Gaussian 09 GINC-KIMIK2064 CBGUSER 000233459 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,4,5,2,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3/rA:26NCCCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s4;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18369.inp" -scrdir="/scratch/" chk=000233459.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233459 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 14 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 14.0030740 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 2 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 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 7 8 11 3 4 7 12 5 8 13 6 9 14 6 10 15 16 17 18 19 20 21 10 22 23 24 25 26 1.5039 1.5039 1.4929 1.5746 1.5643 1.5411 1.1039 1.5643 1.5411 1.1039 1.5656 1.5341 1.0911 1.5656 1.5341 1.0911 1.0957 1.0952 1.1041 1.1114 1.1114 1.1041 1.3463 1.0697 1.0697 1.0991 1.1016 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 7 7 8 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 16 1 1 1 2 2 18 1 1 1 3 3 20 4 4 10 5 5 9 1 1 1 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 11 11 4 7 12 7 12 12 5 8 13 8 13 13 6 9 14 9 14 14 6 10 15 10 15 15 5 16 17 16 17 17 2 18 19 18 19 19 3 20 21 20 21 21 10 22 22 9 23 23 24 25 26 25 26 26 106.013 111.5394 111.5393 102.9605 105.5795 111.7479 114.5494 110.7216 110.9234 102.9602 105.5797 111.7477 114.5499 110.721 110.9236 101.4792 105.3615 115.1551 99.5832 116.7831 116.2511 101.4788 105.3609 115.1547 99.5842 116.7833 116.2515 93.268 114.084 113.6093 114.0839 113.6093 107.8577 108.4204 112.0257 106.2286 112.0228 111.5065 106.5068 108.4201 106.2291 112.0251 111.5069 112.0228 106.5069 107.6435 122.3404 130.0114 107.6438 122.3404 130.0112 115.0037 108.8533 108.8535 108.4719 108.4719 106.889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 4 4 4 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 8 8 8 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 9 9 9 14 14 14 2 2 6 6 14 14 3 3 3 10 10 10 15 15 15 3 3 6 6 15 15 4 4 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 2 18 19 2 18 19 3 20 21 3 20 21 24 25 26 24 25 26 5 8 13 5 8 13 5 8 13 6 9 14 6 9 14 6 9 14 1 18 19 1 18 19 1 18 19 6 10 15 6 10 15 6 10 15 1 20 21 1 20 21 1 20 21 5 16 17 5 16 17 5 16 17 10 22 10 22 10 22 4 16 17 4 16 17 4 16 17 9 23 9 23 9 23 5 23 5 23 -24.1432 -148.2735 95.8158 97.4519 -26.6783 -142.589 24.1442 -95.8154 148.2738 -97.4511 142.5893 26.6786 -59.1683 178.9154 62.7481 59.1666 -62.7497 -178.917 0.002 -120.4473 118.8634 120.4508 0.0015 -120.6877 -118.8603 120.6904 0.0011 36.1026 -67.31 163.2132 -77.9833 178.6041 49.1273 155.6779 52.2653 -77.2115 14.8025 138.9345 -101.8028 127.3425 -108.5256 10.7371 -106.4232 17.7087 136.9714 -36.1058 67.3075 -163.216 77.9804 -178.6063 -49.1298 -155.6806 -52.2673 77.2092 -14.805 101.8009 -138.9361 -127.345 -10.7391 108.5239 106.4208 -136.9732 -17.7102 -56.7499 61.4947 -174.3147 51.2147 169.4593 -66.3502 177.2082 -64.5472 59.6434 70.6407 -108.6447 -34.1738 146.5408 -160.5304 20.1842 56.7512 -61.4934 174.316 -51.2127 -169.4574 66.352 -177.2076 64.5477 -59.6428 -70.6465 108.6441 34.1676 -146.5417 160.5254 -20.184 0.0038 -179.2137 179.2155 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4544 LenP2D= 16394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.48D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00384 0.00463 0.01000 0.01372 0.01605 0.01642 0.01953 0.02300 0.03020 0.03156 0.03597 0.04113 0.04408 0.04572 0.04733 0.04780 0.04929 0.05264 0.05305 0.05353 0.05534 0.05819 0.06129 0.06581 0.06667 0.06764 0.07354 0.07876 0.08385 0.08565 0.09056 0.09397 0.10176 0.11029 0.11669 0.14037 0.14642 0.15775 0.16000 0.16005 0.16118 0.16560 0.18517 0.19843 0.21778 0.22785 0.23147 0.25594 0.26234 0.26462 0.27509 0.29334 0.30613 0.30653 0.32452 0.32600 0.32857 0.33238 0.33251 0.33317 0.33486 0.33506 0.33537 0.33954 0.34273 0.34419 0.34685 0.34905 0.37265 0.38651 0.49123 RFO step: Lambda=-7.05527448D-08. 1 2 0.00065312 0.00000029 0.00000028 0.00000021 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 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 A55 A56 A57 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.82719 2.82718 2.80395 2.98854 2.98539 2.96175 2.08535 2.98539 2.96175 2.08535 2.95285 2.90786 2.08145 2.95285 2.90786 2.08145 2.08637 2.08391 2.08595 2.09310 2.09310 2.08595 2.57954 2.06655 2.06655 2.11314 2.08733 2.08734 1.81070 1.97318 1.97318 1.79401 1.81974 1.95653 2.02247 1.92907 1.93504 1.79400 1.81973 1.95653 2.02248 1.92907 1.93504 1.76205 1.85114 1.99598 1.74336 2.04611 2.02839 1.76204 1.85113 1.99597 1.74337 2.04611 2.02840 1.63618 1.98795 1.96498 1.98795 1.96498 1.91066 1.87286 1.92178 1.89789 1.97027 1.92148 1.87878 1.87285 1.89790 1.92177 1.92148 1.97027 1.87878 1.87296 2.18016 2.22573 1.87297 2.18016 2.22573 2.00449 1.90482 1.90482 1.88410 1.88410 1.87753 -0.61810 -2.76877 1.45985 1.52582 -0.62484 -2.67940 0.61813 -1.45984 2.76878 -1.52580 2.67943 0.62486 -1.02540 3.13988 1.09251 1.02541 -1.09250 -3.13987 0.00004 -2.11705 2.07179 2.11713 0.00003 -2.09430 -2.07172 2.09437 0.00004 0.63297 -1.17788 2.84644 -1.33947 3.13287 0.87401 2.72386 0.91301 -1.34585 0.37809 2.49860 -1.68464 2.33564 -1.82702 0.27292 -1.73067 0.38985 2.48979 -0.63303 1.17782 -2.84650 1.33940 -3.13293 -0.87407 -2.72392 -0.91307 1.34580 -0.37814 1.68458 -2.49865 -2.33569 -0.27296 1.82699 1.73061 -2.48984 -0.38990 -1.00446 1.05917 -3.03541 0.89187 2.95550 -1.13908 3.09877 -1.12078 1.06782 1.23336 -1.81445 -0.59113 2.64424 -2.80996 0.42541 1.00449 -1.05915 3.03543 -0.89184 -2.95548 1.13910 -3.09876 1.12079 -1.06781 -1.23344 1.81445 0.59105 -2.64426 2.80988 -0.42542 0.00005 -3.04464 3.04468 -0.00002 0.00005 0.00005 0.00007 0.00004 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00015 -0.00001 -0.00013 -0.00008 0.00002 -0.00013 -0.00008 0.00002 0.00005 0.00004 -0.00002 0.00005 0.00004 -0.00002 0.00002 0.00000 -0.00003 0.00004 0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00006 0.00001 0.00001 -0.00028 -0.00011 -0.00011 0.00001 -0.00006 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00006 -0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00006 0.00001 -0.00006 -0.00002 -0.00002 0.00002 0.00006 0.00001 -0.00006 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00004 -0.00003 -0.00012 -0.00006 0.00000 -0.00002 0.00015 0.00004 -0.00012 0.00000 -0.00006 0.00015 -0.00002 0.00004 0.00000 -0.00004 0.00005 0.00001 -0.00004 0.00005 -0.00002 -0.00004 -0.00004 0.00006 0.00006 -0.00002 -0.00080 -0.00067 -0.00068 -0.00118 -0.00105 -0.00106 0.00080 0.00068 0.00067 0.00118 0.00106 0.00105 0.00026 0.00023 0.00029 -0.00026 -0.00029 -0.00023 0.00000 -0.00002 0.00004 0.00002 0.00000 0.00006 -0.00004 -0.00005 0.00000 0.00002 0.00002 -0.00003 0.00007 0.00006 0.00002 0.00004 0.00003 -0.00001 0.00051 0.00034 0.00049 0.00050 0.00034 0.00049 0.00056 0.00039 0.00054 -0.00003 -0.00002 0.00002 -0.00007 -0.00007 -0.00002 -0.00004 -0.00003 0.00001 -0.00051 -0.00050 -0.00035 -0.00051 -0.00049 -0.00034 -0.00056 -0.00054 -0.00039 -0.00002 -0.00004 -0.00005 0.00000 -0.00002 -0.00003 -0.00005 -0.00007 -0.00008 -0.00003 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-0.00052 -0.00027 -0.00034 -0.00024 -0.00020 -0.00027 -0.00017 -0.00024 -0.00030 -0.00020 0.00006 -0.00002 0.00017 0.00009 0.00014 0.00006 0.00023 0.00029 0.00019 0.00015 0.00021 0.00011 0.00021 0.00028 0.00018 0.00010 0.00005 0.00001 -0.00004 0.00002 -0.00004 -0.00011 -0.00005 -0.00003 0.00003 2.82744 2.82744 2.80422 2.98871 2.98516 2.96163 2.08535 2.98517 2.96164 2.08535 2.95293 2.90797 2.08150 2.95293 2.90796 2.08150 2.08642 2.08389 2.08597 2.09303 2.09303 2.08597 2.57954 2.06662 2.06662 2.11308 2.08732 2.08732 1.81036 1.97299 1.97299 1.79400 1.81969 1.95650 2.02255 1.92905 1.93506 1.79400 1.81968 1.95650 2.02255 1.92906 1.93505 1.76189 1.85120 1.99606 1.74351 2.04609 2.02828 1.76189 1.85122 1.99606 1.74350 2.04610 2.02827 1.63614 1.98792 1.96497 1.98792 1.96497 1.91076 1.87276 1.92172 1.89770 1.97047 1.92158 1.87882 1.87277 1.89770 1.92172 1.92157 1.97047 1.87882 1.87296 2.18010 2.22579 1.87295 2.18010 2.22579 2.00444 1.90470 1.90470 1.88421 1.88421 1.87760 -0.61891 -2.76972 1.45900 1.52445 -0.62636 -2.68083 0.61889 -1.45901 2.76970 -1.52446 2.68081 0.62635 -1.02504 3.14021 1.09289 1.02506 -1.09288 -3.14020 -0.00002 -2.11717 2.07171 2.11712 -0.00003 -2.09433 -2.07174 2.09429 -0.00001 0.63315 -1.17782 2.84654 -1.33925 3.13296 0.87414 2.72399 0.91302 -1.34580 0.37866 2.49915 -1.68383 2.33620 -1.82649 0.27372 -1.73004 0.39045 2.49066 -0.63311 1.17785 -2.84651 1.33929 -3.13294 -0.87411 -2.72397 -0.91301 1.34582 -0.37861 1.68387 -2.49912 -2.33616 -0.27368 1.82652 1.73008 -2.49062 -0.39042 -1.00473 1.05883 -3.03565 0.89167 2.95523 -1.13924 3.09853 -1.12109 1.06762 1.23342 -1.81448 -0.59096 2.64433 -2.80982 0.42547 1.00472 -1.05885 3.03563 -0.89170 -2.95527 1.13921 -3.09854 1.12107 -1.06763 -1.23333 1.81450 0.59105 -2.64430 2.80990 -0.42545 -0.00006 -3.04469 3.04464 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.003645 0.000653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383369e-07 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 7 8 11 3 4 7 12 5 8 13 6 9 14 6 10 15 16 17 18 19 20 21 10 22 23 24 25 26 1.4961 1.4961 1.4838 1.5815 1.5798 1.5673 1.1035 1.5798 1.5673 1.1035 1.5626 1.5388 1.1015 1.5626 1.5388 1.1015 1.1041 1.1028 1.1038 1.1076 1.1076 1.1038 1.365 1.0936 1.0936 1.1182 1.1046 1.1046 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 7 7 8 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 16 1 1 1 2 2 18 1 1 1 3 3 20 4 4 10 5 5 9 1 1 1 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 11 11 4 7 12 7 12 12 5 8 13 8 13 13 6 9 14 9 14 14 6 10 15 10 15 15 5 16 17 16 17 17 2 18 19 18 19 19 3 20 21 20 21 21 10 22 22 9 23 23 24 25 26 25 26 26 103.7454 113.0549 113.055 102.7891 104.2635 112.1008 115.8792 110.5274 110.8695 102.7887 104.263 112.1012 115.8798 110.5274 110.8695 100.9582 106.0623 114.361 99.8872 117.2332 116.2183 100.9576 106.0621 114.3608 99.8879 117.2332 116.2186 93.7462 113.9013 112.5851 113.901 112.5851 109.4729 107.3069 110.1098 108.7413 112.8883 110.0926 107.6459 107.3066 108.7417 110.1096 110.0928 112.8881 107.6461 107.3126 124.9137 127.5247 107.3131 124.9137 127.5247 114.8485 109.1383 109.1382 107.951 107.9509 107.5743 -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|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 4 4 4 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 4 4 4 12 12 12 2 2 2 8 8 8 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 9 9 9 14 14 14 2 2 6 6 14 14 3 3 3 10 10 10 15 15 15 3 3 6 6 15 15 4 4 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 2 18 19 2 18 19 3 20 21 3 20 21 24 25 26 24 25 26 5 8 13 5 8 13 5 8 13 6 9 14 6 9 14 6 9 14 1 18 19 1 18 19 1 18 19 6 10 15 6 10 15 6 10 15 1 20 21 1 20 21 1 20 21 5 16 17 5 16 17 5 16 17 10 22 10 22 10 22 4 16 17 4 16 17 4 16 17 9 23 9 23 9 23 5 23 5 -35.4147 -158.6389 83.6435 87.4232 -35.801 -153.5186 35.416 -83.6424 158.6397 -87.4219 153.5198 35.8018 -58.751 179.9017 62.5962 58.7516 -62.5957 -179.9012 0.0022 -121.2982 118.705 121.3024 0.002 -119.9948 -118.7007 119.9988 0.0021 36.2664 -67.4875 163.0893 -76.746 179.5001 50.0768 156.0655 52.3116 -77.1116 21.6627 143.1595 -96.5226 133.8224 -104.6808 15.6371 -99.16 22.3368 142.6547 -36.2701 67.4843 -163.0923 76.7417 -179.5039 -50.0805 -156.0694 -52.315 77.1084 -21.666 96.5196 -143.1623 -133.8252 -15.6396 104.6785 99.1568 -142.6576 -22.3395 -57.5516 60.6858 -173.9162 51.1003 169.3377 -65.2643 177.5464 -64.2162 61.1818 70.6665 -103.9606 -33.8691 151.5037 -160.9986 24.3742 57.553 -60.6847 173.9176 -51.0988 -169.3364 65.2658 -177.5457 64.2166 -61.1811 -70.6707 103.9601 33.8644 -151.5048 160.9945 -24.3747 0.0029 -174.4451 174.4471 -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|-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 0 134.1137 AuxInfo=1/0/N:11,9,10,6,7,8,4,5,2,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3/rA:26NCCCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s4;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470108 0.000000 2.470102 1.574623 0.000000 3.692189 1.564269 2.455857 0.000000 3.692202 2.455848 1.564263 2.276280 0.000000 3.704594 2.423363 2.423352 1.565567 1.565569 0.000000 1.503943 1.541065 2.481484 2.612462 3.506223 3.123167 0.000000 1.503942 2.481486 1.541063 3.506199 2.612462 3.123127 2.402410 0.000000 4.797988 2.464117 2.862155 1.534112 2.327681 2.367316 3.887972 4.283785 0.000000 4.797968 2.862101 2.464104 2.327676 1.534114 2.367336 4.283758 3.887965 1.346313 0.000000 1.492897 3.322538 3.322521 4.788724 4.788716 5.045715 2.477746 2.477742 5.714462 5.714422 0.000000 3.121193 1.103930 2.232989 2.210793 3.214638 3.382874 2.192858 3.249139 2.638268 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15954 0.83074 0.84575 0.74047 0.95984 0.86706 1.14197 0.13271 0.05726 0.32323 1.17438 0.81403 0.72591 0.57344 0.85483 0.84968 0.90047 0.03584 0.06610 0.17086 1.17438 0.81403 0.72591 0.57344 0.85483 0.84970 0.90045 0.03584 0.06617 0.17078 1.17437 0.81407 0.72775 0.61565 0.85485 0.91102 0.84540 0.03847 0.22616 0.06449 1.17437 0.81407 0.72775 0.61565 0.85485 0.91100 0.84542 0.03847 0.22611 0.06454 1.17436 0.81412 0.72826 0.64408 0.93457 0.81897 0.88873 0.32688 0.07988 0.12307 1.17436 0.81412 0.73297 0.64506 0.85439 0.84441 0.92870 0.13798 0.12839 0.22265 1.17436 0.81412 0.73297 0.64506 0.85441 0.84440 0.92870 0.13800 0.12839 0.22264 1.17444 0.81406 0.75521 0.50035 0.83144 0.93231 0.82974 0.16575 0.04862 0.19100 1.17444 0.81406 0.75521 0.50035 0.83143 0.93233 0.82973 0.16574 0.04866 0.19097 1.17430 0.81429 0.73668 0.68237 0.86148 0.94656 0.86819 0.14912 0.24973 0.16114 0.52048 0.21853 0.52048 0.21853 0.52273 0.22348 0.52273 0.22348 0.52151 0.24615 0.51718 0.22947 0.51701 0.26579 0.51582 0.25377 0.51582 0.25377 0.51701 0.26579 0.52417 0.22580 0.52417 0.22581 0.51869 0.28231 0.51554 0.25780 0.51554 0.25780 0.4646 0.0003 -1.1639 1.2532 -70.2110 -63.0542 -68.2835 -0.0012 3.4105 0.0012 -3.0281 4.1287 -1.1006 -0.0012 3.4105 0.0012 24.3737 0.0115 -1.2868 8.2643 0.0069 -17.2199 14.8609 0.0038 -2.0652 -0.0027 -1529.5704 -415.9454 -298.1931 -0.0440 11.1280 -0.0262 -0.0126 -0.0048 -0.0109 -297.1434 -314.3582 -118.0835 0.0061 -6.3708 -0.0143 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 0 134.1137 AuxInfo=1/0/N:11,9,10,6,7,8,4,5,2,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3/rA:26NCCCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s4;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467743 0.000000 2.467741 1.581470 0.000000 3.764608 1.579799 2.470408 0.000000 3.764631 2.470400 1.579798 2.280875 0.000000 3.815139 2.424034 2.424023 1.562582 1.562584 0.000000 1.496082 1.567289 2.485722 2.667131 3.533042 3.147735 0.000000 1.496082 2.485716 1.567293 3.533003 2.667142 3.147684 2.353759 0.000000 4.847184 2.491743 2.892694 1.538772 2.341218 2.373861 3.947052 4.335008 0.000000 4.847171 2.892643 2.491740 2.341212 1.538772 2.373874 4.334986 3.947058 1.365032 0.000000 1.483784 3.223070 3.223054 4.749059 4.749054 5.063752 2.485665 2.485666 5.611130 5.611096 0.000000 3.059185 1.103519 2.243213 2.221743 3.230653 3.382950 2.215041 3.253212 2.666480 3.225224 3.340386 0.000000 3.059157 2.243218 1.103519 3.230696 2.221741 3.382954 3.253191 2.215045 3.225333 2.666502 3.340329 2.411847 0.000000 4.270585 2.268146 3.468550 1.101458 3.338422 2.286938 2.927092 4.337846 2.253577 3.320019 5.255473 2.733841 4.239828 0.000000 4.270633 3.468549 2.268143 3.338421 1.101457 2.286939 4.337910 2.927126 3.320016 2.253580 5.255475 4.239788 2.733816 4.354405 0.000000 3.337611 2.688595 2.688567 2.249124 2.249123 1.104058 2.820039 2.819951 3.390566 3.390573 4.744181 3.772587 3.772562 2.727257 2.727257 0.000000 4.892765 3.436651 3.436643 2.231883 2.231885 1.102757 4.179087 4.179038 2.665890 2.665920 6.164877 4.306040 4.306051 2.689857 2.689855 1.801875 0.000000 2.142968 2.240670 3.401824 3.317003 4.522386 4.097744 1.103839 3.312066 4.539759 5.124880 2.584198 2.422472 3.982485 3.312281 5.386205 3.819459 5.074928 0.000000 2.128362 2.208158 3.042553 2.685202 3.678218 2.860504 1.107622 2.783403 4.166846 4.598285 3.383390 3.054593 4.001504 2.724717 4.414482 2.260780 3.755968 1.785086 0.000000 2.128366 3.042522 2.208164 3.678130 2.685228 2.860417 2.783397 1.107622 4.598266 4.166860 3.383398 4.001495 3.054609 4.414354 2.724803 2.260632 3.755883 3.829270 2.770246 0.000000 2.142966 3.401831 2.240671 4.522360 3.316995 4.097678 3.312067 1.103839 5.124926 4.539773 2.584202 3.982530 2.422480 5.386156 3.312277 3.819343 5.074859 4.142873 3.829272 1.785088 0.000000 5.696044 3.245759 3.847175 2.343064 3.412040 3.394052 4.683240 5.318048 1.093573 2.208553 6.321104 3.102158 4.016125 2.682466 4.352064 4.391545 3.540992 5.084628 4.947628 5.652534 6.085089 0.000000 5.696029 3.847113 3.245752 3.412033 2.343063 3.394067 5.318015 4.683260 2.208553 1.093573 6.321052 4.015990 3.102167 4.352067 2.682471 4.391555 3.541029 6.085019 5.652552 4.947673 5.084659 2.697231 0.000000 2.201478 3.029030 3.029008 4.607225 4.607202 5.128479 2.815102 2.815109 5.202349 5.202298 1.118224 2.824317 2.824252 5.189251 5.189220 5.048599 6.219711 2.859163 3.871721 3.871730 2.859182 5.801306 5.801228 0.000000 2.120459 4.125937 3.768875 5.617930 5.243633 5.715940 3.430829 2.752318 6.416323 6.223805 1.104570 4.307338 3.775425 6.208815 5.548708 5.330287 6.801323 3.637482 4.204805 3.569703 2.418064 7.185862 6.843126 1.797737 0.000000 2.120458 3.768897 4.125926 5.243646 5.617937 5.715963 2.752319 3.430829 6.223836 6.416287 1.104570 3.775484 4.307283 5.548717 6.208832 5.330321 6.801347 2.418066 3.569690 4.204811 3.637483 6.843167 7.185804 1.797736 1.782396 0.000000 2.5341634 0.8525934 0.7956854 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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4547 LenP2D= 16383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.60D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.933326716923 -443.990415995736 -0.057089278812 -444.127908616001 -0.137492620265 -444.128893663694 -0.000985047693 -444.130696241186 -0.001802577492 -444.130705836521 -0.000009595335 -444.130710261292 -0.000004424771 -444.130916799155 -0.000206537863 -444.130917194960 -0.000000395806 -444.130917187586 0.000000007374 -444.130917257425 -0.000000069839 -444.130917258781 -0.000000001356 -444.130917258912 -0.000000000131 -444.130917258910 0.000000000002 -444.130917258922 -0.000000000012 -444.130917259 15 4.420556606641e+02 -2.329065268086e+03 7.940052280738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82781712e-01 1.07420426e-04 -4.57900563e-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 7 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 -0.009807369 0.000002443 -0.016225503 0.001052574 -0.001355611 -0.004003704 0.001054125 0.001356433 -0.004006793 0.004951377 0.007560726 0.001692616 0.004951191 -0.007560589 0.001686285 -0.004912863 0.000000524 -0.005313021 -0.004360743 0.001082892 0.014931776 -0.004362567 -0.001089605 0.014931712 -0.003988057 -0.010729792 0.009929611 -0.003983455 0.010726049 0.009944051 -0.004197528 -0.000003029 0.013161163 0.000566614 0.000195114 0.000184444 0.000565305 -0.000194405 0.000183946 -0.000163519 -0.006478075 0.001186052 -0.000163212 0.006477665 0.001188189 -0.006304077 -0.000000508 0.002738963 0.005899230 0.000000327 -0.000363931 -0.003572772 0.002281492 -0.000470749 0.003774023 -0.001582336 -0.002996204 0.003773782 0.001583402 -0.002996940 -0.003571888 -0.002281188 -0.000471734 0.010198085 -0.007917572 -0.011856550 0.010196924 0.007923147 -0.011853932 0.004271896 0.000002516 -0.010332959 -0.000933739 0.001933597 -0.000433152 -0.000933336 -0.001933616 -0.000433639 0.016225503 0.005950857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.136228985376 -444.136241889628 -0.000012904252 -444.136241830154 0.000000059475 -444.136242000142 -0.000000169988 -444.136242001701 -0.000000001559 -444.136242002820 -0.000000001119 -444.136242002825 -0.000000000005 -444.136242002820 0.000000000005 -444.136242003 8 4.417613021192e+02 -2.324280948081e+03 7.917612838296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 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 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 -13.978501 -9.907613 -9.907603 -9.903758 -9.902723 -9.902722 -9.895184 -9.895129 -9.893272 -9.892784 -9.888759 -0.837589 -0.791942 -0.679709 -0.662910 -0.629001 -0.611157 -0.605179 -0.515372 -0.494011 -0.493559 -0.455119 -0.453400 -0.439483 -0.412506 -0.397007 -0.382256 -0.357752 -0.343010 -0.335703 -0.325178 -0.311232 -0.307150 -0.301976 -0.298060 -0.289856 -0.274972 -0.270869 -0.262768 -0.206264 -0.150866 -0.021665 0.073826 0.090285 0.099593 0.104061 0.108039 0.119047 0.119280 0.129104 0.129830 0.138498 0.140149 0.155878 0.156086 0.162582 0.169055 0.178170 0.181753 0.194115 0.204753 0.208435 0.228025 0.234503 0.235178 0.259610 0.263800 0.269507 0.279567 0.285211 0.302257 0.311999 0.312002 0.323895 0.326915 0.344030 0.350738 0.358179 0.364358 0.377477 0.384603 0.400969 0.405837 0.426196 0.437818 0.445775 0.462540 0.463644 0.478665 0.479678 0.517907 0.527807 0.534616 0.552597 0.570111 0.586098 0.600613 0.650696 0.667765 0.693301 0.704990 0.769095 0.826728 0.842348 0.874274 0.936452 0.950249 0.961740 1.002575 1.011911 1.032132 1.053581 1.068350 1.080545 1.101227 1.119385 1.150661 1.162084 1.192546 1.196829 1.215486 1.238793 1.263199 1.301329 1.327082 1.401489 1.444441 1.518578 1.537704 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1.749329 3.192080 1.773914 2.198761 2.534900 2.240939 2.589785 2.804483 2.932378 3.029494 3.049211 2.898246 3.110607 2.819961 2.990651 3.050866 3.077694 2.567680 2.736703 2.757386 2.813596 2.712081 2.680529 2.743714 2.725473 2.707243 2.785309 2.878354 3.107089 2.901346 2.956588 3.937774 57.406567 57.396521 57.403499 57.421666 57.407237 57.388153 57.415363 57.380919 57.364928 57.392049 80.072280 4.417613021192D+02 PT859.600S 2017-12-19T15:59:35.000+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 N 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 -0.058581 -0.165548 -0.165547 -0.272230 -0.272227 -0.532907 -0.483035 -0.483036 -0.242927 -0.242927 -0.643878 0.260987 0.260986 0.253787 0.253787 0.232334 0.253348 0.217200 0.230415 0.230413 0.217201 0.250026 0.250025 0.199004 0.226664 0.226664 0.00000 -9.90272 -9.89518 -9.89513 -9.89327 -9.89278 -9.88876 -0.83759 -0.79194 -0.67971 -0.66291 -0.62900 -0.61116 -0.60518 -0.51537 -0.49401 -0.49356 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15949 0.83080 0.84291 0.72861 1.00283 0.87747 1.10330 0.17452 0.05134 0.27277 1.17441 0.81404 0.72436 0.58322 0.84488 0.84674 0.89731 0.03844 0.07105 0.17530 1.17441 0.81404 0.72436 0.58322 0.84488 0.84676 0.89729 0.03844 0.07111 0.17523 1.17439 0.81408 0.72684 0.62151 0.84775 0.90821 0.84492 0.03865 0.21946 0.06496 1.17439 0.81408 0.72684 0.62151 0.84775 0.90819 0.84493 0.03865 0.21941 0.06501 1.17437 0.81412 0.72787 0.64472 0.93009 0.82079 0.88605 0.33682 0.07844 0.11859 1.17437 0.81412 0.73270 0.64966 0.84624 0.84930 0.92623 0.14542 0.12991 0.21299 1.17437 0.81412 0.73270 0.64966 0.84626 0.84929 0.92622 0.14544 0.12993 0.21296 1.17448 0.81408 0.75443 0.51788 0.81359 0.92151 0.83455 0.17111 0.04454 0.18289 1.17448 0.81408 0.75443 0.51787 0.81358 0.92152 0.83454 0.17110 0.04458 0.18286 1.17431 0.81432 0.73533 0.68340 0.87858 0.94624 0.84587 0.16150 0.24303 0.14755 0.52040 0.22177 0.52040 0.22177 0.51830 0.23810 0.51830 0.23810 0.51789 0.26057 0.51406 0.23463 0.51700 0.26339 0.51694 0.25715 0.51694 0.25716 0.51700 0.26339 0.51394 0.24953 0.51394 0.24953 0.51215 0.29237 0.51388 0.26025 0.51388 0.26025 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 N 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 -0.044039 -0.169741 -0.169748 -0.260775 -0.260771 -0.531867 -0.480940 -0.480939 -0.229049 -0.229048 -0.630112 0.257826 0.257825 0.243598 0.243599 0.221542 0.251311 0.219613 0.225908 0.225906 0.219615 0.236529 0.236529 0.195478 0.225875 0.225876 0.00000 1.61779641e-01 1.01658293e-04 -4.38696159e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4112 0.0003 -1.1151 1.1885 -71.4194 -63.4496 -67.7356 -0.0013 3.1948 0.0011 -3.8845 4.0853 -0.2008 -0.0013 3.1948 0.0011 26.7718 0.0116 -2.6393 7.7894 0.0078 -20.4412 15.8042 0.0039 -2.5377 -0.0031 -1545.4213 -412.5810 -317.4096 -0.0479 20.4052 -0.0270 -0.0106 -6.9784 -0.0095 -296.5861 -312.0781 -120.7936 0.0068 -6.9205 -0.0133 0 -444.136242 7.761E-9 2.765E-5 -2.8880277,3.0372946,-0.1492669,-0.0009404,2.3752788,0.0007962 C01 [X(C10H15N1)] 0.1617796 0.0001017 -0.4386962 @ -0.000064556 0.000000008 0.000041880 -0.000002653 -0.000038145 0.000036041 -0.000001404 0.000037373 0.000035837 -0.000036631 0.000018352 -0.000015248 -0.000039171 -0.000018593 -0.000017178 -0.000032345 0.000000064 0.000030533 0.000099163 -0.000047350 0.000015761 0.000098577 0.000047478 0.000014243 0.000007355 -0.000003144 -0.000001274 0.000012380 0.000003512 0.000005235 -0.000051423 0.000000159 -0.000090658 0.000008372 0.000004514 0.000000094 0.000007457 -0.000004481 -0.000000070 0.000009271 -0.000020246 0.000004630 0.000009790 0.000020285 0.000004349 -0.000030395 0.000000040 0.000006187 -0.000002708 -0.000000145 -0.000006300 -0.000017890 -0.000002146 0.000000278 -0.000009891 0.000009461 -0.000018221 -0.000010135 -0.000009644 -0.000018647 -0.000017829 0.000002366 0.000000389 0.000017287 -0.000025708 -0.000014411 0.000017477 0.000025795 -0.000013775 0.000014287 0.000000032 -0.000002671 0.000007796 -0.000000506 0.000001493 0.000007819 0.000000669 0.000001508 134.1137 AuxInfo=1/0/N:11,9,10,6,7,8,4,5,2,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3/rA:26NCCCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s4;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000233459 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,4,5,2,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3/rA:26NCCCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s4;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18863.inp" -scrdir="/scratch/" chk=000233459-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 000233459 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 14 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 14.0030740 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 2 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 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| 0.000176 0.000045 0.007962 0.001954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.164387e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 646.6221286790 140 324 140 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 134.1137 AuxInfo=1/0/N:11,9,10,6,7,8,4,5,2,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3/rA:26NCCCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s4;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467742 0.000000 2.467741 1.581469 0.000000 3.764608 1.579799 2.470408 0.000000 3.764630 2.470400 1.579798 2.280875 0.000000 3.815139 2.424034 2.424023 1.562582 1.562583 0.000000 1.496082 1.567288 2.485722 2.667131 3.533041 3.147735 0.000000 1.496082 2.485715 1.567292 3.533003 2.667142 3.147684 2.353759 0.000000 4.847184 2.491744 2.892695 1.538772 2.341218 2.373861 3.947052 4.335009 0.000000 4.847170 2.892643 2.491739 2.341212 1.538771 2.373873 4.334985 3.947058 1.365032 0.000000 1.483784 3.223070 3.223054 4.749059 4.749054 5.063753 2.485665 2.485666 5.611131 5.611096 0.000000 3.059184 1.103519 2.243213 2.221743 3.230653 3.382950 2.215041 3.253211 2.666481 3.225223 3.340386 0.000000 3.059157 2.243218 1.103520 3.230696 2.221741 3.382954 3.253191 2.215044 3.225334 2.666502 3.340330 2.411846 0.000000 4.270584 2.268145 3.468549 1.101456 3.338421 2.286938 2.927091 4.337845 2.253577 3.320018 5.255473 2.733841 4.239828 0.000000 4.270633 3.468549 2.268143 3.338422 1.101458 2.286938 4.337910 2.927126 3.320017 2.253580 5.255475 4.239788 2.733817 4.354404 0.000000 3.337610 2.688594 2.688567 2.249125 2.249122 1.104058 2.820039 2.819951 3.390566 3.390573 4.744181 3.772587 3.772562 2.727257 2.727256 0.000000 4.892765 3.436650 3.436643 2.231883 2.231885 1.102756 4.179087 4.179038 2.665890 2.665920 6.164877 4.306040 4.306051 2.689856 2.689854 1.801875 0.000000 2.142968 2.240670 3.401824 3.317003 4.522386 4.097744 1.103839 3.312066 4.539759 5.124879 2.584198 2.422472 3.982485 3.312281 5.386205 3.819459 5.074928 0.000000 2.128362 2.208158 3.042553 2.685202 3.678217 2.860504 1.107622 2.783404 4.166846 4.598284 3.383390 3.054594 4.001504 2.724717 4.414482 2.260780 3.755968 1.785086 0.000000 2.128366 3.042521 2.208163 3.678131 2.685228 2.860417 2.783397 1.107622 4.598266 4.166859 3.383397 4.001494 3.054609 4.414353 2.724802 2.260632 3.755883 3.829269 2.770246 0.000000 2.142966 3.401831 2.240671 4.522360 3.316995 4.097678 3.312067 1.103839 5.124926 4.539772 2.584202 3.982529 2.422480 5.386155 3.312277 3.819343 5.074859 4.142873 3.829272 1.785088 0.000000 5.696044 3.245759 3.847175 2.343064 3.412040 3.394052 4.683240 5.318048 1.093572 2.208553 6.321104 3.102158 4.016125 2.682466 4.352064 4.391545 3.540992 5.084628 4.947628 5.652534 6.085089 0.000000 5.696029 3.847113 3.245752 3.412034 2.343064 3.394067 5.318015 4.683260 2.208554 1.093573 6.321053 4.015990 3.102168 4.352067 2.682471 4.391554 3.541029 6.085020 5.652552 4.947673 5.084659 2.697231 0.000000 2.201478 3.029030 3.029008 4.607226 4.607202 5.128480 2.815102 2.815109 5.202349 5.202298 1.118225 2.824317 2.824252 5.189251 5.189220 5.048600 6.219711 2.859163 3.871722 3.871730 2.859182 5.801306 5.801229 0.000000 2.120459 4.125937 3.768875 5.617931 5.243632 5.715941 3.430830 2.752318 6.416324 6.223805 1.104570 4.307338 3.775425 6.208814 5.548707 5.330287 6.801323 3.637483 4.204806 3.569703 2.418063 7.185862 6.843127 1.797737 0.000000 2.120458 3.768897 4.125926 5.243647 5.617937 5.715963 2.752319 3.430830 6.223837 6.416287 1.104570 3.775484 4.307283 5.548717 6.208832 5.330322 6.801347 2.418066 3.569690 4.204811 3.637483 6.843168 7.185805 1.797736 1.782397 0.000000 C10H15N 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 0 134.1137 AuxInfo=1/0/N:11,9,10,6,7,8,4,5,2,3,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3/rA:26NCCCCCCCC3C3CHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1s3;s4;s5s9;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5341636 0.8525934 0.7956853 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= 4656 NPrTT= 23281 LenC2= 4547 LenP2D= 16383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.60D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.947190967033 -444.000957012868 -0.053766045835 -444.133558702885 -0.132601690017 -444.134513493519 -0.000954790635 -444.136339825142 -0.001826331623 -444.136348771113 -0.000008945971 -444.136351160996 -0.000002389883 -444.136233867536 0.000117293460 -444.136234304748 -0.000000437211 -444.136234288143 0.000000016604 -444.136234384621 -0.000000096477 -444.136234386134 -0.000000001513 -444.136234386297 -0.000000000163 -444.136234386309 -0.000000000011 -444.136234386313 -0.000000000004 -444.136234386 15 4.417613232708e+02 -2.324281023750e+03 7.917613374139e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122535. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 1.37D+02 6.95D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 4.05D+01 2.61D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 7.97D-02 3.83D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 1.03D-05 5.73D-04. 39 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 5.29D-10 2.63D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 2.25D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 354 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.262 0.000 101.754 0.808 0.000 87.523 165.676 -0.002 195.710 3.107 0.002 150.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT968.600S 2017-12-19T16:03:52.000+01:00 -13.97850 -9.90761 -9.90760 -9.90376 -9.90272 -9.90272 -9.89518 -9.89513 -9.89327 -9.89278 -9.88876 -0.83759 -0.79194 -0.67971 -0.66291 -0.62900 -0.61116 -0.60518 -0.51537 -0.49401 -0.49356 -0.45512 -0.45340 -0.43948 -0.41250 -0.39701 -0.38226 -0.35775 -0.34301 -0.33570 -0.32518 -0.31123 -0.30715 -0.30198 -0.29806 -0.28985 -0.27497 -0.27087 -0.26277 -0.20626 -0.15087 -0.02166 0.07383 0.09028 0.09960 0.10406 0.10804 0.11905 0.11928 0.12910 0.12983 0.13850 0.14015 0.15588 0.15609 0.16258 0.16906 0.17817 0.18175 0.19411 0.20475 0.20843 0.22803 0.23450 0.23518 0.25961 0.26380 0.26951 0.27957 0.28521 0.30226 0.31200 0.31200 0.32390 0.32691 0.34403 0.35074 0.35818 0.36437 0.37748 0.38460 0.40097 0.40583 0.42620 0.43782 0.44578 0.46254 0.46364 0.47867 0.47968 0.51791 0.52781 0.53462 0.55260 0.57011 0.58611 0.60062 0.65069 0.66777 0.69330 0.70499 0.76910 0.82673 0.84235 0.87427 0.93645 0.95025 0.96174 1.00257 1.01191 1.03213 1.05359 1.06835 1.08055 1.10122 1.11939 1.15066 1.16209 1.19255 1.19683 1.21549 1.23879 1.26320 1.30133 1.32708 1.40149 1.44444 1.51858 1.53770 22.42239 22.52623 22.57733 22.57886 22.61487 22.65467 22.65875 22.68690 22.69515 22.72112 31.54211 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 N 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 -0.044022 -0.169744 -0.169750 -0.260761 -0.260757 -0.531877 -0.480952 -0.480952 -0.229051 -0.229047 -0.630139 0.257822 0.257821 0.243601 0.243601 0.221549 0.251310 0.219611 0.225915 0.225913 0.219613 0.236529 0.236528 0.195479 0.225880 0.225881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.044022 0.088077 0.088071 -0.017160 -0.017156 -0.059018 -0.035426 -0.035426 0.007478 0.007480 0.017101 0.00000 -1.55546016e-01 -7.92395950e-06 -4.40957316e-01 1.15261561e+02 -4.41202481e-04 1.01754281e+02 8.08299990e-01 3.78112630e-04 8.75230153e+01 -28.5183 -8.0096 -0.0006 -0.0005 -0.0002 12.4722 102.6004 146.2278 211.1763 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 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 102.5944 146.1698 211.1702 240.1072 264.2547 344.0229 417.7206 426.8652 447.1333 497.1900 589.5994 629.5566 669.7246 708.8217 759.5302 765.8543 796.2761 825.7456 887.0298 892.0353 901.1280 918.4027 937.8084 950.8036 956.9879 984.1669 993.1241 1007.0895 1017.1057 1033.3716 1036.6361 1065.4721 1090.6467 1103.7605 1118.3161 1141.4438 1150.8611 1172.4326 1225.3191 1226.2131 1233.1324 1250.8499 1252.1317 1259.2692 1280.7167 1288.4936 1310.6128 1312.5160 1313.6095 1320.4278 1425.7162 1465.6203 1465.9953 1468.5377 1480.6224 1488.2958 1580.4580 2870.4208 2980.6313 2984.6160 3019.5032 3023.0568 3023.4389 3038.4095 3061.7497 3066.9005 3070.1112 3075.4320 3079.9322 3091.6512 3151.7502 3185.3510 2.8713 2.5915 1.0387 3.5112 3.1695 2.5528 2.1076 2.5655 2.5818 1.9392 3.2845 3.5266 2.5400 1.7446 4.1701 4.0443 2.7267 4.4669 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