Gaussian 09 GINC-KIMIK2024 CBGUSER 000048436 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:11,16,15,14,7,13,9,10,8,12,6,5,4,2,1,3/CRV:3.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s6;s2s5s6;s7;s3s4s5;s4;s9;s9;s13;s7;s7;s11;s11;s11;s5;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22049.inp" -scrdir="/scratch/" chk=000048436.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048436 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 9 9 11 11 11 13 13 13 14 14 14 15 15 16 16 16 8 10 12 8 12 13 10 12 22 7 8 9 10 11 17 18 14 15 19 20 21 16 23 24 25 26 27 28 29 30 31 32 1.2358 1.2326 1.2341 1.4024 1.4042 1.4601 1.3802 1.3889 1.0164 1.5353 1.5202 1.5032 1.5119 1.5136 1.098 1.0984 1.4999 1.3413 1.0959 1.0943 1.0942 1.5148 1.0959 1.0957 1.0942 1.0944 1.0961 1.087 1.0815 1.095 1.095 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 10 10 12 7 7 7 8 8 9 6 6 6 11 11 17 1 1 4 6 6 14 2 2 5 7 7 7 19 19 20 3 3 4 4 4 4 16 16 23 9 9 9 25 25 26 9 9 28 13 13 13 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 12 13 13 12 22 22 8 9 10 9 10 10 11 17 18 17 18 18 4 6 6 14 15 15 5 6 6 19 20 21 20 21 21 4 5 5 16 23 24 23 24 24 25 26 27 26 27 27 28 29 29 30 31 32 31 32 32 125.8443 116.1974 117.9567 128.4266 115.8298 115.7429 108.0466 111.2797 107.9961 105.8335 118.007 105.6563 111.1269 111.8576 111.7732 107.6909 106.4419 107.6864 123.0481 120.5132 116.4369 116.1676 121.9152 121.9171 121.9132 122.4626 115.6226 109.5307 112.2108 112.5655 107.0102 106.739 108.4926 124.2749 120.2238 115.5006 111.4877 109.3505 110.0821 109.2282 109.6543 106.9248 111.611 111.4693 111.4617 108.5772 106.7592 106.714 119.7502 125.5925 114.6551 111.2115 111.1832 110.4083 107.6316 108.1397 108.1382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 8 8 13 13 8 8 8 12 12 12 12 12 22 22 10 10 22 22 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 6 15 15 15 6 6 14 14 4 4 4 23 23 23 24 24 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 12 12 12 12 13 13 13 13 13 13 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 16 23 24 16 23 24 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 1 4 1 4 1 4 14 15 14 15 14 15 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 28 29 30 31 32 30 31 32 30 31 32 178.4769 -2.0061 -1.054 178.463 179.5699 -0.7496 -0.9065 178.7739 90.0007 -149.1107 -31.9228 -89.5688 31.3197 148.5076 -178.8647 1.5884 0.8135 -178.7334 -179.3115 0.9941 1.0101 -178.6843 70.0366 -50.3622 -171.2068 -174.1873 65.4139 -55.4306 -58.6545 -179.0533 60.1022 61.2489 -118.2812 -58.0363 122.4337 -175.9768 4.4931 176.989 -3.0334 -65.88 114.0976 60.0212 -120.0012 -61.0249 118.5193 176.1753 -4.2805 58.1407 -122.3151 -177.2998 -58.6067 64.1234 -54.4668 64.2263 -173.0436 60.786 179.479 -57.7908 -63.3922 58.2102 177.3328 116.6302 -121.7673 -2.6447 179.914 -0.6601 -0.1098 179.3162 -60.3169 59.6075 179.6351 178.7231 -61.3525 58.6751 61.8536 -178.222 -58.1944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7825 LenP2D= 26504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.28D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00325 0.00422 0.00571 0.00674 0.00739 0.00864 0.01316 0.01333 0.01490 0.01636 0.01897 0.02482 0.02856 0.02884 0.03373 0.03507 0.03608 0.04451 0.04838 0.05121 0.05486 0.05515 0.05625 0.05783 0.05814 0.05861 0.07084 0.07199 0.08153 0.09473 0.09584 0.12286 0.12763 0.14792 0.15489 0.15850 0.15935 0.15999 0.16000 0.16000 0.16000 0.16002 0.16014 0.16062 0.16110 0.16336 0.18323 0.21948 0.22229 0.23351 0.24183 0.24849 0.25000 0.25022 0.25086 0.25609 0.26955 0.27953 0.30102 0.30729 0.30924 0.31824 0.33350 0.33787 0.33886 0.34053 0.34125 0.34140 0.34189 0.34238 0.34249 0.34282 0.34313 0.34326 0.34342 0.34620 0.35147 0.35625 0.36271 0.37225 0.42827 0.44378 0.45074 0.46876 0.49177 0.57221 0.83736 0.88986 0.89757 RFO step: Lambda=-4.18988626D-07. 1 2 3 0.00162526 0.00000163 0.00000000 0.00000329 0.00000305 0.00000305 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.37856 2.37502 2.37787 2.67683 2.66837 2.82441 2.65150 2.66141 1.93873 2.95442 2.92843 2.94507 2.91368 2.91657 2.08596 2.08636 2.87284 2.56000 2.08687 2.08933 2.08934 2.90950 2.08128 2.08194 2.09281 2.09317 2.08300 2.07113 2.06553 2.08594 2.08581 2.08759 2.17558 2.06268 2.04486 2.23841 2.04088 2.00357 1.87650 1.97863 1.87842 1.86456 2.00421 1.86476 1.98672 1.87382 1.87363 1.91515 1.91354 1.89867 2.09589 2.10592 2.08135 2.01829 2.13784 2.12705 2.09761 2.14738 2.03816 1.91653 1.95233 1.95281 1.87231 1.87196 1.89440 2.14901 2.11216 2.02190 1.95370 1.86712 1.86122 1.93281 1.93068 1.91590 1.94988 1.94977 1.93262 1.87175 1.87790 1.87843 2.10107 2.15226 2.02985 1.93688 1.93720 1.91233 1.90801 1.88323 1.88465 -3.11447 0.03523 0.03987 -3.09361 -3.12546 0.03179 0.00350 -3.12244 1.52550 -2.63749 -0.58822 -1.60431 0.51590 2.56517 3.08683 -0.06411 -0.02594 3.10631 3.14061 -0.01628 -0.02930 3.09700 1.08293 -1.04031 -3.07919 3.13976 1.01652 -1.02236 -1.08509 3.07486 1.03598 0.94978 -2.19997 -1.17961 1.95383 3.03946 -0.11029 -3.13598 0.00882 -1.07222 2.07258 1.08096 -2.05743 -0.94159 2.20964 -3.03020 0.12102 1.18898 -1.94298 3.13555 -1.07092 1.05897 -1.04749 1.02923 -3.12407 1.03680 3.11352 -1.03978 -1.05090 1.04590 3.13939 2.08751 -2.09888 -0.00539 3.13966 -0.00153 0.00148 -3.13971 -1.05888 1.06656 -3.13677 -3.14081 -1.01536 1.06449 1.01417 3.13961 -1.06372 0.00006 0.00002 0.00003 -0.00006 -0.00008 0.00003 -0.00007 -0.00004 -0.00002 0.00008 -0.00007 -0.00006 -0.00006 -0.00006 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00008 0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00008 -0.00003 0.00007 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00006 0.00002 -0.00004 -0.00005 0.00006 -0.00007 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00012 0.00003 0.00005 0.00006 0.00004 0.00002 0.00024 0.00015 -0.00010 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00007 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00004 0.00002 0.00004 0.00005 0.00000 0.00003 -0.00001 0.00003 0.00003 -0.00005 0.00014 -0.00010 0.00004 0.00005 -0.00008 0.00000 -0.00006 -0.00011 0.00009 -0.00004 0.00011 0.00033 -0.00020 -0.00011 -0.00002 0.00000 -0.00002 -0.00012 -0.00001 0.00014 -0.00010 0.00006 0.00004 -0.00007 -0.00005 0.00011 0.00003 -0.00007 -0.00008 0.00006 0.00009 -0.00002 -0.00005 0.00006 0.00002 0.00013 -0.00005 0.00000 -0.00006 -0.00004 0.00002 -0.00020 0.00000 0.00006 -0.00002 0.00009 0.00008 0.00003 -0.00007 0.00003 -0.00006 -0.00005 0.00000 0.00005 0.00004 0.00002 0.00045 -0.00084 0.00061 -0.00068 0.00144 -0.00089 0.00128 -0.00105 -0.00002 -0.00004 -0.00005 0.00013 0.00011 0.00011 0.00133 0.00076 0.00066 0.00008 -0.00133 0.00094 -0.00066 0.00161 -0.00031 -0.00036 -0.00018 -0.00024 -0.00028 -0.00010 -0.00020 -0.00025 -0.00007 0.00129 0.00259 0.00131 0.00261 0.00113 0.00243 -0.00099 -0.00147 -0.00096 -0.00144 -0.00089 -0.00137 -0.00304 -0.00245 -0.00294 -0.00235 -0.00311 -0.00252 0.00029 0.00034 0.00021 0.00025 0.00030 0.00017 0.00021 0.00026 0.00013 -0.00123 -0.00139 -0.00125 -0.00075 -0.00092 -0.00077 0.00065 0.00021 0.00014 -0.00029 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00009 0.00009 0.00008 0.00003 0.00002 0.00004 -0.00002 -0.00006 -0.00013 -0.00008 -0.00009 -0.00002 -0.00026 -0.00021 0.00018 -0.00006 -0.00010 -0.00001 0.00003 -0.00009 0.00005 -0.00008 -0.00001 -0.00004 0.00011 -0.00003 -0.00005 -0.00003 -0.00003 -0.00008 -0.00002 -0.00006 0.00000 -0.00006 -0.00003 -0.00005 -0.00012 0.00016 -0.00005 -0.00009 0.00011 -0.00007 0.00032 -0.00003 -0.00018 -0.00002 -0.00001 -0.00036 0.00022 -0.00002 0.00019 -0.00004 0.00003 0.00011 -0.00009 -0.00003 -0.00020 -0.00001 0.00021 0.00004 0.00004 -0.00009 -0.00018 0.00009 -0.00009 0.00003 0.00016 0.00001 0.00010 -0.00012 0.00004 -0.00020 0.00007 -0.00012 0.00013 -0.00007 0.00018 0.00021 -0.00021 -0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00005 -0.00004 0.00007 -0.00013 0.00005 0.00003 0.00001 -0.00059 0.00024 0.00005 0.00088 0.00071 -0.00024 0.00007 -0.00088 0.00111 0.00120 0.00139 0.00171 0.00180 0.00198 -0.00137 -0.00266 0.00030 -0.00099 0.00065 0.00158 -0.00099 -0.00005 0.00005 -0.00012 -0.00025 -0.00003 -0.00020 -0.00033 0.00013 -0.00004 -0.00017 -0.00033 -0.00116 -0.00057 -0.00140 -0.00042 -0.00125 0.00189 0.00235 0.00187 0.00233 0.00174 0.00220 0.00084 0.00218 0.00096 0.00229 0.00120 0.00253 0.00143 0.00140 0.00141 0.00161 0.00158 0.00159 0.00173 0.00170 0.00171 0.00278 0.00282 0.00263 0.00232 0.00236 0.00218 -0.00075 -0.00029 -0.00027 0.00020 -0.00019 -0.00010 -0.00012 -0.00023 -0.00015 -0.00017 -0.00051 -0.00043 -0.00045 0.00003 0.00006 0.00007 0.00010 -0.00004 -0.00009 -0.00002 -0.00005 -0.00001 -0.00002 -0.00006 0.00007 -0.00004 -0.00008 0.00002 0.00005 -0.00008 -0.00002 -0.00006 -0.00001 -0.00003 0.00008 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00009 0.00002 0.00006 0.00000 -0.00004 0.00002 -0.00007 0.00026 -0.00014 -0.00009 -0.00005 0.00010 -0.00003 0.00002 -0.00013 0.00017 -0.00004 0.00000 -0.00002 -0.00010 0.00013 -0.00030 0.00004 0.00025 -0.00003 -0.00002 0.00004 -0.00015 0.00002 -0.00017 0.00009 0.00024 -0.00001 0.00005 -0.00006 0.00005 -0.00007 0.00001 -0.00012 0.00008 -0.00010 0.00020 0.00001 -0.00021 0.00002 0.00001 0.00011 0.00007 0.00001 -0.00009 0.00009 -0.00009 0.00003 -0.00013 0.00010 0.00007 0.00003 -0.00014 -0.00060 0.00066 0.00020 0.00214 -0.00113 0.00135 -0.00193 0.00109 0.00116 0.00134 0.00184 0.00190 0.00209 -0.00004 -0.00191 0.00096 -0.00091 -0.00067 0.00253 -0.00165 0.00155 -0.00026 -0.00048 -0.00043 -0.00026 -0.00048 -0.00043 -0.00008 -0.00029 -0.00024 0.00097 0.00143 0.00075 0.00121 0.00071 0.00118 0.00090 0.00088 0.00091 0.00089 0.00085 0.00084 -0.00220 -0.00027 -0.00198 -0.00006 -0.00191 0.00001 0.00172 0.00174 0.00162 0.00185 0.00188 0.00175 0.00194 0.00196 0.00184 0.00155 0.00142 0.00139 0.00157 0.00144 0.00140 -0.00011 -0.00008 -0.00013 -0.00010 -0.00015 -0.00007 -0.00010 -0.00018 -0.00010 -0.00012 -0.00042 -0.00034 -0.00036 2.37860 2.37508 2.37794 2.67693 2.66833 2.82432 2.65148 2.66135 1.93872 2.95440 2.92837 2.94515 2.91364 2.91649 2.08598 2.08641 2.87276 2.55997 2.08681 2.08932 2.08931 2.90958 2.08127 2.08192 2.09279 2.09318 2.08297 2.07111 2.06550 2.08593 2.08577 2.08759 2.17549 2.06270 2.04492 2.23841 2.04084 2.00359 1.87643 1.97889 1.87828 1.86447 2.00416 1.86486 1.98669 1.87384 1.87350 1.91532 1.91351 1.89868 2.09587 2.10581 2.08148 2.01799 2.13789 2.12730 2.09757 2.14736 2.03820 1.91639 1.95235 1.95264 1.87240 1.87220 1.89439 2.14906 2.11210 2.02196 1.95363 1.86714 1.86110 1.93289 1.93057 1.91610 1.94989 1.94956 1.93264 1.87176 1.87801 1.87850 2.10107 2.15217 2.02994 1.93679 1.93723 1.91220 1.90811 1.88330 1.88469 -3.11462 0.03463 0.04053 -3.09341 -3.12331 0.03066 0.00485 -3.12436 1.52659 -2.63633 -0.58687 -1.60247 0.51780 2.56725 3.08679 -0.06602 -0.02498 3.10540 3.13993 -0.01376 -0.03095 3.09855 1.08266 -1.04079 -3.07961 3.13949 1.01604 -1.02279 -1.08517 3.07456 1.03573 0.95075 -2.19854 -1.17886 1.95504 3.04017 -0.10911 -3.13508 0.00970 -1.07131 2.07347 1.08181 -2.05659 -0.94379 2.20936 -3.03219 0.12096 1.18707 -1.94297 3.13727 -1.06917 1.06060 -1.04564 1.03111 -3.12231 1.03874 3.11548 -1.03794 -1.04935 1.04733 3.14078 2.08907 -2.09743 -0.00398 3.13955 -0.00161 0.00135 -3.13981 -1.05904 1.06649 -3.13687 -3.14099 -1.01546 1.06436 1.01375 3.13927 -1.06409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000027 0.007249 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.082055e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 9 9 11 11 11 13 13 13 14 14 14 15 15 16 16 16 8 10 12 8 12 13 10 12 22 7 8 9 10 11 17 18 14 15 19 20 21 16 23 24 25 26 27 28 29 30 31 32 1.2587 1.2568 1.2583 1.4165 1.412 1.4946 1.4031 1.4084 1.0259 1.5634 1.5497 1.5585 1.5419 1.5434 1.1038 1.1041 1.5202 1.3547 1.1043 1.1056 1.1056 1.5396 1.1014 1.1017 1.1075 1.1077 1.1023 1.096 1.093 1.1038 1.1038 1.1047 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 10 10 12 7 7 7 8 8 9 6 6 6 11 11 17 1 1 4 6 6 14 2 2 5 7 7 7 19 19 20 3 3 4 4 4 4 16 16 23 9 9 9 25 25 26 9 9 28 13 13 13 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 12 13 13 12 22 22 8 9 10 9 10 10 11 17 18 17 18 18 4 6 6 14 15 15 5 6 6 19 20 21 20 21 21 4 5 5 16 23 24 23 24 24 25 26 27 26 27 27 28 29 29 30 31 32 31 32 32 124.6514 118.1829 117.1619 128.2514 116.934 114.7963 107.5157 113.3673 107.6255 106.8314 114.8327 106.8429 113.8307 107.3618 107.3512 109.73 109.638 108.7859 120.0855 120.6602 119.2526 115.6393 122.4894 121.871 120.1839 123.0359 116.7779 109.8093 111.86 111.8877 107.2757 107.2553 108.5414 123.1292 121.0181 115.8466 111.9388 106.9783 106.6403 110.7419 110.6197 109.773 111.7199 111.7135 110.731 107.2432 107.5957 107.6261 120.3823 123.3156 116.3021 110.9752 110.9933 109.5682 109.3211 107.9012 107.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 13 13 8 8 13 13 8 8 8 12 12 12 12 12 22 22 10 10 22 22 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 6 15 15 15 6 6 14 14 4 4 4 23 23 23 24 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 8 8 8 8 12 12 12 12 13 13 13 13 13 13 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 16 23 24 16 23 24 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 1 4 1 4 1 4 14 15 14 15 14 15 2 5 2 5 2 5 19 20 21 19 20 21 19 20 21 25 26 27 25 26 27 28 29 28 29 30 31 32 30 31 32 30 31 -178.4462 2.0184 2.2844 -177.2509 -179.0756 1.8213 0.2005 -178.9026 87.4044 -151.1168 -33.7023 -91.92 29.5588 146.9732 176.8621 -3.6731 -1.4863 177.9785 179.9435 -0.933 -1.6785 177.445 62.0471 -59.6052 -176.4244 179.8948 58.2425 -58.5768 -62.1713 176.1764 59.3572 54.4185 -126.0488 -67.5867 111.946 174.1483 -6.319 -179.6783 0.5056 -61.4337 118.7502 61.9343 -117.8818 -53.9491 126.6028 -173.6179 6.9339 68.1235 -111.3246 179.654 -61.359 60.6748 -60.0166 58.9705 -178.9958 59.4043 178.3914 -59.5749 -60.212 59.9259 179.874 119.6054 -120.2567 -0.3086 179.8894 -0.0874 0.0845 -179.8923 -60.6695 61.1095 -179.724 -179.9549 -58.1759 60.9906 58.1076 179.8866 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:11,16,15,14,7,13,9,10,8,12,6,5,4,2,1,3/CRV:3.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s6;s2s5s6;s7;s3s4s5;s4;s9;s9;s13;s7;s7;s11;s11;s11;s5;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785494 0.000000 4.653741 4.558556 0.000000 2.320451 4.088712 2.333869 0.000000 4.061362 2.285335 2.275494 2.362260 0.000000 2.397075 2.409446 4.143311 2.485191 2.448541 0.000000 2.941266 2.958600 5.151514 3.508653 3.476836 1.535339 0.000000 1.235826 3.742297 3.630505 1.402450 2.825898 1.520181 2.472714 0.000000 2.852549 2.870417 5.159083 3.484665 3.448419 1.503192 2.508392 2.411948 0.000000 3.730470 1.232576 3.582913 2.857405 1.380184 1.511865 2.465217 2.599069 2.402483 0.000000 3.628755 3.443632 4.823490 3.591085 3.474023 2.514687 1.513644 3.033323 3.845602 2.905366 0.000000 3.623348 3.596658 1.234145 1.404235 1.388907 2.910428 3.975666 2.499041 3.966433 2.493348 3.840279 0.000000 2.734830 5.547832 2.796850 1.460062 3.699422 3.814931 4.688087 2.430348 4.668441 4.317153 4.652236 2.454793 0.000000 3.494348 3.405825 4.991253 3.652431 3.575944 2.549128 3.887707 2.999260 1.499943 2.931150 5.057708 3.968699 4.698272 0.000000 3.509442 3.614122 6.452831 4.666125 4.660377 2.488039 2.785664 3.419960 1.341265 3.455250 4.291148 5.239651 5.768395 2.485173 0.000000 3.365485 6.244817 3.438873 2.458996 4.446360 4.576585 5.700129 3.241696 5.023148 5.061992 5.936812 3.262687 1.514790 4.629483 6.137503 0.000000 2.632760 3.991489 5.825680 3.886070 4.384091 2.195046 1.098031 2.661009 2.830408 3.442451 2.122949 4.654325 4.828296 4.251592 2.793112 5.798518 0.000000 3.924205 2.738297 5.893139 4.455844 3.951999 2.194249 1.098366 3.445213 2.751852 2.730060 2.106814 4.728998 5.717248 4.164587 2.691808 6.666992 1.773383 0.000000 4.357620 4.266569 5.840942 4.607217 4.539980 3.463242 2.145014 3.974886 4.645748 3.911322 1.095856 4.908009 5.549345 5.970159 4.836616 6.874727 2.409469 2.431947 0.000000 3.233875 4.097232 4.318576 3.026297 3.488468 2.778409 2.177321 2.712119 4.202493 3.283084 1.094252 3.443136 3.845634 5.264163 4.812307 5.238053 2.512161 3.046274 1.760649 0.000000 4.384520 2.949371 4.522400 3.816726 3.039586 2.827295 2.181613 3.542992 4.177501 2.609926 1.094178 3.653810 4.994121 5.239117 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3.976853 6.038566 4.024419 4.494074 2.166254 1.103841 2.698926 2.806214 3.453515 2.179625 4.813978 5.026992 4.231563 2.806167 5.875851 0.000000 3.945832 2.655502 6.033570 4.538007 4.001901 2.166271 1.104056 3.459516 2.808795 2.694204 2.178604 4.821551 5.852115 4.236564 2.804371 6.742055 1.795085 0.000000 4.267521 4.279607 6.276697 4.838106 4.818168 3.548986 2.181001 4.028899 4.786193 4.024452 1.104321 5.245626 5.816485 6.117266 5.000235 7.089478 2.515039 2.509782 0.000000 3.009323 4.227706 4.847789 3.294295 3.876795 2.895262 2.207979 2.730438 4.341124 3.485897 1.105625 3.881083 4.102193 5.405086 4.952230 5.453834 2.539984 3.110967 1.779638 0.000000 4.211249 3.013024 4.831444 3.896837 3.283877 2.890385 2.208327 3.478229 4.339169 2.728093 1.105629 3.880568 5.072198 5.403487 4.950143 6.370029 3.111954 2.542907 1.779408 1.795063 0.000000 5.114216 2.505748 2.491561 3.297006 1.025933 3.437170 4.426732 3.858087 4.290108 2.079749 4.458419 2.061055 4.537261 4.227990 5.475289 5.286647 5.387529 4.662403 5.456286 4.652919 3.780102 0.000000 3.748053 6.008442 2.388023 2.099582 3.912324 4.630192 5.509423 3.338877 5.583097 4.806555 5.246210 2.537982 1.101368 5.442932 6.796762 2.187376 5.802784 6.471758 6.201973 4.456335 5.289854 4.513631 0.000000 2.382001 6.076018 3.761455 2.095403 4.435179 4.098904 4.736287 2.574148 4.958981 4.839058 4.635111 3.307855 1.101714 5.107412 5.958115 2.186089 4.705242 5.804904 5.472559 3.747056 5.053375 5.295661 1.802152 0.000000 4.347612 3.220593 4.373514 3.688515 3.011594 2.894720 4.343311 3.472718 2.187174 2.726709 5.405171 3.519680 4.841967 1.107467 3.248007 4.778726 4.825343 4.486359 6.366730 5.665244 5.372882 3.493603 5.484652 5.498241 0.000000 3.199010 4.366256 4.380137 3.037751 3.635400 2.892545 4.338600 2.719219 2.187242 3.472849 5.399330 3.508562 3.810497 1.107660 3.251672 3.464319 4.476886 4.825839 6.362010 5.368463 5.656497 4.408917 4.680689 4.327546 1.783438 0.000000 4.438888 4.470820 5.829040 4.622865 4.583986 3.551732 4.778367 4.021752 2.170829 4.023351 6.117783 4.907303 5.557943 1.102277 2.628444 5.226585 4.887649 4.893696 6.952065 6.365272 6.365203 5.205766 6.419107 6.002241 1.783130 1.783631 0.000000 4.546268 4.576253 7.222539 5.562019 5.516506 3.556542 4.015306 4.434263 2.130319 4.423160 5.555563 6.068840 6.619205 2.733643 1.095995 6.649305 3.831626 3.830923 6.071268 6.030557 6.028981 6.230434 7.562338 6.726375 3.503065 3.508595 2.379557 0.000000 3.951448 3.977357 7.016516 5.192407 5.146665 2.820831 2.557246 3.880413 2.157888 3.864415 4.061012 5.768606 6.335815 3.530541 1.093030 6.775011 2.278839 2.270809 4.381439 4.662594 4.659731 5.919100 7.215916 6.255136 4.196868 4.200490 3.721315 1.859451 0.000000 2.965676 6.358669 4.232089 2.792927 4.811206 4.396985 5.550097 3.111512 4.464829 5.161764 6.082810 3.804314 2.192185 3.943317 5.464195 1.103833 5.457726 6.440932 7.022498 5.512920 6.481102 5.640957 3.106641 2.529384 4.452850 2.870049 4.540971 5.870811 6.133590 0.000000 4.143158 6.294787 3.078033 2.796599 4.334944 4.896157 6.223317 3.768745 5.148560 5.131916 6.561362 3.159020 2.192359 4.367990 6.367462 1.103761 6.428121 7.048235 7.605634 6.018549 6.668364 4.915386 2.531730 3.105950 4.435276 3.377456 5.077675 6.811472 7.110313 1.800822 0.000000 4.149332 7.471896 4.226886 3.461637 5.560022 5.679449 6.737644 4.250517 6.049670 6.233243 6.921829 4.265819 2.174902 5.546665 7.127213 1.104704 6.717404 7.709605 7.851793 6.157443 7.219624 6.256390 2.528460 2.526529 5.861440 4.489907 6.219124 7.612411 7.725934 1.785624 1.786490 0.000000 0.7124803 0.4620254 0.4197006 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= 188 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7795 LenP2D= 26284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.54D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.480506210552 -762.063424869823 0.417081340730 -762.795172670985 -0.731747801162 -762.988022338398 -0.192849667414 -762.994442560579 -0.006420222181 -762.995841446036 -0.001398885457 -762.996084361168 -0.000242915132 -762.996116443396 -0.000032082228 -762.996122120441 -0.000005677045 -762.996484746117 -0.000362625676 -762.996484177019 0.000000569098 -762.996485245224 -0.000001068204 -762.996485317608 -0.000000072385 -762.996485380972 -0.000000063364 -762.996485385266 -0.000000004294 -762.996485385555 -0.000000000288 -762.996485385560 -0.000000000005 -762.996485385579 -0.000000000019 -762.996485386 18 7.604270687883e+02 -4.212888672802e+03 1.473309921286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31710933e-01 2.48700486e-01 1.29756752e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 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 -0.006386846 0.026102197 0.012748439 0.026358248 -0.021441331 -0.011017737 -0.032128541 -0.011458044 -0.003801922 -0.002542106 0.004866526 0.008421236 0.004341194 -0.009067392 -0.005348708 0.012529531 0.007170437 0.003282114 0.003899702 -0.007685101 0.013880337 0.005049328 -0.029031740 -0.009585177 0.010656247 0.010434826 -0.009103714 -0.016819316 0.013952606 0.011901403 -0.002793773 -0.006962388 0.013348504 0.017195119 0.009950817 0.004334704 -0.019072676 0.000827208 0.006740449 0.002756093 0.004787928 -0.005495655 0.009709002 0.009383678 -0.005623242 -0.001523211 0.005501641 -0.009139908 -0.001221063 0.006886343 -0.004821605 0.002624203 0.001746712 -0.008231307 0.001896630 -0.001380221 0.005806264 -0.007612340 0.001128883 0.002431897 -0.000763365 -0.006445677 -0.003007186 -0.003682388 -0.007385600 -0.003472905 -0.000665752 -0.006360495 0.000072172 0.006560471 0.001144330 0.002892580 -0.002445829 -0.007309992 -0.004138573 -0.008938217 0.001755553 -0.000122228 0.003011328 0.002734147 -0.001737151 0.002907893 0.004218233 -0.004772511 0.001421215 -0.002506303 0.006805155 0.003665730 0.005390368 -0.000241859 -0.002670424 -0.004046823 -0.004287209 -0.005316087 0.003098675 0.001283345 0.032128541 0.009284031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.010813067308 -763.010927594685 -0.000114527378 -763.010925592711 0.000002001975 -763.010928245789 -0.000002653078 -763.011158221346 -0.000229975558 -763.011158435780 -0.000000214434 -763.011158412797 0.000000022984 -763.011158635924 -0.000000223128 -763.011158659696 -0.000000023772 -763.011158661922 -0.000000002226 -763.011158662000 -0.000000000078 -763.011158662012 -0.000000000012 -763.011158662019 -0.000000000007 -763.011158662 13 7.593927624301e+02 -4.169695861529e+03 1.452436021488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775584 -18.772526 -18.771070 -14.078155 -14.073103 -10.069373 -10.040572 -10.037230 -9.960867 -9.948757 -9.936194 -9.912652 -9.905069 -9.900558 -9.899209 -9.895039 -1.013410 -0.985328 -0.982940 -0.897865 -0.868652 -0.780162 -0.715303 -0.706546 -0.668464 -0.635807 -0.628857 -0.613627 -0.591037 -0.555453 -0.537843 -0.513616 -0.485395 -0.460341 -0.442827 -0.429036 -0.415796 -0.412073 -0.409039 -0.404904 -0.392940 -0.384140 -0.374975 -0.373483 -0.366871 -0.354958 -0.352665 -0.347236 -0.340231 -0.336379 -0.322917 -0.314877 -0.309835 -0.299704 -0.268139 -0.264320 -0.256985 -0.248916 -0.235568 -0.222345 -0.097061 -0.066904 -0.024999 -0.007613 0.047889 0.059777 0.074998 0.084492 0.092282 0.097627 0.102687 0.112030 0.114816 0.122313 0.130432 0.136618 0.142292 0.145756 0.148870 0.152123 0.154763 0.163193 0.169676 0.176587 0.179034 0.183934 0.186269 0.193015 0.197974 0.207435 0.209088 0.227330 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0.81426 0.71975 0.76326 0.92085 0.92894 0.88400 0.23841 0.23220 0.16126 1.17440 0.81417 0.74857 0.65080 0.88957 0.81988 0.91519 0.16761 0.24646 0.27427 1.17423 0.81439 0.72632 0.68144 0.92485 0.89806 0.88999 0.21605 0.17666 0.17088 0.51031 0.24316 0.51063 0.24301 0.50968 0.26186 0.51139 0.25895 0.51126 0.25817 0.48005 0.15901 0.50969 0.24208 0.50932 0.24179 0.50874 0.24881 0.50920 0.24946 0.50960 0.25245 0.51197 0.27008 0.51510 0.24851 0.50943 0.25215 0.50917 0.25469 0.50830 0.26445 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 O O O N N 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 -0.199662 -0.194091 -0.232336 -0.197651 -0.377260 -0.027760 -0.437170 0.165927 0.533504 0.100682 -0.726313 0.199945 -0.314436 -0.837115 -0.700920 -0.672870 0.246537 0.246365 0.228461 0.229653 0.230570 0.360938 0.248229 0.248885 0.242457 0.241349 0.237943 0.217950 0.236383 0.238416 0.236144 0.227243 0.00000 -1.63491972e-01 3.91369142e-01 -8.30594522e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4156 0.9948 -0.0211 1.0783 -99.4768 -102.1729 -92.5447 0.2560 -0.1402 -6.8506 -1.4120 -4.1081 5.5201 0.2560 -0.1402 -6.8506 1.5548 -16.4405 -5.8968 -4.0833 50.3984 24.1060 8.6100 -4.4805 -13.3119 -4.3675 -2166.5353 -1131.8866 -918.5798 1.3943 -72.7819 52.0718 19.6759 -50.8490 21.9093 -591.1462 -510.3116 -339.9088 -29.5343 -25.0423 18.9420 0 -763.0111587 6.539E-9 6.557E-5 -1.0497981,-3.0542539,4.1040519,0.1903349,-0.1042441,-5.0932218 C01 [X(C11H16N2O3)] -0.163492 0.3913691 -0.0083059 @ 0.000018618 0.000046269 0.000032562 0.000030921 0.000024607 -0.000078235 -0.000009536 0.000032468 -0.000123868 0.000062165 -0.000058246 -0.000065652 0.000012033 0.000100495 -0.000158196 -0.000077556 0.000057173 -0.000244834 0.000014851 -0.000024274 0.000144120 -0.000019078 -0.000078794 -0.000093438 -0.000001476 0.000027997 0.000028953 -0.000074948 -0.000072028 0.000242925 0.000022253 0.000011108 -0.000036277 0.000072011 -0.000068543 0.000339412 -0.000071494 -0.000010016 0.000083645 -0.000024601 -0.000025544 0.000011228 0.000025592 0.000004108 0.000009900 -0.000003104 0.000010434 -0.000068724 0.000013222 -0.000006379 -0.000012031 -0.000007469 -0.000010036 -0.000017407 -0.000010690 0.000032188 -0.000015141 0.000011294 -0.000012487 -0.000007386 0.000020897 0.000031433 0.000009354 0.000024305 0.000012791 0.000014492 0.000025541 -0.000003684 0.000002743 0.000024413 0.000011284 -0.000041404 -0.000005473 0.000013674 0.000012235 0.000017787 0.000007679 0.000010933 -0.000020842 -0.000020454 -0.000002782 -0.000021153 -0.000004644 -0.000004102 -0.000031813 0.000014768 -0.000023393 -0.000012970 -0.000023373 0.000018469 -0.000004172 -0.000000779 0.000029651 0.000000473 -0.000019196 0.000002247 208.12929999999994 AuxInfo=1/0/N:11,16,15,14,7,13,9,10,8,12,6,5,4,2,1,3/CRV:3.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s6;s2s5s6;s7;s3s4s5;s4;s9;s9;s13;s7;s7;s11;s11;s11;s5;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000048436 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:11,16,15,14,7,13,9,10,8,12,6,5,4,2,1,3/CRV:3.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s6;s2s5s6;s7;s3s4s5;s4;s9;s9;s13;s7;s7;s11;s11;s11;s5;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22681.inp" -scrdir="/scratch/" chk=000048436-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 000048436 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 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| 0.000514 0.000108 0.119598 0.030430 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.251707e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.8559283118 192 448 192 60 60 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 32 32 32 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 0 208.12929999999994 AuxInfo=1/0/N:11,16,15,14,7,13,9,10,8,12,6,5,4,2,1,3/CRV:3.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s6;s2s5s6;s7;s3s4s5;s4;s9;s9;s13;s7;s7;s11;s11;s11;s5;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867226 0.000000 4.668353 4.626019 0.000000 2.319127 4.150204 2.349331 0.000000 4.090777 2.306847 2.322334 2.389830 0.000000 2.444391 2.463682 4.240370 2.559940 2.509067 0.000000 2.933108 2.962210 5.365812 3.643614 3.608848 1.563410 0.000000 1.258681 3.783531 3.655636 1.416516 2.833545 1.549659 2.510783 0.000000 3.024920 3.055922 5.149130 3.519012 3.470817 1.558467 2.608799 2.495771 0.000000 3.768929 1.256807 3.648539 2.897633 1.403117 1.541854 2.506265 2.604931 2.489703 0.000000 3.491068 3.506055 5.212777 3.779167 3.757706 2.603097 1.543384 3.043290 3.993514 3.042780 0.000000 3.631687 3.640505 1.258315 1.412042 1.408356 2.983048 4.142850 2.504978 3.961748 2.529633 4.151512 0.000000 2.763233 5.642430 2.795712 1.494614 3.752361 3.926111 4.862787 2.498038 4.731476 4.391573 4.850985 2.480849 0.000000 3.651053 3.677520 4.810643 3.575426 3.531964 2.605824 3.989618 3.039168 1.520242 3.040516 5.208072 3.831760 4.623187 0.000000 3.746138 3.776066 6.485497 4.752194 4.705417 2.555796 2.920921 3.551849 1.354693 3.539663 4.460009 5.277913 5.891498 2.514191 0.000000 3.399759 6.406024 3.484891 2.514733 4.551689 4.658820 5.817645 3.307320 5.007948 5.177278 6.108334 3.332634 1.539643 4.491615 6.140472 0.000000 2.619091 3.976854 6.038565 4.024419 4.494074 2.166254 1.103841 2.698926 2.806213 3.453515 2.179625 4.813978 5.026991 4.231562 2.806166 5.875851 0.000000 3.945833 2.655502 6.033569 4.538007 4.001901 2.166271 1.104056 3.459516 2.808795 2.694203 2.178604 4.821550 5.852115 4.236563 2.804371 6.742055 1.795085 0.000000 4.267521 4.279607 6.276697 4.838106 4.818169 3.548986 2.181001 4.028899 4.786193 4.024452 1.104322 5.245626 5.816486 6.117266 5.000234 7.089478 2.515039 2.509783 0.000000 3.009323 4.227706 4.847789 3.294295 3.876795 2.895261 2.207978 2.730438 4.341123 3.485897 1.105625 3.881083 4.102193 5.405086 4.952229 5.453833 2.539983 3.110967 1.779639 0.000000 4.211249 3.013024 4.831443 3.896836 3.283877 2.890384 2.208327 3.478229 4.339168 2.728092 1.105629 3.880567 5.072198 5.403487 4.950142 6.370029 3.111954 2.542906 1.779409 1.795063 0.000000 5.114216 2.505748 2.491560 3.297006 1.025932 3.437170 4.426732 3.858088 4.290108 2.079750 4.458419 2.061054 4.537261 4.227991 5.475289 5.286648 5.387529 4.662403 5.456286 4.652919 3.780102 0.000000 3.748053 6.008442 2.388023 2.099583 3.912324 4.630192 5.509423 3.338877 5.583097 4.806555 5.246209 2.537982 1.101368 5.442932 6.796761 2.187376 5.802784 6.471758 6.201974 4.456334 5.289854 4.513630 0.000000 2.382001 6.076018 3.761455 2.095404 4.435179 4.098904 4.736287 2.574148 4.958981 4.839058 4.635111 3.307856 1.101715 5.107412 5.958115 2.186089 4.705241 5.804903 5.472559 3.747055 5.053375 5.295661 1.802153 0.000000 4.347613 3.220592 4.373514 3.688515 3.011594 2.894720 4.343311 3.472717 2.187173 2.726709 5.405170 3.519680 4.841967 1.107467 3.248007 4.778727 4.825343 4.486359 6.366730 5.665243 5.372881 3.493603 5.484652 5.498242 0.000000 3.199010 4.366256 4.380136 3.037751 3.635400 2.892545 4.338600 2.719219 2.187242 3.472849 5.399329 3.508562 3.810496 1.107661 3.251672 3.464319 4.476886 4.825839 6.362011 5.368463 5.656497 4.408917 4.680689 4.327545 1.783438 0.000000 4.438888 4.470820 5.829039 4.622865 4.583986 3.551732 4.778367 4.021752 2.170830 4.023351 6.117782 4.907303 5.557943 1.102277 2.628444 5.226585 4.887648 4.893696 6.952065 6.365272 6.365203 5.205767 6.419107 6.002241 1.783130 1.783632 0.000000 4.546268 4.576254 7.222539 5.562019 5.516507 3.556543 4.015307 4.434264 2.130320 4.423160 5.555563 6.068840 6.619205 2.733643 1.095996 6.649305 3.831627 3.830924 6.071268 6.030557 6.028981 6.230435 7.562338 6.726375 3.503065 3.508595 2.379557 0.000000 3.951448 3.977357 7.016515 5.192407 5.146666 2.820832 2.557246 3.880413 2.157888 3.864415 4.061012 5.768606 6.335815 3.530541 1.093030 6.775012 2.278839 2.270810 4.381439 4.662594 4.659731 5.919101 7.215916 6.255135 4.196868 4.200490 3.721315 1.859451 0.000000 2.965676 6.358670 4.232089 2.792928 4.811207 4.396986 5.550097 3.111513 4.464829 5.161765 6.082810 3.804315 2.192185 3.943318 5.464195 1.103833 5.457726 6.440933 7.022499 5.512920 6.481102 5.640958 3.106642 2.529384 4.452851 2.870049 4.540972 5.870812 6.133590 0.000000 4.143157 6.294787 3.078033 2.796599 4.334944 4.896156 6.223317 3.768745 5.148560 5.131916 6.561361 3.159020 2.192358 4.367990 6.367462 1.103761 6.428120 7.048234 7.605635 6.018549 6.668364 4.915385 2.531730 3.105950 4.435276 3.377455 5.077675 6.811471 7.110312 1.800822 0.000000 4.149331 7.471896 4.226887 3.461638 5.560022 5.679449 6.737645 4.250517 6.049670 6.233243 6.921829 4.265820 2.174902 5.546665 7.127213 1.104704 6.717404 7.709604 7.851793 6.157443 7.219624 6.256390 2.528461 2.526529 5.861440 4.489907 6.219125 7.612411 7.725933 1.785624 1.786490 0.000000 C11H16N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:11,16,15,14,7,13,9,10,8,12,6,5,4,2,1,3/CRV:3.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3C3C3CC3CCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s4s6;s6;s2s5s6;s7;s3s4s5;s4;s9;s9;s13;s7;s7;s11;s11;s11;s5;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7124803 0.4620255 0.4197006 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= 8256 NPrTT= 42000 LenC2= 7795 LenP2D= 26284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.54D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.495074134881 -761.928437161671 0.566636973210 -762.668301950468 -0.739864788797 -763.005892370877 -0.337590420409 -763.007892144343 -0.001999773466 -763.010890435776 -0.002998291433 -763.011104691514 -0.000214255738 -763.011176138123 -0.000071446609 -763.011182487528 -0.000006349405 -763.011184029680 -0.000001542152 -763.011145502191 0.000038527489 -763.011145905827 -0.000000403636 -763.011145826731 0.000000079096 -763.011146020830 -0.000000194099 -763.011146047630 -0.000000026800 -763.011146048348 -0.000000000718 -763.011146048463 -0.000000000116 -763.011146048510 -0.000000000047 -763.011146048508 0.000000000002 -763.011146049 19 7.593930046052e+02 -4.169696306260e+03 1.452436227294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256520. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.86D+02 9.14D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 1.50D+02 2.89D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.00D-01 8.41D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 3.35D-04 2.12D-03. 59 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 7.30D-08 1.83D-05. 10 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 4.22D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 8.25D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 455 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.086 11.611 130.144 -4.251 -7.197 115.981 319.314 39.758 242.084 -13.841 -48.366 195.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172.800S 2017-05-13T03:34:39.000+02:00 -18.77558 -18.77253 -18.77107 -14.07814 -14.07310 -10.06937 -10.04056 -10.03723 -9.96087 -9.94875 -9.93619 -9.91264 -9.90508 -9.90056 -9.89920 -9.89503 -1.01341 -0.98533 -0.98294 -0.89786 -0.86865 -0.78016 -0.71530 -0.70654 -0.66846 -0.63581 -0.62886 -0.61363 -0.59103 -0.55545 -0.53784 -0.51362 -0.48539 -0.46033 -0.44282 -0.42903 -0.41579 -0.41207 -0.40904 -0.40490 -0.39294 -0.38414 -0.37498 -0.37349 -0.36687 -0.35496 -0.35266 -0.34723 -0.34023 -0.33638 -0.32291 -0.31487 -0.30983 -0.29970 -0.26814 -0.26432 -0.25698 -0.24892 -0.23557 -0.22234 -0.09706 -0.06690 -0.02501 -0.00761 0.04790 0.05977 0.07498 0.08449 0.09229 0.09763 0.10268 0.11202 0.11481 0.12232 0.13044 0.13663 0.14230 0.14576 0.14888 0.15213 0.15476 0.16319 0.16968 0.17660 0.17904 0.18397 0.18628 0.19303 0.19797 0.20745 0.20911 0.22734 0.23353 0.24041 0.24739 0.25643 0.26120 0.27184 0.28445 0.29417 0.30554 0.31111 0.32768 0.33972 0.34684 0.35101 0.36381 0.37357 0.37791 0.39018 0.40319 0.41040 0.41376 0.42763 0.43728 0.44156 0.45977 0.46425 0.48056 0.48293 0.50026 0.51750 0.51945 0.52923 0.55070 0.55613 0.56038 0.58284 0.59120 0.61067 0.62375 0.65956 0.68551 0.71232 0.72238 0.76759 0.77584 0.78959 0.81351 0.82051 0.84524 0.86127 0.87105 0.87665 0.89963 0.90326 0.92653 0.94581 0.96789 0.98175 0.98933 1.00766 1.02064 1.03644 1.05669 1.06636 1.08520 1.08988 1.09916 1.11151 1.12539 1.16211 1.17448 1.18565 1.20086 1.21400 1.25167 1.27416 1.29921 1.33421 1.40061 1.44665 1.52836 1.66553 1.71940 1.75510 22.31306 22.38628 22.47143 22.51503 22.54112 22.58428 22.61766 22.62234 22.64535 22.68722 22.70666 31.46318 31.49076 41.51715 41.54121 41.56486 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 O O O N N 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 -0.199629 -0.194133 -0.232320 -0.197463 -0.377296 -0.027711 -0.437094 0.165786 0.533473 0.100801 -0.726203 0.199877 -0.314612 -0.837253 -0.700931 -0.672777 0.246560 0.246356 0.228426 0.229646 0.230530 0.360933 0.248256 0.248946 0.242455 0.241359 0.237956 0.217955 0.236373 0.238376 0.236130 0.227229 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 O O N N C C C C C C C C C C C -0.199629 -0.194133 -0.232320 -0.197463 -0.016363 -0.027711 0.055822 0.165786 0.533473 0.100801 -0.037601 0.199877 0.182589 -0.115484 -0.246603 0.028958 0.00000 1.91810145e-01 -3.75177228e-01 5.02554366e-02 1.69086215e+02 1.16112328e+01 1.30143622e+02 -4.25084396e+00 -7.19673056e+00 1.15981473e+02 -13.5348 -10.5517 0.0002 0.0005 0.0010 11.4204 21.3629 30.0290 55.8418 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 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 19.7856 29.7468 55.6855 58.1486 108.0540 142.6732 149.4015 163.1859 163.7983 173.8430 193.2025 199.8733 212.9118 303.4207 323.4910 345.3903 354.9811 357.3838 393.3123 410.5637 435.3525 479.9489 484.5884 500.2794 569.0641 651.9849 660.8705 675.8357 693.4002 705.5922 728.7369 773.4840 777.9644 788.0966 832.5268 905.7754 943.8279 952.0897 962.0206 978.2313 993.4757 1012.9259 1055.7819 1069.4696 1086.0954 1094.9216 1128.4137 1148.1043 1173.0786 1216.6500 1232.5346 1282.2802 1298.0688 1324.4103 1333.2866 1358.4997 1378.6519 1380.9077 1391.4942 1399.3646 1402.4855 1426.4927 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