2.434856 0.000000 4.282826 5.047519 2.585014 1.512410 3.086346 3.080670 3.911656 3.812478 3.632763 0.000000 3.304087 3.666266 2.598036 3.152411 1.513728 3.949182 2.946204 5.129606 4.447178 3.781732 0.000000 5.267991 4.347519 3.868490 4.430083 5.047301 2.469138 4.365234 1.409679 2.819405 4.811023 6.389708 0.000000 6.070307 4.819949 3.904092 4.755715 4.346605 2.466511 4.908889 2.814014 1.415244 4.671939 5.858613 2.439084 0.000000 6.221979 5.034690 4.404658 5.105707 5.234935 2.860161 5.163139 2.448851 2.453011 5.184092 6.704602 1.415431 1.411669 0.000000 5.116500 6.136664 3.699867 2.544457 3.810707 4.382430 4.933443 5.169166 4.793906 1.357371 4.116691 6.146354 5.836473 6.445549 0.000000 4.000892 4.055447 3.717009 4.461219 2.540184 4.960182 3.703071 6.130663 5.340994 5.131435 1.355982 7.350359 6.708322 7.606861 5.406274 0.000000 2.828994 3.941145 2.178774 1.107841 3.524629 2.729445 2.737977 2.792570 3.953761 2.151581 4.133074 4.023583 4.904711 4.941187 3.219094 5.382834 0.000000 2.494794 4.039060 2.192293 1.102561 2.839949 3.490011 2.675091 4.101518 4.540464 2.168885 2.835303 5.439439 5.781363 6.165207 2.686072 4.080602 1.762169 0.000000 3.883970 2.934477 2.206982 3.538028 1.106761 2.752399 2.849695 4.068739 2.791709 4.046325 2.146676 5.058302 4.102377 5.079403 4.834830 2.643124 4.357593 3.870680 0.000000 4.275831 4.137453 2.173773 2.740036 1.109426 2.844790 3.473373 4.221232 2.836362 2.647210 2.143305 5.226826 4.189484 5.221392 3.202952 3.201425 3.754854 3.124187 1.787418 0.000000 3.329866 3.143533 2.738715 3.058101 4.260203 2.182605 2.755338 1.097208 3.431900 4.009969 5.252810 2.169354 3.911166 3.438229 5.317830 6.253101 2.410704 3.839157 4.561445 4.723430 0.000000 5.236422 4.210953 2.837943 3.835827 2.547546 2.185359 4.084544 3.435690 1.094133 3.703424 4.012455 3.913282 2.164966 3.433526 4.651166 4.811949 4.456060 4.650538 2.299608 2.222931 4.349579 0.000000 4.924634 5.296431 2.903137 2.229859 3.475609 2.812206 4.345733 3.453971 3.081348 1.101055 4.485987 4.185595 3.884496 4.377059 2.121371 5.796368 2.599096 3.131641 4.239219 2.916246 3.881874 3.271418 0.000000 3.288454 4.283095 2.911912 2.886986 2.234288 4.382068 3.276620 5.445914 5.029325 3.462929 1.099052 6.764655 6.437237 7.196022 3.545042 2.118040 3.859369 2.255911 3.117547 2.601408 5.429937 4.676509 4.365496 0.000000 5.771856 4.970729 4.730570 5.145251 6.022493 3.456913 5.019445 2.173035 3.915211 5.591121 7.295640 1.095837 3.434671 2.181207 6.911486 8.255101 4.542477 6.106107 6.062459 6.250282 2.491164 5.009118 4.990628 7.610483 0.000000 7.036990 5.695649 4.781760 5.637519 4.953764 3.453239 5.846382 3.909971 2.176115 5.374002 6.452244 3.435267 1.095992 2.177713 6.411847 7.215906 5.884532 6.640529 4.599847 4.653233 5.007142 2.481643 4.532967 7.085425 4.345071 0.000000 3.230998 1.019007 2.648937 4.122723 3.137557 2.579454 2.104370 3.008365 3.228873 5.178528 3.989453 3.893580 4.067457 4.356679 6.332075 4.365612 4.324052 4.574664 2.673078 4.029201 3.229064 3.607393 5.236718 4.746916 4.609298 4.871522 0.000000 2.540233 1.019490 3.430651 4.590853 4.005290 3.885907 2.072485 4.045657 4.840578 5.939764 4.287706 5.076362 5.732762 5.841639 6.985305 4.457353 4.654900 4.693100 3.782821 5.062925 3.772999 5.200302 6.249415 4.861864 5.558004 6.599579 1.762632 0.000000 7.266167 6.014451 5.500105 6.156988 6.299040 3.955747 6.221485 3.442878 3.447234 6.153176 7.780047 2.184296 2.181268 1.095587 7.377479 8.656748 5.936889 7.227424 6.092216 6.239844 4.343022 4.336623 5.272112 8.282158 2.517838 2.514351 5.295493 6.764230 0.000000 6.189056 7.074929 4.595901 3.541827 4.596838 5.058797 5.931521 5.838904 5.232168 2.145677 4.983459 6.647431 6.122781 6.780059 1.095994 6.222646 4.138596 3.778972 5.538618 3.800400 6.099382 5.020013 2.464743 4.471151 7.414631 6.556822 7.174182 7.963818 7.622149 0.000000 4.964763 6.290329 4.021524 2.812730 4.018861 5.003283 5.012464 5.799382 5.556938 2.146572 3.912581 6.908299 6.708986 7.316541 1.097556 5.119811 3.520924 2.496844 5.101870 3.583284 5.799767 5.365905 3.111239 3.102306 7.647987 7.322093 6.630810 7.042558 8.292990 1.868133 0.000000 4.482656 4.870112 4.611766 5.142690 3.538003 5.952624 4.455214 7.069484 6.403387 5.818007 2.142951 8.337030 7.783108 8.657700 5.910916 1.095380 6.041384 4.561190 3.736114 4.123399 7.090394 5.875349 6.593922 2.459848 9.207212 8.298558 5.301291 5.124183 9.717466 6.728423 5.436356 0.000000 4.489053 3.954635 4.036721 5.074286 2.806020 5.034514 3.970664 6.218395 5.236095 5.742191 2.145972 7.325006 6.513536 7.459870 6.156427 1.097608 5.955118 4.872656 2.446869 3.501616 6.449422 4.662105 6.252945 3.108441 8.250595 6.933918 4.074148 4.317627 8.461262 6.923083 6.007394 1.868006 0.000000 C14H17NO 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 0 0 198.15589999999992 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,4,5,6,7,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,16.1/rA:33O1NCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s6;s6;s4;s5;s8;s9;s12s13;s10;s11;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13;s2;s2;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6945815 0.4036186 0.3465635 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= 8515 NPrTT= 43165 LenC2= 7986 LenP2D= 26806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.47D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -672.397184412342 -672.371297989580 0.025886422762 -672.584846338500 -0.213548348919 -672.517130594784 0.067715743716 -672.692417576329 -0.175286981545 -672.723915528533 -0.031497952204 -672.724240220630 -0.000324692098 -672.724725971930 -0.000485751300 -672.724752692050 -0.000026720120 -672.724754220322 -0.000001528272 -672.724747831354 0.000006388968 -672.724747791778 0.000000039576 -672.724748059754 -0.000000267976 -672.724748153876 -0.000000094122 -672.724748180041 -0.000000026165 -672.724748182112 -0.000000002071 -672.724748182117 -0.000000000005 -672.724748182157 -0.000000000040 -672.724748182 18 6.691707127876e+02 -3.713236482140e+03 1.296966137348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615095. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 3.07D+02 6.19D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 6.65D+01 1.19D+00. 99 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 2.32D-01 4.33D-02. 99 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 8.98D-05 7.81D-04. 59 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 1.24D-08 1.30D-05. 4 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 1.09D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 7.89D-15 1.00D-09 XBig12= 6.55D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.375 3.215 136.668 -2.945 2.798 135.541 334.430 11.285 224.668 -18.311 10.687 277.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2304.300S Fri Nov 3 01:47:23 2017 -18.73160 -14.01966 -10.00133 -9.93502 -9.92549 -9.91516 -9.91469 -9.91420 -9.91345 -9.91211 -9.90573 -9.90263 -9.90260 -9.89600 -9.89011 -9.88856 -0.94424 -0.82712 -0.78982 -0.75190 -0.70595 -0.69374 -0.68295 -0.65623 -0.61395 -0.58690 -0.55427 -0.54673 -0.51738 -0.50430 -0.49113 -0.47961 -0.46674 -0.43340 -0.42355 -0.41409 -0.40528 -0.39558 -0.38552 -0.38160 -0.37782 -0.36602 -0.35408 -0.34042 -0.33750 -0.32651 -0.32250 -0.31317 -0.30893 -0.30030 -0.29505 -0.28400 -0.23647 -0.23523 -0.22740 -0.22714 -0.21684 -0.19776 -0.05027 -0.04687 -0.02560 -0.02332 -0.01753 0.05777 0.08060 0.08477 0.09755 0.10204 0.11061 0.11641 0.12134 0.12694 0.12814 0.13049 0.13268 0.14459 0.14972 0.16820 0.16945 0.17580 0.18050 0.18606 0.19517 0.19882 0.20804 0.20965 0.22155 0.23421 0.23581 0.25339 0.26064 0.26672 0.27038 0.28035 0.28940 0.29155 0.30073 0.31096 0.31213 0.32129 0.32885 0.33508 0.34233 0.34864 0.35217 0.36190 0.36655 0.38072 0.38625 0.39079 0.39665 0.40741 0.41435 0.42033 0.42459 0.43157 0.43624 0.46236 0.46717 0.47133 0.48608 0.49454 0.49939 0.51432 0.51625 0.54008 0.54364 0.55754 0.57196 0.58325 0.59159 0.59226 0.59819 0.60967 0.62820 0.64125 0.65279 0.66080 0.68185 0.69671 0.72780 0.77612 0.81753 0.83045 0.84961 0.86624 0.89337 0.89582 0.91156 0.92410 0.93698 0.94883 0.95179 0.97244 0.99355 1.01006 1.04024 1.05500 1.07212 1.09156 1.11114 1.13119 1.13470 1.16085 1.17597 1.18957 1.19781 1.21364 1.23930 1.27074 1.32353 1.36080 1.37962 1.39249 1.44783 1.49144 1.52466 1.75725 22.30659 22.43531 22.45659 22.50785 22.55347 22.55534 22.61960 22.64709 22.67300 22.68893 22.70214 22.71102 22.74124 22.77681 31.47362 41.57983 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 32 33 O N 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 H H H H H -0.248324 -0.613000 0.098311 -0.565406 -0.524533 0.349267 0.177747 -0.357423 -0.406926 -0.024404 -0.024910 -0.249421 -0.249571 -0.243290 -0.602932 -0.607008 0.228927 0.254546 0.205354 0.231972 0.246005 0.254874 0.235293 0.224984 0.228863 0.227458 0.331356 0.328783 0.231279 0.215939 0.216972 0.217356 0.211863 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 O N C C C C C C C C C C C C C C -0.248324 0.047138 0.098311 -0.081933 -0.087207 0.349267 0.177747 -0.111418 -0.152053 0.210889 0.200074 -0.020558 -0.022113 -0.012011 -0.170021 -0.177788 0.00000 -1.11847282e+00 -3.53267648e-01 1.00475438e+00 1.94374998e+02 3.21516673e+00 1.36668453e+02 -2.94474766e+00 2.79788167e+00 1.35540994e+02 -10.0596 -5.9658 0.0000 0.0001 0.0005 8.1045 38.0351 42.5699 54.5736 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 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|A|A|A|A|A|A 37.4745 42.4798 54.4541 66.1993 71.9322 79.8562 117.1931 131.7708 170.1845 201.2377 255.1875 271.6647 297.0285 328.5600 349.5004 384.8261 387.3406 402.9733 455.0388 492.8670 509.8170 548.7108 563.8201 591.8121 615.9444 631.6416 639.4125 704.6601 709.6490 746.4510 783.2552 823.2377 855.9913 876.2794 920.4712 925.0951 936.6548 939.2012 946.6805 972.4115 980.3103 989.9553 994.0569 997.7803 1006.2606 1024.3703 1032.4372 1050.1985 1072.8130 1095.6693 1129.5880 1147.7811 1174.4065 1187.5341 1199.2167 1235.5362 1247.9212 1285.2888 1287.3564 1300.3204 1302.9949 1322.1871 1331.0308 1375.9493 1425.5774 1427.0709 1433.9748 1453.7251 1460.3541 1483.6755 1580.4903 1587.2266 1609.9297 1632.6958 1656.4673 1659.3342 2964.5387 2990.3666 3033.2710 3068.4387 3080.9390 3085.8876 3092.9937 3108.0163 3117.4730 3126.8840 3140.1054 3152.8041 3165.4256 3192.5659 3196.8300 3511.4683 3666.5325 3.2990 4.4407 4.1004 3.5984 3.2869 2.8690 4.1467 2.4444 3.1110 3.1361 3.5460 2.6016 3.9855 4.2453 3.0736 3.0837 2.6301 2.8256 2.2074 2.0734 1.1808 2.0688 1.3233 3.2014 5.6907 2.4612 1.7886 2.7559 2.0349 2.3456 2.5038 2.2199 1.2485 2.2361 1.4735 1.5678 1.6427 1.4226 1.4128 2.2571 1.4215 5.5629 1.2179 1.2836 1.1757 2.0707 2.1735 2.1803 2.1816 1.8327 2.2388 2.4663 1.0518 2.2016 1.1427 1.3459 1.4530 1.2734 1.3468 1.3519 1.5524 1.5612 2.0646 6.6386 1.1892 1.1868 2.1627 1.1318 1.0927 2.1046 1.8214 3.9061 5.7695 3.1835 4.7158 4.7072 1.0599 1.0660 1.0991 1.0899 1.0682 1.0606 1.0882 1.0934 1.0869 1.0865 1.0925 1.0946 1.1009 1.1144 1.1142 1.0444 1.1045 0.0027 0.0047 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