Gaussian 16 GINC-IRENE3539 ZOUBRITL TMP_F-TS1 init DZ ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 242.97500639999987 0 1 AuxInfo=1/0/N:26,30,34,38,2,4,19,3,7,17,18,5,13,15,16,10,42,43,14;12/E:(1,2,3,4)(10,11)(14,15)(17,18);/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4;/rA:43nHC3C3C3C3HC3HHB4HH0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s10;/rC:.3222,.5762,-.0755;1.3891,.3819,-.0174;2.2976,1.4259,-.1482;1.857,-.9117,.1883;3.6836,1.2255,-.0807;1.9193,2.4332,-.3093;3.2263,-1.1421,.2601;1.1634,-1.7403,.2926;3.5839,-2.1517,.4203;4.6098,2.5267,-.2573;6.0365,2.19,-.1586;6.2064,1.2632,-.017;4.1402,-.0903,.1284;5.572,-.3019,.1997;6.1105,-.5959,1.5737;6.1813,-.9838,-.995;7.6436,-.4615,1.5311;7.7109,-.8305,-.9109;8.2905,-1.2794,.4226;8.0412,-.7409,2.5125;7.8947,.5961,1.3759;8.1589,-1.3833,-1.7433;7.9616,.2279,-1.061;9.3752,-1.1315,.4303;8.1217,-2.3513,.5797;5.7226,-1.9681,2.1613;6.0834,-2.8107,1.5715;6.1597,-2.0586,3.1607;4.6405,-2.0599,2.2717;5.5838,.4695,2.5454;6.015,.2939,3.5353;5.8731,1.473,2.2278;4.4956,.4376,2.6376;5.8121,-2.4709,-1.1712;6.3168,-2.8556,-2.063;6.1141,-3.0962,-.3311;4.7389,-2.5957,-1.3272;5.7185,-.2567,-2.2654;6.0067,.7961,-2.2472;6.1951,-.7195,-3.1345;4.6358,-.3156,-2.3996;4.5494,3.497,.832;4.6188,3.1169,-1.5927; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=TMP_F-TS1.log NProcShared=64 Mem=60GB Chk=TMP_F-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 TMP_F-TS1 init DZ Add virtual bond connecting atoms H12 and H11 Dist= 1.80D+00. Add virtual bond connecting atoms H11 and B10 Dist= 2.78D+00. The following ModRedundant input section has been read: B 10 11 F B 11 12 F B 12 14 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.086 1.3901 1.391 1.402 1.088 1.3903 1.0856 1.6069 1.4083 1.083 1.3996 1.4692 1.46 1.46 0.9528 1.7027 1.4491 1.5048 1.5046 1.5395 1.5422 1.5352 1.5395 1.5423 1.5352 1.5219 1.0952 1.0981 1.5217 1.0951 1.098 1.0947 1.0964 1.09 1.0945 1.0916 1.0939 1.0916 1.0925 1.0946 1.0899 1.0917 1.0917 1.0939 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.1826 120.316 119.5014 122.293 118.8132 118.8937 119.5429 120.6004 119.8568 116.662 117.4626 125.8747 119.1624 120.9101 119.9275 111.5107 115.6162 115.5555 98.1841 98.513 114.4614 113.9645 120.29 117.6495 122.0605 115.278 115.2964 119.4449 108.2989 115.5755 108.6362 109.7982 107.3745 106.8609 108.2883 115.5154 108.6829 109.8819 107.3151 106.8588 113.3656 108.3285 108.4104 111.1715 108.5085 106.8192 113.3917 108.3388 108.3825 111.1844 108.4915 106.8117 108.5273 110.0942 110.8314 110.1011 110.8092 106.475 113.4832 108.7244 111.2668 107.3316 108.5292 107.2503 109.033 111.2769 112.016 107.8366 108.1563 108.3877 108.7584 113.5051 111.215 107.3762 107.2532 108.4806 111.3072 109.0084 112.0161 107.8301 108.4016 108.1415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 25 -179.9835 -0.0363 0.0144 179.9616 -179.9969 0.0112 0.0052 -179.9867 179.6879 -0.0387 -0.2592 -179.9858 -179.9919 0.0008 0.0001 179.9928 179.6225 68.6045 -68.9805 -0.6769 -111.6948 110.7201 0.044 -179.9605 -179.6545 0.341 -0.0262 179.9785 179.9664 -0.0289 0.6846 122.4317 -121.1751 107.1363 -107.3273 -72.8683 72.6681 -166.764 69.6099 -50.4398 49.2165 -74.4096 165.5407 166.7876 -69.5274 50.5144 -49.1992 74.4859 -165.4723 -52.3484 -176.2361 68.1995 74.6867 -49.2009 -164.7653 -169.4869 66.6254 -48.9389 61.3571 -179.288 -61.3882 -61.4788 57.8761 175.7759 -177.6296 -58.2748 59.625 -176.9361 -58.1163 63.391 -60.0184 58.8013 -179.6913 57.7354 176.5552 -61.9375 52.3375 176.2675 -68.1863 -74.6716 49.2585 164.8047 169.4937 -66.5763 48.9699 -179.6227 -60.1742 62.4835 -56.7782 62.6703 -174.672 59.3445 178.7929 -58.5494 58.5999 177.4146 -62.9471 -58.2977 60.517 -179.8447 -176.1177 -57.303 62.3353 58.4615 179.0292 -63.4355 -179.2166 -58.6488 58.8865 -62.0309 58.5368 176.0721 -58.4635 -179.027 63.447 179.1721 58.6086 -58.9174 61.9985 -58.565 -176.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00243 0.00293 0.00301 0.00332 0.00488 0.00643 0.01273 0.01401 0.01678 0.02009 0.02068 0.02133 0.02157 0.02208 0.02212 0.02214 0.02352 0.02436 0.02824 0.03672 0.04130 0.04657 0.04812 0.04832 0.05094 0.05128 0.05198 0.05276 0.05313 0.05565 0.05648 0.05667 0.05671 0.05676 0.06001 0.06274 0.06485 0.07037 0.07386 0.07409 0.07886 0.07922 0.08447 0.08463 0.08980 0.09408 0.11699 0.12917 0.14696 0.15123 0.15361 0.15413 0.15782 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16018 0.16053 0.16097 0.16122 0.16493 0.16728 0.18023 0.18511 0.21296 0.21994 0.22470 0.22754 0.23844 0.24159 0.25884 0.26303 0.28351 0.28583 0.28670 0.28861 0.28960 0.29411 0.29963 0.32580 0.33660 0.33895 0.33924 0.34080 0.34222 0.34227 0.34260 0.34292 0.34292 0.34363 0.34380 0.34456 0.34471 0.34543 0.34565 0.34818 0.34911 0.35025 0.35204 0.35279 0.35322 0.35538 0.36242 0.36626 0.37997 0.39489 0.39831 0.42191 0.43066 0.43575 0.46162 0.46411 0.46729 0.48909 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.89851275e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.05132 2.62744 2.62892 2.64589 2.05420 2.62823 2.05131 3.02144 2.65212 2.04671 2.64129 2.77643 2.59145 2.59162 1.80053 3.21757 2.73736 2.84542 2.84519 2.90878 2.90918 2.90437 2.90871 2.90910 2.90428 2.87953 2.06929 2.07498 2.87946 2.06927 2.07491 2.06831 2.07164 2.05972 2.06809 2.06303 2.06686 2.06493 2.06457 2.06811 2.05966 2.06302 2.06489 2.06689 2.06463 2.09801 2.09912 2.08605 2.12468 2.07832 2.08019 2.09241 2.10147 2.08930 2.03048 2.05989 2.19282 2.08442 2.10148 2.09728 2.02962 2.02103 2.02120 1.67144 1.67449 1.98769 1.60028 2.10186 2.04721 2.13411 2.01854 2.01883 2.10066 1.87923 2.00816 1.89204 1.92342 1.88606 1.87155 1.87926 2.00780 1.89223 1.92349 1.88572 1.87195 1.97960 1.89058 1.89259 1.93629 1.89767 1.86311 1.97965 1.89059 1.89246 1.93629 1.89787 1.86297 1.90952 1.91734 1.93170 1.91745 1.93153 1.85578 1.97906 1.89606 1.94308 1.87444 1.89511 1.87190 1.89847 1.95786 1.95084 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0.00005 0.00003 -0.00003 0.00011 -0.00017 0.00002 -0.00011 -0.00001 0.00000 0.00000 0.00007 -0.00005 0.00006 -0.00002 -0.00006 0.00001 0.00003 -0.00003 0.00006 -0.00002 0.00002 -0.00012 -0.00000 0.00006 0.00006 0.00000 -0.00000 -0.00004 0.00003 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00003 0.00003 -0.00007 0.00002 -0.00002 0.00001 -0.00003 0.00004 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00004 -0.00000 -0.00005 -0.00004 -0.00009 0.00027 0.00001 0.00028 0.00002 -0.00011 -0.00003 -0.00006 0.00002 0.00064 0.00045 0.00042 0.00092 0.00073 0.00070 -0.00007 0.00002 -0.00036 -0.00027 0.00008 -0.00001 0.00017 0.00007 -0.00090 -0.00077 -0.00077 -0.00004 0.00011 0.00005 0.00020 0.00012 0.00013 0.00008 -0.00001 0.00001 -0.00004 -0.00020 -0.00021 -0.00020 -0.00003 -0.00004 -0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00005 -0.00004 0.00006 0.00003 0.00003 0.00014 0.00020 0.00020 0.00018 0.00024 0.00024 0.00016 0.00022 0.00022 -0.00015 -0.00014 -0.00011 -0.00018 -0.00017 -0.00014 -0.00013 -0.00012 -0.00009 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00009 -0.00009 -0.00008 -0.00032 -0.00031 -0.00031 -0.00034 -0.00032 -0.00033 -0.00023 -0.00021 -0.00022 0.00006 0.00007 0.00004 0.00011 0.00012 0.00009 0.00005 0.00006 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00005 0.00005 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00005 -0.00007 -0.00007 2.05132 2.62746 2.62889 2.64585 2.05419 2.62824 2.05131 3.02144 2.65216 2.04671 2.64128 2.77643 2.59143 2.59162 1.80053 3.21757 2.73735 2.84538 2.84513 2.90875 2.90920 2.90437 2.90870 2.90911 2.90428 2.87955 2.06929 2.07499 2.87948 2.06926 2.07491 2.06831 2.07164 2.05973 2.06809 2.06304 2.06686 2.06493 2.06457 2.06810 2.05967 2.06302 2.06489 2.06689 2.06464 2.09798 2.09914 2.08607 2.12467 2.07831 2.08020 2.09240 2.10150 2.08928 2.03051 2.05989 2.19278 2.08440 2.10149 2.09730 2.02967 2.02106 2.02118 1.67155 1.67432 1.98771 1.60017 2.10185 2.04722 2.13412 2.01861 2.01878 2.10071 1.87922 2.00810 1.89205 1.92345 1.88603 1.87161 1.87924 2.00782 1.89211 1.92349 1.88579 1.87201 1.97960 1.89058 1.89256 1.93632 1.89767 1.86312 1.97962 1.89058 1.89245 1.93632 1.89788 1.86298 1.90953 1.91735 1.93169 1.91745 1.93153 1.85578 1.97908 1.89609 1.94302 1.87446 1.89509 1.87192 1.89843 1.95790 1.95083 1.88384 1.88541 1.88497 1.89624 1.97896 1.94308 1.87461 1.87182 1.89495 1.95765 1.89839 1.95109 1.88414 1.88476 1.88537 -3.14119 -0.00014 0.00046 3.14151 -3.14126 0.00029 0.00028 -3.14136 3.13887 -0.00112 -0.00219 3.14102 -3.14150 -0.00033 0.00014 3.14131 3.13347 1.19075 -1.20323 -0.00987 -1.95259 1.93662 0.00105 -3.14033 -3.13876 0.00304 -0.00036 3.14102 3.14081 -0.00100 0.01014 2.14881 -2.13047 1.84503 -1.84567 -1.29635 1.29614 -2.84422 1.28691 -0.80782 0.87399 -1.27807 2.91039 2.84423 -1.28701 0.80808 -0.87403 1.27791 -2.91018 -0.90191 -3.05961 1.20786 1.30103 -0.85668 -2.87239 -2.94223 1.18325 -0.83246 1.12121 -3.07940 -1.02192 -1.00714 1.07544 3.13291 -3.05603 -0.97345 1.08403 -2.99783 -0.91516 1.20508 -0.96583 1.11684 -3.04610 1.10737 -3.09314 -0.97290 0.90201 3.05974 -1.20796 -1.30061 0.85711 2.87260 2.94229 -1.18317 0.83232 3.08321 -1.11719 1.02572 -1.07177 1.01103 -3.12925 0.97707 3.05986 -1.08042 0.91358 2.99644 -1.20640 -1.11835 0.96451 3.04486 3.09150 -1.10883 0.97153 1.00603 3.11226 -1.12687 3.13852 -1.03843 1.00562 -1.10086 1.00538 3.04943 -1.00607 -3.11224 1.12692 -3.13858 1.03844 -1.00559 1.10084 -1.00533 -3.04936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001119 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.969152e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.0855 1.3904 1.3912 1.4001 1.087 1.3908 1.0855 1.5989 1.4034 1.0831 1.3977 1.4692 1.3713 1.3714 0.9528 1.7027 1.4485 1.5057 1.5056 1.5393 1.5395 1.5369 1.5392 1.5394 1.5369 1.5238 1.095 1.098 1.5237 1.095 1.098 1.0945 1.0963 1.09 1.0944 1.0917 1.0937 1.0927 1.0925 1.0944 1.0899 1.0917 1.0927 1.0938 1.0926 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0023|-DE/DX = -0.0027|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0069|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0379|-DE/DX = -0.0148|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.207 120.271 119.522 121.735 119.0788 119.1862 119.8865 120.4052 119.7083 116.338 118.0227 125.6392 119.4283 120.4062 120.1655 116.2888 115.7966 115.8065 95.7665 95.9415 113.8865 91.6891 120.4275 117.2967 122.2758 115.6537 115.6706 120.3587 107.6721 115.0591 108.4057 110.2036 108.0634 107.2319 107.6738 115.0385 108.4165 110.2079 108.044 107.2547 113.4227 108.3224 108.4375 110.941 108.7286 106.7484 113.4255 108.3226 108.4299 110.9415 108.7399 106.7404 109.4076 109.8555 110.6783 109.8618 110.6688 106.3281 113.3915 108.6363 111.3305 107.3976 108.582 107.2521 108.774 112.177 111.7748 107.9361 108.0268 108.0008 108.6464 113.3857 111.3317 107.4068 107.247 108.5726 112.1622 108.7724 111.7899 107.9527 107.9894 108.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0044|-DE/DX = 0.0014|-DE/DX = -0.0057|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0052|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0018|-DE/DX = 0.0018|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0036|-DE/DX = 0.0031|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 -179.9776 -0.008 0.0237 179.9933 -179.9806 0.0198 0.0181 -179.9816 179.8284 -0.0645 -0.1412 179.9659 -179.988 -0.0172 0.0116 179.9824 179.4981 68.1991 -68.9641 -0.6182 -111.9172 110.9196 0.0647 -179.9285 -179.8172 0.1895 -0.0252 179.9677 179.9454 -0.0617 0.6326 123.162 -122.0228 105.7149 -105.755 -74.2782 74.2519 -162.9683 73.7269 -46.2892 50.0766 -73.2282 166.7557 162.9739 -73.7285 46.3112 -50.0762 73.2213 -166.739 -51.6783 -175.3038 69.2042 74.5442 -49.0814 -164.5734 -168.5806 67.7938 -47.6982 64.2326 -176.4479 -58.5629 -57.7153 61.6043 179.4892 -175.1066 -55.7871 62.0978 -171.7544 -52.4265 69.0527 -55.3278 64.0001 -174.5207 63.455 -177.2171 -55.7379 51.6801 175.3082 -69.2131 -74.5205 49.1076 164.5863 168.5859 -67.7859 47.6927 176.673 -63.9925 58.7874 -61.3884 57.9461 -179.2741 55.9951 175.3296 -61.8906 52.3409 171.6792 -69.1238 -64.083 55.2553 174.4523 177.1271 -63.5345 55.6624 57.6413 178.3192 -64.5652 179.823 -59.4991 57.6165 -63.077 57.6009 174.7165 -57.6418 -178.3159 64.5703 -179.8261 59.4998 -57.614 63.0766 -57.5975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 9 No pseudopotential on this center. 43 9 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97500639999987 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274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 0.53267 0.32332 0.00728 0.00209 0.00262 1.99655 0.67897 0.74654 0.75416 0.56055 0.49111 0.24765 0.18018 0.42315 0.00292 0.00268 0.00605 0.01282 0.01058 1.99656 0.67932 0.75547 0.74276 0.55664 0.51493 0.20346 0.28103 0.42539 0.00275 0.00603 0.00284 0.01226 0.01218 1.99653 0.67874 0.75096 0.74910 0.56092 0.50491 0.22163 0.22768 0.42690 0.00290 0.00483 0.00418 0.01014 0.01311 1.99686 0.67411 0.76082 0.76218 0.54656 0.52639 0.19465 0.15337 0.39701 0.00272 0.00468 0.00470 0.01028 0.00881 0.53317 0.32059 0.00240 0.00690 0.00269 1.99661 0.67853 0.75975 0.73813 0.57028 0.48661 0.18166 0.23841 0.42816 0.00274 0.00636 0.00289 0.01099 0.01124 0.53263 0.32205 0.00440 0.00498 0.00266 0.53113 0.33313 0.00252 0.00713 0.00300 1.99609 0.52054 0.39535 0.51172 0.44049 0.12297 0.11893 0.14634 0.02623 0.04461 0.02237 0.04779 0.01609 0.02276 0.52618 0.47492 0.00340 0.00535 0.00098 0.39929 0.45544 0.00140 0.01702 0.00082 1.99687 0.67428 0.66609 0.76741 0.60143 0.43314 0.08000 0.14368 0.39767 0.00407 0.00637 0.00681 0.01853 0.01997 1.99749 0.74273 0.78086 0.94495 0.75392 0.89892 0.40642 0.64242 0.38207 0.00960 0.00880 0.00651 0.00735 0.00405 1.99750 0.65324 0.69715 0.70278 0.60610 0.50563 0.22560 0.22644 0.17169 0.01413 0.01091 0.01440 0.01276 0.00819 1.99750 0.65326 0.69190 0.68526 0.62897 0.50556 0.22348 0.21257 0.18761 0.01255 0.01107 0.01370 0.01446 0.00862 1.99694 0.65056 0.68450 0.70409 0.70791 0.57558 0.23613 0.31636 0.29468 0.00980 0.00683 0.00459 0.01112 0.00499 1.99694 0.65056 0.68459 0.70885 0.70310 0.57556 0.23933 0.33250 0.27532 0.00849 0.00755 0.00636 0.01032 0.00462 1.99690 0.64697 0.70761 0.70518 0.68834 0.58062 0.31982 0.30880 0.24365 0.01040 0.00619 0.00655 0.01218 0.00266 0.52932 0.33870 0.00278 0.00257 0.00592 0.52830 0.34426 0.00227 0.00674 0.00229 0.52934 0.33872 0.00296 0.00346 0.00485 0.52831 0.34422 0.00228 0.00669 0.00232 0.52975 0.33042 0.00664 0.00243 0.00214 0.52911 0.34723 0.00240 0.00678 0.00225 1.99657 0.65026 0.71330 0.69522 0.70568 0.59781 0.34689 0.27071 0.33625 0.00731 0.00351 0.00603 0.00896 0.00460 0.52758 0.34594 0.00317 0.00490 0.00381 0.52490 0.33840 0.00290 0.00221 0.00630 0.52494 0.33881 0.00701 0.00224 0.00244 1.99663 0.65005 0.71540 0.70058 0.69807 0.60733 0.34061 0.30267 0.31701 0.00661 0.00554 0.00539 0.01059 0.00246 0.52548 0.33739 0.00322 0.00227 0.00587 0.52419 0.33594 0.00235 0.00654 0.00269 0.52394 0.32780 0.00696 0.00221 0.00237 1.99657 0.65026 0.71352 0.68920 0.71151 0.59775 0.34749 0.26056 0.34573 0.00595 0.00401 0.00744 0.00870 0.00431 0.52490 0.33847 0.00308 0.00269 0.00564 0.52759 0.34604 0.00303 0.00368 0.00516 0.52494 0.33875 0.00699 0.00226 0.00245 1.99663 0.65003 0.71611 0.70973 0.68826 0.60742 0.34297 0.33106 0.28633 0.00699 0.00619 0.00481 0.01025 0.00234 0.52411 0.33581 0.00236 0.00710 0.00214 0.52548 0.33749 0.00344 0.00280 0.00513 0.52396 0.32795 0.00689 0.00233 0.00232 1.99733 0.92526 1.14590 1.09379 1.08641 1.01493 0.73230 0.66643 0.66352 0.00252 0.00156 0.00384 0.00148 0.00146 1.99733 0.92526 1.14566 1.13160 1.04885 1.01503 0.73213 0.70206 0.62756 0.00404 0.00238 0.00322 0.00059 0.00063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H F F 0.132014 -0.113898 -0.191613 -0.152525 -0.043158 0.134259 -0.112338 0.133281 0.123090 0.567724 -0.010826 0.126022 0.183684 -0.586114 0.153470 0.153479 -0.204092 -0.204092 -0.235866 0.120706 0.116143 0.120668 0.116168 0.128624 0.112223 -0.343088 0.114605 0.125290 0.124547 -0.358948 0.125766 0.128282 0.136711 -0.342998 0.125214 0.114502 0.124603 -0.359131 0.128474 0.125663 0.136551 -0.336733 -0.336340 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.388903 -0.381692 -0.325863 -0.321741 -0.311740 0.061234 0.063848 0.131425 0.156018 0.158795 1.894541 1.492364 1.166462 1.241724 1.830264 1.357053 1.411844 1.355989 1.052400 1.014269 8.595548664569D+02 1.6194 -5.1956 0.8526 5.5085 -87.8116 -125.3318 -115.6513 -25.3934 4.7413 0.8080 21.7867 -15.7336 -6.0531 -25.3934 4.7413 0.8080 -1496.2678 -40.5804 -42.5929 -638.8485 -118.5887 9.1511 -574.8841 -9.8762 -14.3872 7.0292 -18404.1669 -2056.2836 -1287.8378 -214.1744 -179.6832 131.5552 61.4609 -279.0200 70.6348 -3968.6132 -3529.1437 -565.4473 61.1720 -97.5880 53.0651 0 -865.1965027 7.083E-9 0.004472 16.1978575,-11.6975282,-4.5003293,-18.8793496,3.5250625,0.6006961 C01 [X(C15H24B1F2N1)] 0.6371213 -2.0441209 0.3354394 0.000002333 0.000004775 0.000001665 0.000004436 -0.000011947 0.000007050 0.000020059 0.000006046 0.000004722 -0.000007794 0.000008959 -0.000001430 -0.000024011 0.000020914 -0.000020702 0.000000712 -0.000001402 0.000000280 -0.000000140 -0.000000775 0.000004161 0.000002066 -0.000000451 0.000004451 -0.000003293 0.000003299 0.000007760 -0.006879062 0.001286595 -0.000405350 0.000392481 -0.040720251 0.006027401 0.002240539 0.022836056 -0.003234058 0.000005574 -0.000007372 -0.000014874 0.004257747 0.016584804 -0.002370700 0.000004476 0.000000138 0.000002676 0.000002420 -0.000004120 -0.000004933 -0.000005210 -0.000002934 0.000002950 -0.000002028 -0.000004410 -0.000001965 0.000004407 -0.000001968 -0.000001501 -0.000000970 0.000000558 -0.000001709 -0.000001976 0.000002294 -0.000003103 -0.000003622 -0.000000408 -0.000001559 -0.000003271 0.000001407 -0.000001835 -0.000001233 -0.000003493 -0.000002723 -0.000002345 -0.000001182 -0.000000590 0.000008172 -0.000008928 0.000000281 -0.000001618 -0.000004972 -0.000000097 -0.000000736 0.000000598 -0.000003201 -0.000002681 0.000003446 -0.000004214 0.000002567 0.000009103 -0.000009332 0.000002708 -0.000002167 -0.000000174 0.000001509 0.000005624 0.000001015 0.000002374 0.000001124 -0.000000478 0.000001741 -0.000008211 -0.000001578 -0.000003753 0.000002816 0.000002643 -0.000000036 -0.000005334 0.000001610 0.000000828 0.000002642 0.000000480 -0.000007701 0.000016017 0.000014537 -0.000003513 0.000005461 -0.000000329 -0.000001056 -0.000002829 0.000003776 -0.000005444 0.000001392 0.000002025 -0.000001719 -0.000006569 -0.000005103 0.000006063 -0.000004347 0.000002054 242.97500639999987 AuxInfo=1/0/N:26,30,34,38,2,4,19,3,7,17,18,5,13,15,16,10,42,43,14;12/E:(1,2,3,4)(10,11)(14,15)(17,18);/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4;/rA:43nHC3C3C3C3HC3HHB4HH0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s10;/rC:.3503,.6935,-.0981;1.41,.4667,-.0342;2.3515,1.4819,-.1613;1.8359,-.841,.1752;3.7258,1.2255,-.0846;2.0107,2.5011,-.3249;3.1955,-1.1224,.2562;1.1132,-1.6446,.2762;3.5188,-2.1432,.4192;4.6933,2.4873,-.2525;6.1348,2.2189,-.1605;5.9816,1.2878,-.0281;4.1387,-.0989,.1279;5.5638,-.3461,.2062;6.1032,-.6196,1.5851;6.1774,-1.0118,-.9968;7.6296,-.4274,1.5364;7.7002,-.8009,-.9217;8.3033,-1.2106,.4162;8.0429,-.7053,2.5116;7.8409,.6409,1.396;8.1651,-1.352,-1.7458;7.9122,.2627,-1.0933;9.3791,-1.009,.4166;8.1918,-2.2893,.5768;5.76,-2.0075,2.1561;6.2004,-2.8289,1.5908;6.1455,-2.0702,3.1784;4.6802,-2.1599,2.2072;5.5218,.426,2.5499;6.02,.3267,3.5185;5.6782,1.4474,2.1942;4.4498,.2828,2.7047;5.8548,-2.5095,-1.1479;6.2997,-2.8709,-2.0802;6.2522,-3.1214,-.3383;4.7785,-2.679,-1.2158;5.6605,-.3045,-2.2595;5.8043,.7777,-2.2139;6.2124,-.6818,-3.1252;4.5979,-.4969,-2.426;4.6588,3.4054,.7656;4.7327,3.0471,-1.5039; Gaussian 16 GINC-IRENE3539 ZOUBRITL TMP_F-TS1 DZ ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=6,CalcFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97500639999987 AuxInfo=1/0/N:26,30,34,38,2,4,19,3,7,17,18,5,13,15,16,10,42,43,14;12/E:(1,2,3,4)(10,11)(14,15)(17,18);/CRV:5.3,6.3,8.3,9.3,12.3,13.3,16.4;/rA:43nHC3C3C3C3HC3HHB4HH0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;s10;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s10;/rC:.3503,.6935,-.0981;1.41,.4667,-.0342;2.3515,1.4819,-.1613;1.8359,-.841,.1752;3.7258,1.2255,-.0846;2.0107,2.5011,-.3249;3.1955,-1.1224,.2562;1.1132,-1.6446,.2762;3.5188,-2.1432,.4192;4.6933,2.4873,-.2525;6.1348,2.2189,-.1605;5.9816,1.2878,-.0281;4.1387,-.0989,.1279;5.5638,-.3461,.2062;6.1032,-.6196,1.5851;6.1774,-1.0118,-.9968;7.6296,-.4274,1.5364;7.7002,-.8009,-.9217;8.3033,-1.2106,.4162;8.0429,-.7053,2.5116;7.8409,.6409,1.396;8.1651,-1.352,-1.7458;7.9122,.2627,-1.0933;9.3791,-1.009,.4166;8.1918,-2.2893,.5768;5.76,-2.0075,2.1561;6.2004,-2.8289,1.5908;6.1455,-2.0702,3.1784;4.6802,-2.1599,2.2072;5.5218,.426,2.5499;6.02,.3267,3.5185;5.6782,1.4474,2.1942;4.4498,.2828,2.7047;5.8548,-2.5095,-1.1479;6.2997,-2.8709,-2.0802;6.2522,-3.1214,-.3383;4.7785,-2.679,-1.2158;5.6605,-.3045,-2.2595;5.8043,.7777,-2.2139;6.2124,-.6818,-3.1252;4.5979,-.4969,-2.426;4.6588,3.4054,.7656;4.7327,3.0471,-1.5039; NProcShared=64 Mem=60GB OldChk=TMP_F-TS1_init_DZ.chk Chk=TMP_F-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 TMP_F-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_F-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.0855 1.3904 1.3912 1.4001 1.087 1.3908 1.0855 1.5989 1.4034 1.0831 1.3977 1.4692 1.3713 1.3714 0.9528 1.7027 1.4485 1.5057 1.5056 1.5393 1.5395 1.5369 1.5392 1.5394 1.5369 1.5238 1.095 1.098 1.5237 1.095 1.098 1.0945 1.0963 1.09 1.0944 1.0917 1.0937 1.0927 1.0925 1.0944 1.0899 1.0917 1.0927 1.0938 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.207 120.271 119.522 121.735 119.0788 119.1862 119.8865 120.4052 119.7083 116.338 118.0227 125.6392 119.4283 120.4062 120.1655 116.2888 115.7966 115.8065 95.7665 95.9415 113.8865 91.6891 120.4275 117.2967 122.2758 115.6537 115.6706 120.3587 107.6721 115.0591 108.4057 110.2036 108.0634 107.2319 107.6738 115.0385 108.4165 110.2079 108.044 107.2547 113.4227 108.3224 108.4375 110.941 108.7286 106.7484 113.4255 108.3226 108.4299 110.9415 108.7399 106.7404 109.4076 109.8555 110.6783 109.8618 110.6688 106.3281 113.3915 108.6363 111.3305 107.3976 108.582 107.2521 108.774 112.177 111.7748 107.9361 108.0268 108.0008 108.6464 113.3857 111.3317 107.4068 107.247 108.5726 112.1622 108.7724 111.7899 107.9527 107.9894 108.0235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 25 -179.9776 -0.008 0.0237 179.9933 -179.9806 0.0198 0.0181 -179.9816 179.8284 -0.0645 -0.1412 179.9659 -179.988 -0.0172 0.0116 179.9824 179.4981 68.1991 -68.9641 -0.6182 -111.9172 110.9196 0.0647 -179.9285 -179.8172 0.1895 -0.0252 179.9677 179.9454 -0.0617 0.6326 123.162 -122.0228 105.7149 -105.755 -74.2782 74.2519 -162.9683 73.7269 -46.2892 50.0766 -73.2282 166.7557 162.9739 -73.7285 46.3112 -50.0762 73.2213 -166.739 -51.6783 -175.3038 69.2042 74.5442 -49.0814 -164.5734 -168.5806 67.7938 -47.6982 64.2326 -176.4479 -58.5629 -57.7153 61.6043 179.4892 -175.1066 -55.7871 62.0978 -171.7544 -52.4265 69.0527 -55.3278 64.0001 -174.5207 63.455 -177.2171 -55.7379 51.6801 175.3082 -69.2131 -74.5205 49.1076 164.5863 168.5859 -67.7859 47.6927 176.673 -63.9925 58.7874 -61.3884 57.9461 -179.2741 55.9951 175.3296 -61.8906 52.3409 171.6792 -69.1238 -64.083 55.2553 174.4523 177.1271 -63.5345 55.6624 57.6413 178.3192 -64.5652 179.823 -59.4991 57.6165 -63.077 57.6009 174.7165 -57.6418 -178.3159 64.5703 -179.8261 59.4998 -57.614 63.0766 -57.5975 -174.7113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01830 0.00127 0.00203 0.00230 0.00404 0.00412 0.00618 0.00660 0.01257 0.01341 0.01681 0.01798 0.01854 0.01983 0.02263 0.02475 0.02516 0.02572 0.02651 0.02735 0.02865 0.03260 0.03674 0.03945 0.04036 0.04063 0.04431 0.04520 0.04571 0.04606 0.04639 0.04682 0.04688 0.04844 0.04870 0.05307 0.05489 0.05558 0.05853 0.06319 0.06376 0.06508 0.06781 0.07174 0.07595 0.07804 0.08445 0.09186 0.10311 0.10551 0.10777 0.11205 0.11793 0.12083 0.12255 0.12412 0.12580 0.12723 0.12882 0.13731 0.13914 0.14190 0.14277 0.14633 0.14655 0.15232 0.15487 0.15771 0.16145 0.16394 0.17494 0.18305 0.18599 0.18928 0.19341 0.19527 0.19817 0.20852 0.23355 0.24692 0.25236 0.26191 0.27034 0.27234 0.27554 0.28143 0.28438 0.28666 0.29678 0.31373 0.32838 0.33401 0.33577 0.33601 0.33809 0.34241 0.34249 0.34455 0.34481 0.34587 0.34621 0.34726 0.34956 0.34985 0.35094 0.35175 0.35316 0.35579 0.35742 0.36047 0.36242 0.36549 0.36739 0.37198 0.37588 0.40173 0.41106 0.42791 0.43348 0.47537 0.48743 0.51527 0.53604 4.727997507e-12 0.00000000e+00 Linear search 1 2 0.00004774 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.05124 2.62778 2.62861 2.64469 2.05424 2.62858 2.05129 3.00808 2.65398 2.04639 2.64058 2.92970 2.57693 2.57683 1.59849 2.96065 2.73801 2.84934 2.84928 2.90979 2.90821 2.90531 2.90976 2.90817 2.90535 2.87964 2.06921 2.07435 2.87954 2.06918 2.07435 2.06829 2.07169 2.05964 2.06818 2.06294 2.06681 2.06406 2.06476 2.06820 2.05957 2.06292 2.06407 2.06683 2.06477 2.09810 2.09930 2.08579 2.12353 2.07830 2.08135 2.09350 2.10105 2.08863 2.04892 2.06198 2.17229 2.08410 2.10140 2.09769 1.90719 2.04623 2.04660 1.69495 1.69464 1.99452 1.67933 2.10017 2.04416 2.13886 2.01536 2.01516 2.09686 1.87821 2.01120 1.89014 1.92302 1.88621 1.87152 1.87799 2.01111 1.89050 1.92305 1.88589 1.87175 1.97939 1.88898 1.89441 1.93660 1.89788 1.86261 1.97920 1.88905 1.89440 1.93670 1.89793 1.86259 1.90847 1.91725 1.93223 1.91735 1.93203 1.85604 1.98001 1.89458 1.94369 1.87438 1.89545 1.87143 1.89748 1.95880 1.94976 1.88428 1.88495 1.88613 1.89472 1.97985 1.94384 1.87452 1.87135 1.89527 1.95857 1.89733 1.95021 1.88399 1.88634 1.88494 -3.14150 -0.00026 0.00026 3.14150 3.14150 0.00004 -0.00026 3.14147 -3.14112 -0.00014 0.00082 -3.14138 -3.14136 0.00014 0.00011 -3.14158 -3.13825 1.24040 -1.23391 0.00399 -1.90054 1.90834 0.00003 3.14096 3.14096 -0.00129 -0.00003 -3.14093 3.14147 0.00057 -0.00439 2.12772 -2.13676 1.85446 -1.85540 -1.28780 1.28552 -2.85949 1.27082 -0.82441 0.87876 -1.27411 2.91384 2.85897 -1.27154 0.82420 -0.87922 1.27346 -2.91399 -0.90592 -3.06266 1.20529 1.29993 -0.85681 -2.87204 -2.94357 1.18288 -0.83236 1.11768 -3.08347 -1.02713 -1.01126 1.07078 3.12712 -3.06007 -0.97804 1.07830 -2.99483 -0.91169 1.20993 -0.96492 1.11822 -3.04335 1.10782 -3.09222 -0.97060 0.90689 3.06370 -1.20424 -1.29871 0.85810 2.87334 2.94468 -1.18170 0.83354 3.08868 -1.11230 1.03227 -1.06590 1.01630 -3.12231 0.98269 3.06488 -1.07373 0.91330 2.99585 -1.20875 -1.11636 0.96619 3.04478 3.09409 -1.10655 0.97204 1.00832 3.11370 -1.12485 3.13878 -1.03903 1.00561 -1.10094 1.00444 3.04908 -1.00884 -3.11417 1.12444 -3.13935 1.03852 -1.00606 1.10030 -1.00502 -3.04959 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00004 0.00002 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.05124 2.62778 2.62861 2.64469 2.05424 2.62858 2.05129 3.00808 2.65398 2.04639 2.64058 2.92971 2.57693 2.57683 1.59850 2.96062 2.73801 2.84933 2.84928 2.90979 2.90821 2.90531 2.90976 2.90817 2.90536 2.87964 2.06921 2.07435 2.87954 2.06918 2.07435 2.06829 2.07169 2.05964 2.06818 2.06294 2.06681 2.06406 2.06476 2.06820 2.05957 2.06292 2.06407 2.06683 2.06477 2.09810 2.09930 2.08579 2.12353 2.07830 2.08136 2.09351 2.10105 2.08863 2.04892 2.06198 2.17229 2.08410 2.10140 2.09769 1.90719 2.04624 2.04659 1.69496 1.69462 1.99452 1.67934 2.10017 2.04415 2.13886 2.01537 2.01516 2.09687 1.87821 2.01120 1.89014 1.92302 1.88621 1.87152 1.87799 2.01111 1.89050 1.92305 1.88590 1.87175 1.97939 1.88898 1.89441 1.93660 1.89788 1.86261 1.97920 1.88905 1.89440 1.93670 1.89793 1.86259 1.90848 1.91725 1.93223 1.91734 1.93203 1.85604 1.98001 1.89458 1.94368 1.87438 1.89545 1.87143 1.89748 1.95880 1.94976 1.88428 1.88495 1.88613 1.89472 1.97985 1.94384 1.87452 1.87135 1.89527 1.95858 1.89732 1.95020 1.88400 1.88634 1.88494 -3.14150 -0.00026 0.00026 3.14150 3.14149 0.00003 -0.00026 3.14147 -3.14114 -0.00013 0.00081 -3.14138 -3.14135 0.00015 0.00011 -3.14158 -3.13825 1.24038 -1.23393 0.00397 -1.90058 1.90829 0.00002 3.14095 3.14097 -0.00128 -0.00003 -3.14092 3.14147 0.00058 -0.00443 2.12770 -2.13678 1.85449 -1.85536 -1.28778 1.28555 -2.85947 1.27084 -0.82440 0.87877 -1.27411 2.91384 2.85895 -1.27156 0.82418 -0.87922 1.27345 -2.91399 -0.90591 -3.06266 1.20530 1.29993 -0.85681 -2.87204 -2.94356 1.18288 -0.83235 1.11761 -3.08354 -1.02720 -1.01133 1.07071 3.12705 -3.06015 -0.97811 1.07824 -2.99481 -0.91167 1.20994 -0.96492 1.11823 -3.04334 1.10784 -3.09221 -0.97059 0.90689 3.06369 -1.20425 -1.29872 0.85809 2.87333 2.94467 -1.18171 0.83353 3.08860 -1.11239 1.03218 -1.06598 1.01621 -3.12240 0.98260 3.06480 -1.07381 0.91323 2.99579 -1.20881 -1.11643 0.96613 3.04471 3.09402 -1.10661 0.97197 1.00831 3.11370 -1.12486 3.13877 -1.03903 1.00560 -1.10094 1.00444 3.04907 -1.00884 -3.11416 1.12445 -3.13934 1.03853 -1.00605 1.10031 -1.00501 -3.04958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000196 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.434552e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.0855 1.3906 1.391 1.3995 1.0871 1.391 1.0855 1.5918 1.4044 1.0829 1.3973 1.5503 1.3637 1.3636 0.8459 1.5667 1.4489 1.5078 1.5078 1.5398 1.539 1.5374 1.5398 1.5389 1.5374 1.5238 1.095 1.0977 1.5238 1.095 1.0977 1.0945 1.0963 1.0899 1.0944 1.0917 1.0937 1.0923 1.0926 1.0944 1.0899 1.0916 1.0923 1.0937 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.2121 120.2811 119.5068 121.6694 119.0778 119.2528 119.949 120.3812 119.6698 117.3943 118.1425 124.4631 119.4099 120.4013 120.1888 109.2737 117.2404 117.2613 97.1134 97.0957 114.2775 96.2188 120.3309 117.1215 122.5476 115.4718 115.46 120.1413 107.6134 115.2334 108.2973 110.181 108.0721 107.2301 107.6008 115.2282 108.3175 110.1828 108.0537 107.2435 113.4108 108.2305 108.542 110.9588 108.7405 106.7194 113.4 108.2349 108.541 110.9649 108.7432 106.7184 109.3475 109.8501 110.7086 109.8558 110.6971 106.3432 113.4464 108.5515 111.3651 107.3941 108.6013 107.2253 108.7174 112.231 111.713 107.9612 107.9998 108.0675 108.5594 113.4373 111.374 107.402 107.2202 108.5911 112.2178 108.7088 111.7386 107.9449 108.0795 107.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 -179.9945 -0.0147 0.0148 179.9945 179.9946 0.002 -0.0147 179.9928 -179.9732 -0.0081 0.0471 -179.9878 -179.9865 0.0083 0.0061 -179.9991 -179.8085 71.0699 -70.6976 0.2288 -108.8928 109.3397 0.0015 179.9637 179.9639 -0.0739 -0.0016 -179.9618 179.9931 0.0329 -0.2517 121.9094 -122.4275 106.253 -106.3067 -73.7857 73.6547 -163.8369 72.8128 -47.2354 50.3494 -73.0009 166.9509 163.8069 -72.8538 47.2231 -50.3756 72.9637 -166.9593 -51.9051 -175.4775 69.0583 74.4807 -49.0916 -164.5559 -168.6539 67.7738 -47.6904 64.0385 -176.6699 -58.8501 -57.9407 61.3509 179.1707 -175.3292 -56.0375 61.7823 -171.5909 -52.2357 69.324 -55.2861 64.0691 -174.3712 63.4736 -177.1712 -55.6115 51.9612 175.5372 -68.9981 -74.4106 49.1654 164.6301 168.7175 -67.7065 47.7582 176.9685 -63.7303 59.1448 -61.0714 58.2298 -178.8951 56.3038 175.6049 -61.52 52.3282 171.6493 -69.2562 -63.9627 55.3585 174.4529 177.278 -63.4008 55.6936 57.7724 178.4019 -64.4491 179.8387 -59.5319 57.6171 -63.0791 57.5503 174.6993 -57.8026 -178.4286 64.4259 -179.8712 59.5028 -57.6428 63.0427 -57.5833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 9 No pseudopotential on this center. 43 9 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0.000000 1.085514 0.000000 2.151795 1.390383 0.000000 2.153173 1.391163 2.403067 0.000000 3.417197 2.437521 1.400146 2.812422 0.000000 2.464874 2.141009 1.087034 3.383767 2.150921 0.000000 3.393825 2.407870 2.769300 1.390798 2.431079 3.856301 0.000000 2.487747 2.154583 3.391136 1.085505 3.897899 4.284107 2.146863 0.000000 4.284123 3.385923 3.852355 2.141866 3.412419 4.939338 1.083072 2.460907 0.000000 4.701385 3.861442 2.550148 4.407425 1.598878 2.683590 3.941141 5.492694 4.824126 0.000000 5.982574 5.040867 3.854453 5.287375 2.606884 4.137040 4.469632 6.350912 5.119267 1.469221 0.000000 5.662996 4.644805 3.637738 4.664790 2.257350 4.162704 3.694949 5.691516 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0.00654 0.00269 0.52394 0.32780 0.00696 0.00221 0.00237 1.99657 0.65026 0.71352 0.68920 0.71151 0.59775 0.34749 0.26056 0.34573 0.00595 0.00401 0.00744 0.00870 0.00431 0.52490 0.33847 0.00308 0.00269 0.00564 0.52759 0.34604 0.00303 0.00368 0.00516 0.52494 0.33875 0.00699 0.00226 0.00245 1.99663 0.65003 0.71611 0.70973 0.68826 0.60742 0.34297 0.33106 0.28633 0.00699 0.00619 0.00481 0.01025 0.00234 0.52411 0.33581 0.00236 0.00710 0.00214 0.52548 0.33749 0.00344 0.00280 0.00513 0.52396 0.32795 0.00689 0.00233 0.00232 1.99733 0.92526 1.14590 1.09379 1.08641 1.01493 0.73230 0.66643 0.66352 0.00252 0.00156 0.00384 0.00148 0.00146 1.99733 0.92526 1.14566 1.13160 1.04885 1.01503 0.73213 0.70206 0.62756 0.00404 0.00238 0.00322 0.00059 0.00063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H F F 0.132014 -0.113898 -0.191613 -0.152525 -0.043158 0.134259 -0.112338 0.133281 0.123090 0.567724 -0.010826 0.126022 0.183683 -0.586115 0.153469 0.153479 -0.204092 -0.204092 -0.235866 0.120707 0.116143 0.120668 0.116168 0.128624 0.112223 -0.343088 0.114605 0.125290 0.124547 -0.358948 0.125766 0.128282 0.136711 -0.342999 0.125214 0.114502 0.124603 -0.359131 0.128474 0.125663 0.136551 -0.336733 -0.336340 -0.00000 1.6194 -5.1956 0.8526 5.5085 -87.8116 -125.3318 -115.6513 -25.3934 4.7413 0.8080 21.7867 -15.7336 -6.0531 -25.3934 4.7413 0.8080 -1496.2674 -40.5804 -42.5929 -638.8484 -118.5887 9.1511 -574.8840 -9.8763 -14.3872 7.0292 -18404.1627 -2056.2834 -1287.8376 -214.1745 -179.6829 131.5552 61.4609 -279.0199 70.6348 -3968.6125 -3529.1427 -565.4473 61.1721 -97.5879 53.0650 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 6.96D-02 1.05D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 7.95D-03 2.75D-02. 126 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 1.48D-04 2.24D-03. 126 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.19D-06 1.64D-04. 126 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 1.09D-08 1.93D-05. 126 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 6.23D-11 8.29D-07. 93 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 3.31D-13 8.07D-08. 12 vectors produced by pass 7 Test12= 2.26D-14 1.00D-09 XBig12= 1.73D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 861 with 132 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 211.055 -1.873 216.260 1.905 -9.471 155.288 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 1 6 6 6 6 1 6 1 1 5 1 1 6 7 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 9 9 0.000002353 0.000004770 0.000001658 0.000004452 -0.000011964 0.000007074 0.000020030 0.000006042 0.000004726 -0.000007822 0.000008994 -0.000001442 -0.000024025 0.000021036 -0.000020723 0.000000725 -0.000001417 0.000000271 -0.000000209 -0.000000848 0.000004162 0.000002083 -0.000000447 0.000004431 -0.000003272 0.000003277 0.000007752 -0.006879069 0.001286645 -0.000405249 0.000392493 -0.040720298 0.006027403 0.002240539 0.022836129 -0.003234072 0.000005538 -0.000007349 -0.000014835 0.004257793 0.016584733 -0.002370751 0.000004522 0.000000136 0.000002845 0.000002481 -0.000004151 -0.000005055 -0.000005183 -0.000002938 0.000002970 -0.000002071 -0.000004422 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PT196813.100S 2021-04-23T16:52:01.000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 18 19 26 30 34 38 42 43 C C C C C B C N C C C C C C C C C F F 0.018116 -0.057354 -0.019244 -0.043158 0.010752 0.556898 0.183683 -0.460093 0.153469 0.153479 0.032757 0.032744 0.004980 0.021354 0.031810 0.021321 0.031558 -0.336733 -0.336340 -0.00000 -10.33391 -10.30107 -10.29988 -10.29827 -10.29776 -10.29216 -10.29183 -10.29177 -10.28433 -10.28431 -10.28075 -10.28065 -10.27991 -6.92618 -1.28291 -1.25373 -1.05124 -0.95447 -0.91746 -0.90750 -0.85055 -0.84563 -0.82239 -0.79341 -0.78337 -0.77704 -0.72024 -0.71105 -0.68332 -0.67778 -0.65163 -0.62245 -0.60986 -0.58516 -0.57606 -0.57240 -0.56404 -0.55635 -0.54061 -0.53467 -0.53055 -0.52310 -0.51642 -0.51070 -0.50287 -0.49409 -0.48559 -0.47711 -0.47680 -0.47322 -0.46578 -0.46215 -0.46166 -0.45120 -0.44828 -0.44643 -0.43990 -0.43252 -0.42914 -0.41242 -0.40875 -0.39642 -0.39384 -0.38146 -0.32737 -0.32299 -0.30673 0.05996 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4D-2 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 43 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 0.53260 0.32250 0.00731 0.00208 0.00261 1.99655 0.67904 0.74669 0.75423 0.56043 0.49113 0.24789 0.17937 0.42247 0.00292 0.00267 0.00604 0.01283 0.01055 1.99656 0.67906 0.75508 0.74253 0.55691 0.51444 0.20367 0.28151 0.42592 0.00275 0.00605 0.00286 0.01221 0.01230 1.99653 0.67886 0.75119 0.74918 0.56046 0.50525 0.22113 0.22852 0.42610 0.00290 0.00485 0.00415 0.01016 0.01310 1.99686 0.67318 0.76219 0.76376 0.54857 0.52464 0.18351 0.16069 0.39882 0.00272 0.00472 0.00463 0.01002 0.00894 0.53327 0.32059 0.00243 0.00685 0.00269 1.99661 0.67868 0.75973 0.73860 0.56996 0.48645 0.18247 0.23870 0.42708 0.00274 0.00632 0.00292 0.01096 0.01128 0.53258 0.32121 0.00436 0.00502 0.00265 0.53105 0.33197 0.00254 0.00712 0.00300 1.99619 0.51921 0.37641 0.50579 0.44530 0.12083 0.13057 0.14442 0.02143 0.04470 0.02327 0.04909 0.01355 0.02347 0.55342 0.47505 0.00319 0.00529 0.00078 0.43242 0.42859 0.00155 0.02112 0.00098 1.99686 0.67442 0.66678 0.76722 0.60071 0.42976 0.08001 0.14436 0.39657 0.00407 0.00639 0.00681 0.01850 0.01997 1.99756 0.74181 0.77958 0.95616 0.75261 0.90181 0.40935 0.62971 0.38814 0.00972 0.00881 0.00645 0.00759 0.00422 1.99751 0.65303 0.69694 0.70282 0.60531 0.50599 0.22571 0.22736 0.17219 0.01406 0.01085 0.01433 0.01275 0.00818 1.99751 0.65304 0.69171 0.68494 0.62845 0.50598 0.22361 0.21375 0.18790 0.01249 0.01098 0.01366 0.01441 0.00862 1.99695 0.65015 0.68390 0.70520 0.70787 0.57638 0.23622 0.31774 0.29483 0.00981 0.00677 0.00460 0.01109 0.00501 1.99695 0.65014 0.68397 0.70998 0.70305 0.57638 0.23937 0.33405 0.27530 0.00850 0.00751 0.00637 0.01030 0.00461 1.99690 0.64702 0.70764 0.70504 0.68831 0.58014 0.31983 0.30796 0.24380 0.01039 0.00617 0.00658 0.01221 0.00266 0.52932 0.33870 0.00278 0.00258 0.00592 0.52804 0.34074 0.00228 0.00675 0.00228 0.52933 0.33873 0.00296 0.00347 0.00485 0.52804 0.34073 0.00228 0.00671 0.00232 0.52978 0.33047 0.00664 0.00242 0.00214 0.52920 0.34778 0.00240 0.00678 0.00225 1.99657 0.65038 0.71330 0.69546 0.70553 0.59753 0.34658 0.27042 0.33643 0.00725 0.00355 0.00607 0.00900 0.00454 0.52761 0.34592 0.00315 0.00491 0.00382 0.52484 0.33856 0.00291 0.00221 0.00629 0.52501 0.33902 0.00702 0.00224 0.00245 1.99663 0.64958 0.71465 0.70254 0.69760 0.60782 0.33997 0.30513 0.31742 0.00657 0.00553 0.00539 0.01057 0.00246 0.52545 0.33762 0.00323 0.00228 0.00586 0.52356 0.33287 0.00235 0.00661 0.00271 0.52407 0.32905 0.00694 0.00222 0.00238 1.99657 0.65039 0.71355 0.68934 0.71145 0.59748 0.34721 0.26025 0.34585 0.00591 0.00404 0.00747 0.00870 0.00429 0.52484 0.33866 0.00310 0.00270 0.00562 0.52759 0.34597 0.00302 0.00368 0.00518 0.52501 0.33892 0.00699 0.00226 0.00246 1.99663 0.64959 0.71553 0.71159 0.68761 0.60775 0.34243 0.33340 0.28664 0.00698 0.00615 0.00482 0.01022 0.00236 0.52363 0.33300 0.00236 0.00715 0.00214 0.52543 0.33755 0.00343 0.00282 0.00512 0.52405 0.32898 0.00689 0.00233 0.00232 1.99733 0.92580 1.14372 1.09666 1.08680 1.01268 0.72990 0.66565 0.65781 0.00264 0.00165 0.00385 0.00143 0.00145 1.99733 0.92581 1.14272 1.13192 1.05254 1.01258 0.72944 0.69966 0.62444 0.00404 0.00245 0.00325 0.00059 0.00067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H F F 0.132899 -0.112817 -0.191848 -0.152396 -0.043246 0.134162 -0.112500 0.134170 0.124327 0.585796 -0.037733 0.115343 0.187584 -0.593543 0.152983 0.152951 -0.206531 -0.206484 -0.234630 0.120711 0.119911 0.120666 0.119915 0.128547 0.111591 -0.342613 0.114599 0.125191 0.124261 -0.361858 0.125555 0.131897 0.135340 -0.342509 0.125089 0.114551 0.124356 -0.361695 0.131720 0.125646 0.135427 -0.327353 -0.327434 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.393844 -0.381462 -0.327366 -0.322986 -0.306734 0.059962 0.062461 0.137998 0.157951 0.166033 1.840938 1.484747 1.164476 1.240525 1.834298 1.363059 1.406139 1.261765 1.089793 1.189635 8.596638164888D+02 1.1774 -5.1583 0.8094 5.3525 -92.0668 -124.7700 -115.4460 -26.3328 4.6252 0.6789 18.6942 -14.0091 -4.6851 -26.3328 4.6252 0.6789 -1528.5274 -38.3241 -43.1093 -640.0872 -129.4056 9.0218 -574.1748 -9.4049 -14.7966 6.7249 -18629.8603 -2011.6919 -1286.7743 -311.2531 -177.3673 122.2254 56.6391 -280.7082 65.9958 -3990.6851 -3527.0375 -558.2364 60.2124 -98.7256 51.6093 0 -865.2039747 3.896E-9 5.105E-7 13.89865,-10.4153989,-3.4832511,-19.5778264,3.4387508,0.5047537 C01 [X(C15H24B1F2N1)] 0.463217 -2.0294233 0.3184344 0.000000197 0.000001041 0.000000251 0.000000050 0.000000826 0.000000196 0.000000355 0.000000677 -0.000000288 -0.000000072 0.000000663 0.000000179 0.000000205 -0.000000194 0.000000120 0.000000537 0.000000706 0.000000165 -0.000000387 0.000000622 -0.000000123 -0.000000260 0.000000857 0.000000162 -0.000000339 0.000000430 0.000000068 -0.000000697 -0.000000050 0.000000837 0.000001022 -0.000000050 -0.000001843 0.000001337 -0.000000253 0.000002487 0.000000114 -0.000000024 0.000000556 -0.000000407 -0.000000234 -0.000001049 -0.000000114 0.000000352 -0.000000759 -0.000000345 -0.000000041 0.000000621 -0.000000163 -0.000000558 0.000000091 -0.000000388 -0.000000506 -0.000000121 -0.000000151 -0.000000554 -0.000000174 0.000000065 -0.000000652 -0.000000129 0.000000219 -0.000000400 -0.000000109 -0.000000259 -0.000000562 -0.000000143 0.000000077 -0.000000321 -0.000000128 -0.000000125 -0.000000740 -0.000000212 -0.000000287 -0.000000550 -0.000000203 -0.000000186 -0.000000105 0.000000075 -0.000000601 -0.000000220 -0.000000189 -0.000000094 -0.000000302 -0.000000125 -0.000000230 0.000000119 0.000000139 0.000000379 -0.000000208 0.000000123 0.000000303 -0.000000190 0.000000006 0.000000326 -0.000000105 0.000000066 0.000000240 0.000000078 0.000000125 -0.000000401 -0.000000075 -0.000000389 -0.000000644 -0.000000159 -0.000000164 -0.000000557 -0.000000196 -0.000000139 -0.000000471 0.000000123 -0.000000057 0.000000171 0.000000236 0.000000024 -0.000000556 0.000000810 0.000000171 -0.000000194 -0.000000060 -0.000000084 -0.000000155 0.000000237 -0.000000002 0.000001355 0.000000311 0.000000450 0.000001131 -0.000000778 -0.000000484 242.97500639999987 AuxInfo=1/0/N:26,30,34,38,2,4,19,3,7,17,18,5,13,15,16,10,42,43,14;11;12/E:(1,2,3,4)(10,11)(14,15)(17,18);;/CRV:5.3,6.3,8.3,9.3,12.3,13.3;;/rA:43nHC3C3C3C3HC3HHBH0H0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s10;/rC:.3387,.6738,-.1006;1.3999,.4551,-.0363;2.334,1.4773,-.1639;1.8358,-.8489,.1744;3.7093,1.2299,-.0862;1.9856,2.4938,-.3285;3.1975,-1.1214,.2556;1.119,-1.6577,.2762;3.5271,-2.1397,.4196;4.6877,2.4753,-.2456;6.156,1.9902,-.1342;5.9736,1.173,-.0136;4.1335,-.0919,.1268;5.5618,-.323,.2028;6.101,-.602,1.583;6.1745,-.9956,-.9996;7.6284,-.4132,1.5334;7.6982,-.7869,-.9238;8.2997,-1.1996,.414;8.0399,-.692,2.5091;7.8439,.6539,1.393;8.161,-1.3389,-1.7484;7.9139,.2757,-1.0948;9.3761,-1.0016,.4145;8.1843,-2.2779,.5746;5.7557,-1.9886,2.1543;6.1905,-2.8118,1.5875;6.1463,-2.0519,3.1748;4.6758,-2.1375,2.2117;5.5221,.4453,2.5482;6.0215,.3447,3.516;5.6789,1.4661,2.1927;4.4503,.3019,2.7048;5.8504,-2.4924,-1.15;6.3008,-2.8547,-2.0794;6.242,-3.1046,-.3378;4.7744,-2.661,-1.2252;5.659,-.2884,-2.2637;5.8059,.7931,-2.2209;6.2101,-.6693,-3.1282;4.5962,-.4799,-2.4297;4.7281,3.3727,.7803;4.789,3.0354,-1.4848; Gaussian 16 GINC-IRENE3539 ZOUBRITL TMP_F-TS1 DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97500639999987 AuxInfo=1/0/N:26,30,34,38,2,4,19,3,7,17,18,5,13,15,16,10,42,43,14;11;12/E:(1,2,3,4)(10,11)(14,15)(17,18);;/CRV:5.3,6.3,8.3,9.3,12.3,13.3;;/rA:43nHC3C3C3C3HC3HHBH0H0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s10;/rC:.3387,.6738,-.1006;1.3999,.4551,-.0363;2.334,1.4773,-.1639;1.8358,-.8489,.1744;3.7093,1.2299,-.0862;1.9856,2.4938,-.3285;3.1975,-1.1214,.2556;1.119,-1.6577,.2762;3.5271,-2.1397,.4196;4.6877,2.4753,-.2456;6.156,1.9902,-.1342;5.9736,1.173,-.0136;4.1335,-.0919,.1268;5.5618,-.323,.2028;6.101,-.602,1.583;6.1745,-.9956,-.9996;7.6284,-.4132,1.5334;7.6982,-.7869,-.9238;8.2997,-1.1996,.414;8.0399,-.692,2.5091;7.8439,.6539,1.393;8.161,-1.3389,-1.7484;7.9139,.2757,-1.0948;9.3761,-1.0016,.4145;8.1843,-2.2779,.5746;5.7557,-1.9886,2.1543;6.1905,-2.8118,1.5875;6.1463,-2.0519,3.1748;4.6758,-2.1375,2.2117;5.5221,.4453,2.5482;6.0215,.3447,3.516;5.6789,1.4661,2.1927;4.4503,.3019,2.7048;5.8504,-2.4924,-1.15;6.3008,-2.8547,-2.0794;6.242,-3.1046,-.3378;4.7744,-2.661,-1.2252;5.659,-.2884,-2.2637;5.8059,.7931,-2.2209;6.2101,-.6693,-3.1282;4.5962,-.4799,-2.4297;4.7281,3.3727,.7803;4.789,3.0354,-1.4848; TMP_F-TS1 DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.0855 1.3906 1.391 1.3995 1.0871 1.391 1.0855 1.5918 1.4044 1.0829 1.3973 1.5503 1.3637 1.3636 0.8459 1.5667 1.4489 1.5078 1.5078 1.5398 1.539 1.5374 1.5398 1.5389 1.5374 1.5238 1.095 1.0977 1.5238 1.095 1.0977 1.0945 1.0963 1.0899 1.0944 1.0917 1.0937 1.0923 1.0926 1.0944 1.0899 1.0916 1.0923 1.0937 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.2121 120.2811 119.5068 121.6694 119.0778 119.2528 119.949 120.3812 119.6698 117.3943 118.1425 124.4631 119.4099 120.4013 120.1888 109.2737 117.2404 117.2613 97.1134 97.0957 114.2775 96.2188 120.3309 117.1215 122.5476 115.4718 115.46 120.1413 107.6134 115.2334 108.2973 110.181 108.0721 107.2301 107.6008 115.2282 108.3175 110.1828 108.0537 107.2435 113.4108 108.2305 108.542 110.9588 108.7405 106.7194 113.4 108.2349 108.541 110.9649 108.7432 106.7184 109.3475 109.8501 110.7086 109.8558 110.6971 106.3432 113.4464 108.5515 111.3651 107.3941 108.6013 107.2253 108.7174 112.231 111.713 107.9612 107.9998 108.0675 108.5594 113.4373 111.374 107.402 107.2202 108.5911 112.2178 108.7088 111.7386 107.9449 108.0795 107.9993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 25 -179.9945 -0.0147 0.0148 179.9945 179.9946 0.002 -0.0147 179.9928 -179.9732 -0.0081 0.0471 -179.9878 -179.9865 0.0083 0.0061 -179.9991 -179.8085 71.0699 -70.6976 0.2288 -108.8928 109.3397 0.0015 179.9637 179.9639 -0.0739 -0.0016 -179.9618 179.9931 0.0329 -0.2517 121.9094 -122.4275 106.253 -106.3067 -73.7857 73.6547 -163.8369 72.8128 -47.2354 50.3494 -73.0009 166.9509 163.8069 -72.8538 47.2231 -50.3756 72.9637 -166.9593 -51.9051 -175.4775 69.0583 74.4807 -49.0916 -164.5559 -168.6539 67.7738 -47.6904 64.0385 -176.6699 -58.8501 -57.9407 61.3509 179.1707 -175.3292 -56.0375 61.7823 -171.5909 -52.2357 69.324 -55.2861 64.0691 -174.3712 63.4736 -177.1712 -55.6115 51.9612 175.5372 -68.9981 -74.4106 49.1654 164.6301 168.7175 -67.7065 47.7582 176.9685 -63.7303 59.1448 -61.0714 58.2298 -178.8951 56.3038 175.6049 -61.52 52.3282 171.6493 -69.2562 -63.9627 55.3585 174.4529 177.278 -63.4008 55.6936 57.7724 178.4019 -64.4491 179.8387 -59.5319 57.6171 -63.0791 57.5503 174.6993 -57.8026 -178.4286 64.4259 -179.8712 59.5028 -57.6428 63.0427 -57.5833 -174.7288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01756 0.00148 0.00201 0.00226 0.00409 0.00438 0.00617 0.00665 0.01257 0.01382 0.01737 0.01808 0.01845 0.02086 0.02276 0.02481 0.02523 0.02636 0.02640 0.02744 0.02853 0.03477 0.03864 0.03949 0.04042 0.04115 0.04428 0.04525 0.04586 0.04615 0.04633 0.04690 0.04696 0.04852 0.04865 0.05313 0.05474 0.05651 0.05842 0.06342 0.06389 0.06590 0.06878 0.07175 0.07598 0.07890 0.08475 0.09246 0.10270 0.10410 0.10551 0.11191 0.11756 0.12086 0.12266 0.12417 0.12596 0.12736 0.12891 0.13953 0.13980 0.14227 0.14302 0.14727 0.14742 0.15428 0.15505 0.15813 0.16254 0.16441 0.17461 0.18504 0.19099 0.19164 0.19418 0.19651 0.20711 0.21577 0.23946 0.24981 0.25192 0.26249 0.27073 0.27375 0.27542 0.28137 0.28478 0.29644 0.29706 0.32823 0.33418 0.33552 0.33646 0.33819 0.34248 0.34263 0.34418 0.34455 0.34479 0.34592 0.34626 0.34724 0.34990 0.35002 0.35107 0.35194 0.35419 0.35612 0.36064 0.36247 0.36599 0.36674 0.36760 0.37265 0.37715 0.40489 0.42143 0.42744 0.43627 0.47805 0.48777 0.52048 0.60310 R16 R12 R15 A22 A19 1 0.73708 0.48679 -0.27446 -0.15239 -0.12815 A20 D21 D18 D19 D22 Angle between quadratic step and forces= 75.47 degrees. 1 2 0.00003202 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.05124 2.62778 2.62861 2.64469 2.05424 2.62858 2.05129 3.00808 2.65398 2.04639 2.64058 2.92970 2.57693 2.57683 1.59849 2.96065 2.73801 2.84934 2.84928 2.90979 2.90821 2.90531 2.90976 2.90817 2.90535 2.87964 2.06921 2.07435 2.87954 2.06918 2.07435 2.06829 2.07169 2.05964 2.06818 2.06294 2.06681 2.06406 2.06476 2.06820 2.05957 2.06292 2.06407 2.06683 2.06477 2.09810 2.09930 2.08579 2.12353 2.07830 2.08135 2.09350 2.10105 2.08863 2.04892 2.06198 2.17229 2.08410 2.10140 2.09769 1.90719 2.04623 2.04660 1.69495 1.69464 1.99452 1.67933 2.10017 2.04416 2.13886 2.01536 2.01516 2.09686 1.87821 2.01120 1.89014 1.92302 1.88621 1.87152 1.87799 2.01111 1.89050 1.92305 1.88589 1.87175 1.97939 1.88898 1.89441 1.93660 1.89788 1.86261 1.97920 1.88905 1.89440 1.93670 1.89793 1.86259 1.90847 1.91725 1.93223 1.91735 1.93203 1.85604 1.98001 1.89458 1.94369 1.87438 1.89545 1.87143 1.89748 1.95880 1.94976 1.88428 1.88495 1.88613 1.89472 1.97985 1.94384 1.87452 1.87135 1.89527 1.95857 1.89733 1.95021 1.88399 1.88634 1.88494 -3.14150 -0.00026 0.00026 3.14150 3.14150 0.00004 -0.00026 3.14147 -3.14112 -0.00014 0.00082 -3.14138 -3.14136 0.00014 0.00011 -3.14158 -3.13825 1.24040 -1.23391 0.00399 -1.90054 1.90834 0.00003 3.14096 3.14096 -0.00129 -0.00003 -3.14093 3.14147 0.00057 -0.00439 2.12772 -2.13676 1.85446 -1.85540 -1.28780 1.28552 -2.85949 1.27082 -0.82441 0.87876 -1.27411 2.91384 2.85897 -1.27154 0.82420 -0.87922 1.27346 -2.91399 -0.90592 -3.06266 1.20529 1.29993 -0.85681 -2.87204 -2.94357 1.18288 -0.83236 1.11768 -3.08347 -1.02713 -1.01126 1.07078 3.12712 -3.06007 -0.97804 1.07830 -2.99483 -0.91169 1.20993 -0.96492 1.11822 -3.04335 1.10782 -3.09222 -0.97060 0.90689 3.06370 -1.20424 -1.29871 0.85810 2.87334 2.94468 -1.18170 0.83354 3.08868 -1.11230 1.03227 -1.06590 1.01630 -3.12231 0.98269 3.06488 -1.07373 0.91330 2.99585 -1.20875 -1.11636 0.96619 3.04478 3.09409 -1.10655 0.97204 1.00832 3.11370 -1.12485 3.13878 -1.03903 1.00561 -1.10094 1.00444 3.04908 -1.00884 -3.11417 1.12444 -3.13935 1.03852 -1.00606 1.10030 -1.00502 -3.04959 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00003 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00003 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.05124 2.62778 2.62861 2.64469 2.05424 2.62858 2.05129 3.00808 2.65398 2.04639 2.64058 2.92970 2.57693 2.57683 1.59850 2.96062 2.73801 2.84933 2.84928 2.90979 2.90821 2.90531 2.90976 2.90817 2.90536 2.87964 2.06921 2.07435 2.87954 2.06918 2.07435 2.06829 2.07169 2.05964 2.06818 2.06294 2.06681 2.06406 2.06476 2.06820 2.05957 2.06292 2.06407 2.06683 2.06477 2.09810 2.09930 2.08579 2.12353 2.07830 2.08136 2.09350 2.10105 2.08863 2.04892 2.06198 2.17229 2.08410 2.10140 2.09769 1.90719 2.04624 2.04659 1.69496 1.69462 1.99452 1.67934 2.10017 2.04415 2.13886 2.01537 2.01516 2.09686 1.87821 2.01120 1.89014 1.92302 1.88621 1.87152 1.87799 2.01111 1.89050 1.92305 1.88589 1.87175 1.97939 1.88898 1.89441 1.93660 1.89788 1.86261 1.97920 1.88905 1.89440 1.93670 1.89793 1.86259 1.90848 1.91725 1.93223 1.91734 1.93203 1.85604 1.98001 1.89458 1.94369 1.87438 1.89545 1.87143 1.89748 1.95880 1.94976 1.88428 1.88495 1.88613 1.89472 1.97985 1.94384 1.87452 1.87135 1.89527 1.95858 1.89733 1.95020 1.88400 1.88634 1.88494 -3.14150 -0.00026 0.00026 3.14150 3.14149 0.00003 -0.00026 3.14147 -3.14113 -0.00013 0.00081 -3.14138 -3.14135 0.00015 0.00011 -3.14158 -3.13824 1.24040 -1.23391 0.00399 -1.90055 1.90832 0.00002 3.14094 3.14097 -0.00129 -0.00003 -3.14092 3.14147 0.00058 -0.00444 2.12769 -2.13680 1.85448 -1.85537 -1.28779 1.28554 -2.85948 1.27083 -0.82440 0.87876 -1.27411 2.91384 2.85896 -1.27155 0.82418 -0.87922 1.27346 -2.91399 -0.90591 -3.06266 1.20530 1.29993 -0.85681 -2.87204 -2.94356 1.18288 -0.83235 1.11763 -3.08352 -1.02718 -1.01131 1.07073 3.12707 -3.06012 -0.97809 1.07826 -2.99482 -0.91168 1.20994 -0.96492 1.11822 -3.04335 1.10783 -3.09221 -0.97060 0.90689 3.06369 -1.20425 -1.29872 0.85809 2.87333 2.94467 -1.18171 0.83353 3.08863 -1.11236 1.03222 -1.06595 1.01625 -3.12236 0.98264 3.06483 -1.07378 0.91325 2.99580 -1.20879 -1.11641 0.96615 3.04473 3.09404 -1.10659 0.97199 1.00832 3.11370 -1.12486 3.13877 -1.03903 1.00560 -1.10094 1.00444 3.04907 -1.00884 -3.11416 1.12445 -3.13934 1.03853 -1.00605 1.10031 -1.00501 -3.04959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000144 0.000032 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.216376e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.0855 1.3906 1.391 1.3995 1.0871 1.391 1.0855 1.5918 1.4044 1.0829 1.3973 1.5503 1.3637 1.3636 0.8459 1.5667 1.4489 1.5078 1.5078 1.5398 1.539 1.5374 1.5398 1.5389 1.5374 1.5238 1.095 1.0977 1.5238 1.095 1.0977 1.0945 1.0963 1.0899 1.0944 1.0917 1.0937 1.0923 1.0926 1.0944 1.0899 1.0916 1.0923 1.0937 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.2121 120.2811 119.5068 121.6694 119.0778 119.2528 119.949 120.3812 119.6698 117.3943 118.1425 124.4631 119.4099 120.4013 120.1888 109.2737 117.2404 117.2613 97.1134 97.0957 114.2775 96.2188 120.3309 117.1215 122.5476 115.4718 115.46 120.1413 107.6134 115.2334 108.2973 110.181 108.0721 107.2301 107.6008 115.2282 108.3175 110.1828 108.0537 107.2435 113.4108 108.2305 108.542 110.9588 108.7405 106.7194 113.4 108.2349 108.541 110.9649 108.7432 106.7184 109.3475 109.8501 110.7086 109.8558 110.6971 106.3432 113.4464 108.5515 111.3651 107.3941 108.6013 107.2253 108.7174 112.231 111.713 107.9612 107.9998 108.0675 108.5594 113.4373 111.374 107.402 107.2202 108.5911 112.2178 108.7088 111.7386 107.9449 108.0795 107.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 -179.9945 -0.0147 0.0148 179.9945 179.9946 0.002 -0.0147 179.9928 -179.9732 -0.0081 0.0471 -179.9878 -179.9865 0.0083 0.0061 -179.9991 -179.8085 71.0699 -70.6976 0.2288 -108.8928 109.3397 0.0015 179.9637 179.9639 -0.0739 -0.0016 -179.9618 179.9931 0.0329 -0.2517 121.9094 -122.4275 106.253 -106.3067 -73.7857 73.6547 -163.8369 72.8128 -47.2354 50.3494 -73.0009 166.9509 163.8069 -72.8538 47.2231 -50.3756 72.9637 -166.9593 -51.9051 -175.4775 69.0583 74.4807 -49.0916 -164.5559 -168.6539 67.7738 -47.6904 64.0385 -176.6699 -58.8501 -57.9407 61.3509 179.1707 -175.3292 -56.0375 61.7823 -171.5909 -52.2357 69.324 -55.2861 64.0691 -174.3712 63.4736 -177.1712 -55.6115 51.9612 175.5372 -68.9981 -74.4106 49.1654 164.6301 168.7175 -67.7065 47.7582 176.9685 -63.7303 59.1448 -61.0714 58.2298 -178.8951 56.3038 175.6049 -61.52 52.3282 171.6493 -69.2562 -63.9627 55.3585 174.4529 177.278 -63.4008 55.6936 57.7724 178.4019 -64.4491 179.8387 -59.5319 57.6171 -63.0791 57.5503 174.6993 -57.8026 -178.4286 64.4259 -179.8712 59.5028 -57.6428 63.0427 -57.5833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.085468 0.000000 2.151971 1.390562 0.000000 2.153096 1.391001 2.402896 0.000000 3.416191 2.436345 1.399511 2.810503 0.000000 2.465108 2.141179 1.087059 3.383639 2.151091 0.000000 3.394442 2.408653 2.770315 1.390986 2.430434 3.857341 0.000000 2.487330 2.154176 3.390877 1.085495 3.895970 4.283858 2.146614 0.000000 4.284046 3.386169 3.853195 2.141699 3.412213 4.940199 1.082903 2.460071 0.000000 4.709607 3.864498 2.557833 4.399981 1.591806 2.703397 3.925299 5.485362 4.804996 0.000000 5.964440 4.998557 3.856305 5.178686 2.562527 4.205104 4.311157 6.232626 4.926796 1.550333 0.000000 5.657613 4.629669 3.655328 4.609135 2.266147 4.212725 3.611548 5.627004 4.140886 1.844767 0.845884 0.000000 3.877995 2.792541 2.405239 2.419627 1.404425 3.392130 1.397335 3.400156 2.155697 2.652615 2.914333 2.237294 0.000000 5.326083 4.240765 3.714110 3.763018 2.434544 4.583240 2.496057 4.639512 2.736294 2.965797 2.411942 1.566708 1.448894 0.000000 6.137349 5.083304 4.643896 4.498536 3.444178 5.493130 3.234565 5.257615 3.216036 3.848542 3.109835 2.390814 2.500371 1.507804 0.000000 6.136098 5.082197 4.643570 4.497072 3.444442 5.492943 3.233252 5.255812 3.214294 3.850440 3.108673 2.390706 2.500182 1.507772 2.613423 0.000000 7.549305 6.481667 5.872462 5.965781 4.547797 6.615026 4.665580 6.745471 4.587137 4.489595 3.274962 2.765498 3.781034 2.459574 1.539793 2.978144 0.000000 7.548090 6.480596 5.871834 5.964637 4.547568 6.614418 4.664671 6.744129 4.586107 4.490536 3.273241 2.764829 3.780686 2.459340 2.978079 1.539781 2.486474 0.000000 8.194651 7.109676 6.564238 6.477786 5.217700 7.352539 5.105281 7.196573 4.864264 5.194855 3.882105 3.350097 4.320476 2.882504 2.560779 2.560566 1.523838 1.523786 0.000000 8.245253 7.203021 6.663899 6.630625 5.402116 7.406406 5.358320 7.335970 5.179450 5.371892 4.210703 3.756568 4.614665 3.405279 2.150549 3.985361 1.094977 3.451216 2.171344 0.000000 7.652389 6.603530 5.784500 6.311867 4.428823 6.377115 5.102388 7.198202 5.233171 3.995495 2.639505 2.397093 3.990776 2.752965 2.156590 3.351482 1.097697 2.732228 2.145191 1.759398 0.000000 8.243529 7.201556 6.663039 6.629144 5.401848 7.405498 5.357271 7.334193 5.178283 5.373147 4.208197 3.755632 4.614368 3.405158 3.985574 2.150586 3.451264 1.094965 2.171366 4.308148 3.733754 0.000000 7.650547 6.601836 5.783207 6.310178 4.427927 6.375838 5.100974 7.196364 5.231759 3.995941 2.636744 2.395649 3.989815 2.752157 3.350687 2.156567 2.731946 1.097696 2.145181 3.733674 2.517364 1.759376 0.000000 9.205867 8.120650 7.488064 7.545651 6.110925 8.209104 6.181863 8.284272 5.958686 5.874190 4.429601 4.060776 5.328730 3.879966 3.500160 3.500053 2.157002 2.157028 1.094494 2.503781 2.458899 2.503720 2.459191 0.000000 8.409649 7.339621 6.990910 6.519580 5.724230 7.874520 5.129105 7.098698 4.661766 5.957508 4.778385 4.140325 4.624705 3.291958 2.857501 2.856895 2.169197 2.169007 1.096292 2.505708 3.062913 2.505732 3.062817 1.753580 0.000000 6.443443 5.453791 5.394007 4.537022 4.423415 6.361641 3.301844 5.013582 2.828196 5.179512 4.607425 3.839711 3.215611 2.572997 1.538960 3.332999 2.524752 3.833036 3.181661 2.650372 3.452965 4.630241 4.510161 4.136227 2.911544 0.000000 7.017335 6.021537 6.027965 4.981236 5.029175 7.035714 3.686432 5.363886 2.984803 5.794146 5.101385 4.299914 3.709802 2.916584 2.211585 3.161012 2.797080 3.560873 2.902563 2.960283 3.844818 4.144958 4.438157 3.847182 2.299164 1.089916 0.000000 7.203155 6.254881 6.175369 5.387839 5.228992 7.088508 4.252395 5.816371 3.802411 5.858489 5.223728 4.538203 4.145213 3.487554 2.153585 4.306040 2.752442 4.561455 3.603518 2.424489 3.657559 5.367072 5.174075 4.376530 3.311422 1.094435 1.760366 0.000000 5.662206 4.744069 4.918746 3.725067 4.189655 5.927750 2.654106 4.077612 2.128599 5.226493 4.973060 4.194678 2.970725 2.848309 2.187284 3.723231 3.485832 4.559622 4.152572 3.673540 4.301010 5.335461 5.219328 5.158791 3.874188 1.091660 1.771637 1.759861 0.000000 5.825442 4.865342 4.310932 4.571412 3.292631 4.997804 3.621344 5.382489 3.897799 3.552802 3.159650 2.701080 2.842486 2.468338 1.537424 3.884375 2.490659 4.278821 3.869802 2.762980 2.601627 5.348663 4.361241 4.636771 4.289308 2.476642 3.460973 2.649173 2.738627 0.000000 6.744062 5.830063 5.331221 5.487275 4.370952 5.973857 4.555717 6.208049 4.688448 4.524181 4.006156 3.625743 3.904053 3.410908 2.153846 4.712756 2.662145 4.878866 4.146927 2.482348 2.814850 5.926716 4.984445 4.762871 4.495251 2.714606 3.702831 2.423941 3.110168 1.093708 0.000000 5.865552 4.929495 4.091689 4.919520 3.021332 4.588324 4.074925 5.850078 4.558085 2.818955 2.432454 2.245112 3.013924 2.678579 2.197123 4.061615 2.787016 4.343590 4.139900 3.214306 2.446714 5.437130 4.149722 4.787657 4.786800 3.455846 4.350725 3.682289 3.740648 1.092251 1.768043 0.000000 4.991375 4.103854 3.753621 3.816042 3.033083 4.481068 3.097363 4.564552 3.469226 3.672211 3.717436 3.235520 2.627052 2.808194 2.190988 4.287024 3.461769 4.990068 4.724384 3.729731 3.655249 6.024349 5.141372 5.586425 5.013540 2.693246 3.737848 2.938925 2.498859 1.092624 1.768778 1.768357 0.000000 6.442474 5.452983 5.394101 4.535636 4.424004 6.361901 3.300543 5.011643 2.825886 5.181533 4.606419 3.839596 3.215668 2.572878 3.332548 1.538937 3.832180 2.524751 3.180703 4.628732 4.510090 2.651002 3.453097 4.135379 2.909899 3.343898 2.776996 4.357245 3.578673 4.734428 5.463534 5.184014 4.962659 0.000000 7.205069 6.256805 6.178259 5.388767 5.231895 7.091731 4.252908 5.816548 3.801231 5.862910 5.222791 4.538441 4.146977 3.487654 4.304347 2.153672 4.558064 2.750240 3.598903 5.362507 5.171983 2.422320 3.656658 4.371646 3.305134 4.355641 3.668790 5.317388 4.644189 5.736784 6.451525 6.107999 6.023001 1.094444 0.000000 7.012983 6.017309 6.024644 4.976425 5.026463 7.032671 3.681639 5.358680 2.979112 5.793026 5.099502 4.298243 3.706438 2.914039 3.157811 2.211424 3.559033 2.799146 2.903101 4.142186 4.437087 2.964786 3.846340 3.848489 2.299589 2.773505 1.948073 3.668137 3.144541 4.631238 5.176598 5.254698 4.906226 1.089876 1.760430 0.000000 5.662297 4.744557 4.920108 3.725317 4.191736 5.929005 2.655184 4.077104 2.129064 5.229565 4.973118 4.195895 2.973011 2.850451 3.726267 2.187368 4.561546 3.485849 4.153325 5.337171 5.221606 3.672950 4.300850 5.159241 3.874678 3.582786 3.152666 4.648953 3.477954 4.944315 5.750475 5.434467 4.932371 1.091649 1.759802 1.771482 0.000000 5.823311 4.863530 4.310740 4.568961 3.293668 4.997914 3.619378 5.379359 3.895205 3.557233 3.158075 2.701432 2.842570 2.468646 3.884664 1.537447 4.279286 2.490378 3.869579 5.348944 4.362703 2.762102 2.601743 4.636644 4.288489 4.734900 4.634842 5.737965 4.941156 4.869394 5.825517 4.789420 5.147340 2.476856 2.651778 3.461205 2.736813 0.000000 5.865194 4.929427 4.093084 4.918860 3.023848 4.589968 4.074563 5.848807 4.557040 2.825188 2.430988 2.246038 3.015248 2.679475 4.062365 2.196987 4.344152 2.785601 4.139153 5.437741 4.151270 3.211764 2.445298 4.786743 4.785666 5.184902 5.258040 6.109242 5.432606 4.790123 5.758382 4.466447 5.132357 3.455959 3.683964 4.350647 3.739786 1.092261 0.000000 6.741239 5.827704 5.330980 5.483976 4.372098 5.974096 4.553071 6.203696 4.684820 4.529420 4.004996 3.626476 3.903939 3.411129 4.712933 2.153763 4.879363 2.662253 4.146688 5.926912 4.986176 2.481589 2.816194 4.762893 4.493971 5.463737 5.179619 6.453151 5.746672 5.825551 6.723762 5.758042 6.169600 2.714111 2.425731 3.703773 3.106317 1.093717 1.767876 0.000000 4.988197 4.101039 3.752575 3.812741 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 8.52D+01 3.77D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 5.92D+00 2.79D-01. 129 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 8.89D-02 4.93D-02. 129 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 8.06D-04 3.13D-03. 129 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 4.90D-06 1.90D-04. 129 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.13D-08 1.37D-05. 94 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 8.67D-11 8.58D-07. 13 vectors produced by pass 7 Test12= 2.26D-14 1.00D-09 XBig12= 3.31D-13 4.67D-08. 3 vectors produced by pass 8 Test12= 2.26D-14 1.00D-09 XBig12= 1.26D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 884 with 132 vectors. Isotropic polarizability for W= 0.000000 194.11 Bohr**3. 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H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 35 H 1S 2S 3PX 3PY 3PZ 36 H 1S 2S 3PX 3PY 3PZ 37 H 1S 2S 3PX 3PY 3PZ 38 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 39 H 1S 2S 3PX 3PY 3PZ 40 H 1S 2S 3PX 3PY 3PZ 41 H 1S 2S 3PX 3PY 3PZ 42 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 43 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ|38 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|39 H 1S|2S|3PX|3PY|3PZ|40 H 1S|2S|3PX|3PY|3PZ|41 H 1S|2S|3PX|3PY|3PZ|42 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|43 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2 0.53260 0.32250 0.00731 0.00208 0.00261 1.99655 0.67904 0.74669 0.75423 0.56043 0.49113 0.24789 0.17937 0.42247 0.00292 0.00267 0.00604 0.01283 0.01055 1.99656 0.67906 0.75508 0.74253 0.55691 0.51444 0.20367 0.28151 0.42592 0.00275 0.00605 0.00286 0.01221 0.01230 1.99653 0.67886 0.75119 0.74918 0.56046 0.50525 0.22113 0.22852 0.42610 0.00290 0.00485 0.00415 0.01016 0.01310 1.99686 0.67318 0.76219 0.76376 0.54857 0.52464 0.18351 0.16069 0.39882 0.00272 0.00472 0.00463 0.01002 0.00894 0.53327 0.32059 0.00243 0.00685 0.00269 1.99661 0.67868 0.75973 0.73860 0.56996 0.48645 0.18247 0.23870 0.42708 0.00274 0.00632 0.00292 0.01096 0.01128 0.53258 0.32121 0.00436 0.00502 0.00265 0.53105 0.33197 0.00254 0.00712 0.00300 1.99619 0.51921 0.37641 0.50579 0.44530 0.12083 0.13057 0.14442 0.02143 0.04470 0.02327 0.04909 0.01355 0.02347 0.55342 0.47505 0.00319 0.00529 0.00078 0.43242 0.42859 0.00155 0.02112 0.00098 1.99686 0.67442 0.66678 0.76722 0.60071 0.42976 0.08001 0.14436 0.39657 0.00407 0.00639 0.00681 0.01850 0.01997 1.99756 0.74181 0.77958 0.95616 0.75261 0.90181 0.40935 0.62971 0.38814 0.00972 0.00881 0.00645 0.00759 0.00422 1.99751 0.65303 0.69694 0.70282 0.60531 0.50599 0.22571 0.22736 0.17219 0.01406 0.01085 0.01433 0.01275 0.00818 1.99751 0.65304 0.69171 0.68494 0.62845 0.50598 0.22361 0.21375 0.18790 0.01249 0.01098 0.01366 0.01441 0.00862 1.99695 0.65015 0.68390 0.70520 0.70787 0.57638 0.23622 0.31774 0.29483 0.00981 0.00677 0.00460 0.01109 0.00501 1.99695 0.65014 0.68397 0.70998 0.70305 0.57638 0.23937 0.33405 0.27530 0.00850 0.00751 0.00637 0.01030 0.00461 1.99690 0.64702 0.70764 0.70504 0.68831 0.58014 0.31983 0.30796 0.24380 0.01039 0.00617 0.00658 0.01221 0.00266 0.52932 0.33870 0.00278 0.00258 0.00592 0.52804 0.34074 0.00228 0.00675 0.00228 0.52933 0.33873 0.00296 0.00347 0.00485 0.52804 0.34073 0.00228 0.00671 0.00232 0.52978 0.33047 0.00664 0.00242 0.00214 0.52920 0.34778 0.00240 0.00678 0.00225 1.99657 0.65038 0.71330 0.69546 0.70553 0.59753 0.34658 0.27042 0.33643 0.00725 0.00355 0.00607 0.00900 0.00454 0.52761 0.34592 0.00315 0.00491 0.00382 0.52484 0.33856 0.00291 0.00221 0.00629 0.52501 0.33902 0.00702 0.00224 0.00245 1.99663 0.64958 0.71465 0.70254 0.69760 0.60782 0.33997 0.30513 0.31742 0.00657 0.00553 0.00539 0.01057 0.00246 0.52545 0.33762 0.00323 0.00228 0.00586 0.52356 0.33287 0.00235 0.00661 0.00271 0.52407 0.32905 0.00694 0.00222 0.00238 1.99657 0.65039 0.71355 0.68934 0.71145 0.59748 0.34721 0.26025 0.34585 0.00591 0.00404 0.00747 0.00870 0.00429 0.52484 0.33866 0.00310 0.00270 0.00562 0.52759 0.34597 0.00302 0.00368 0.00518 0.52501 0.33892 0.00699 0.00226 0.00246 1.99663 0.64959 0.71553 0.71159 0.68761 0.60775 0.34243 0.33340 0.28664 0.00698 0.00615 0.00482 0.01022 0.00236 0.52363 0.33300 0.00236 0.00715 0.00214 0.52543 0.33755 0.00343 0.00282 0.00512 0.52405 0.32898 0.00689 0.00233 0.00232 1.99733 0.92580 1.14372 1.09666 1.08680 1.01268 0.72990 0.66565 0.65781 0.00264 0.00165 0.00385 0.00143 0.00145 1.99733 0.92581 1.14272 1.13192 1.05254 1.01258 0.72944 0.69966 0.62444 0.00404 0.00245 0.00325 0.00059 0.00067 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H F F 0.132899 -0.112817 -0.191848 -0.152396 -0.043245 0.134162 -0.112500 0.134171 0.124327 0.585796 -0.037733 0.115342 0.187583 -0.593544 0.152983 0.152951 -0.206531 -0.206484 -0.234631 0.120711 0.119911 0.120666 0.119915 0.128547 0.111591 -0.342613 0.114599 0.125191 0.124261 -0.361858 0.125555 0.131897 0.135340 -0.342509 0.125089 0.114551 0.124356 -0.361695 0.131720 0.125646 0.135427 -0.327353 -0.327434 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 18 19 26 30 34 38 42 43 C C C C C B C N C C C C C C C C C F F 0.020083 -0.057686 -0.018225 -0.043245 0.011827 0.548063 0.187583 -0.478201 0.152983 0.152951 0.034091 0.034097 0.005507 0.021439 0.030934 0.021488 0.031098 -0.327353 -0.327434 -0.00000 225.367 -10.861 201.107 3.713 -7.337 155.865 210.444 -2.324 213.228 2.017 -9.129 155.042 -617.3580 -8.6883 -6.1116 -5.1759 -0.0009 -0.0004 0.0006 47.6352 67.6072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -617.3579 47.6337 67.6001 80.9615 115.1150 125.9274 145.1410 152.9583 182.9133 205.9557 265.4526 268.0203 276.9472 282.9253 296.3878 302.8137 313.5776 319.9281 340.7574 368.0557 374.2790 384.1108 414.2552 420.1465 450.9461 486.7906 494.2042 526.3226 552.3836 564.6843 577.4812 583.7481 634.6961 665.2309 688.1888 725.4974 771.6047 773.9039 787.3908 800.6226 825.2357 882.9284 896.2123 912.6806 916.1380 933.2780 949.5739 951.2305 955.4804 982.4682 986.3875 999.5820 1018.3990 1025.1026 1026.2629 1056.2678 1073.2359 1084.4553 1091.9807 1100.5208 1122.2428 1157.5956 1167.5683 1198.0868 1226.6025 1235.8464 1237.5034 1252.8448 1264.5434 1266.2823 1267.0384 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2.9219 4.0915 3.2869 1.6256 1.8992 2.2207 2.1155 3.5808 1.4940 1.4721 1.6346 1.4959 1.3107 1.3230 1.2137 1.2273 1.0803 1.0588 2.1365 1.0765 1.0996 1.0497 1.0670 1.0711 1.0982 1.0620 1.0541 1.1143 1.0631 2.3467 6.1630 6.1110 1.0209 1.0639 1.0650 1.0628 1.0375 1.0377 1.0399 1.0430 1.0972 1.1007 1.1044 1.1000 1.1008 1.1006 1.0980 1.1028 1.1029 1.1033 1.0882 1.0981 1.0896 1.0968 1.0936 0.3158 0.0086 0.0081 0.0159 0.0336 0.0608 0.0258 0.0791 0.0267 0.1236 0.0883 0.1965 0.0722 0.1024 0.0575 0.0801 0.1293 0.1427 0.1670 0.1715 0.2388 0.3167 0.2833 0.2602 0.2314 0.3468 0.4583 0.4364 0.6776 2.1351 0.6056 0.4625 0.8652 1.2967 1.0363 0.3508 1.1558 1.3850 0.5240 1.0262 1.0961 0.6900 0.9601 0.6588 0.7427 1.0211 0.7855 0.8213 1.5697 0.9987 0.7959 0.9870 0.8067 0.7886 0.9335 1.4796 1.6233 1.6835 1.1145 1.3377 1.0492 1.3445 1.5197 0.9428 2.0549 2.5001 1.3756 1.7785 2.7528 3.8654 3.1090 1.5981 1.8990 2.2374 2.1702 3.7773 1.5909 1.6670 1.9095 1.7547 1.5545 1.5934 1.4932 1.5198 1.3795 1.3843 2.8120 1.4185 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Gaussian 16 GINC-IRENE3539 ZOUBRITL TMP_F-TS1 ES64L-G16RevC.01 23-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97500639999987 AuxInfo=1/0/N:26,30,34,38,2,4,19,3,7,17,18,5,13,15,16,10,42,43,14;11;12/E:(1,2,3,4)(10,11)(14,15)(17,18);;/CRV:5.3,6.3,8.3,9.3,12.3,13.3;;/rA:43nHC3C3C3C3HC3HHBH0H0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s10;/rC:.3387,.6738,-.1006;1.3999,.4551,-.0363;2.334,1.4773,-.1639;1.8358,-.8489,.1744;3.7093,1.2299,-.0862;1.9856,2.4938,-.3285;3.1975,-1.1214,.2556;1.119,-1.6577,.2762;3.5271,-2.1397,.4196;4.6877,2.4753,-.2456;6.156,1.9902,-.1342;5.9736,1.173,-.0136;4.1335,-.0919,.1268;5.5618,-.323,.2028;6.101,-.602,1.583;6.1745,-.9956,-.9996;7.6284,-.4132,1.5334;7.6982,-.7869,-.9238;8.2997,-1.1996,.414;8.0399,-.692,2.5091;7.8439,.6539,1.393;8.161,-1.3389,-1.7484;7.9139,.2757,-1.0948;9.3761,-1.0016,.4145;8.1843,-2.2779,.5746;5.7557,-1.9886,2.1543;6.1905,-2.8118,1.5875;6.1463,-2.0519,3.1748;4.6758,-2.1375,2.2117;5.5221,.4453,2.5482;6.0215,.3447,3.516;5.6789,1.4661,2.1927;4.4503,.3019,2.7048;5.8504,-2.4924,-1.15;6.3008,-2.8547,-2.0794;6.242,-3.1046,-.3378;4.7744,-2.661,-1.2252;5.659,-.2884,-2.2637;5.8059,.7931,-2.2209;6.2101,-.6693,-3.1282;4.5962,-.4799,-2.4297;4.7281,3.3727,.7803;4.789,3.0354,-1.4848; NProcShared=64 Mem=60GB OldChk=TMP_F-TS1_DZ.chk Chk=TMP_F-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 TMP_F-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "TMP_F-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 5 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01659 0.00141 0.00190 0.00231 0.00410 0.00460 0.00616 0.00666 0.01255 0.01381 0.01742 0.01808 0.01846 0.02080 0.02276 0.02478 0.02523 0.02637 0.02640 0.02744 0.02853 0.03409 0.03846 0.03949 0.04041 0.04105 0.04428 0.04525 0.04586 0.04612 0.04633 0.04690 0.04696 0.04851 0.04865 0.05309 0.05473 0.05624 0.05842 0.06344 0.06386 0.06587 0.06876 0.07175 0.07598 0.07890 0.08475 0.09247 0.10270 0.10407 0.10551 0.11191 0.11756 0.12086 0.12266 0.12417 0.12595 0.12736 0.12890 0.13950 0.13976 0.14227 0.14303 0.14727 0.14740 0.15427 0.15505 0.15808 0.16254 0.16442 0.17461 0.18504 0.19094 0.19165 0.19417 0.19651 0.20703 0.21502 0.23945 0.24979 0.25192 0.26249 0.27073 0.27375 0.27542 0.28137 0.28477 0.29645 0.29706 0.32825 0.33415 0.33548 0.33646 0.33819 0.34248 0.34263 0.34417 0.34455 0.34479 0.34592 0.34626 0.34724 0.34990 0.35002 0.35107 0.35194 0.35420 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2.10031 2.08907 2.04137 2.06777 2.17405 2.08184 2.10544 2.09591 1.93194 2.05410 2.05431 1.68063 1.68006 1.97893 1.64061 2.09319 2.05300 2.13699 2.01383 2.01351 2.09375 1.87909 2.01406 1.89232 1.92045 1.88478 1.86942 1.87892 2.01421 1.89251 1.92035 1.88444 1.86966 1.97935 1.88906 1.89413 1.93676 1.89777 1.86281 1.97913 1.88904 1.89414 1.93686 1.89796 1.86274 1.90763 1.91717 1.93277 1.91729 1.93251 1.85602 1.98036 1.89314 1.94477 1.87454 1.89601 1.87061 1.89730 1.95805 1.95159 1.88117 1.88487 1.88826 1.89317 1.98021 1.94499 1.87467 1.87052 1.89587 1.95768 1.89716 1.95202 1.88105 1.88848 1.88484 -3.14152 -0.00022 0.00025 3.14155 3.14143 -0.00001 -0.00034 3.14141 -3.14078 0.00002 0.00111 -3.14127 -3.14144 0.00016 -0.00001 -3.14159 -3.13618 1.23932 -1.22910 0.00625 -1.90143 1.91334 -0.00021 3.14070 3.14053 -0.00175 0.00012 -3.14076 -3.14146 0.00084 -0.00647 2.13644 -2.14933 1.85970 -1.86136 -1.28259 1.27954 -2.86955 1.26146 -0.83456 0.87991 -1.27227 2.91490 2.86899 -1.26219 0.83439 -0.88036 1.27165 -2.91496 -0.90787 -3.06485 1.20298 1.30047 -0.85652 -2.87188 -2.94778 1.17842 -0.83694 1.10501 -3.09671 -1.04163 -1.02515 1.05631 3.11139 -3.06967 -0.98821 1.06687 -3.02457 -0.94587 1.17929 -0.99325 1.08545 -3.07257 1.07458 -3.12991 -1.00474 0.90881 3.06576 -1.20214 -1.29953 0.85742 2.87271 2.94868 -1.17756 0.83773 3.10160 -1.10003 1.04648 -1.05162 1.02993 -3.10674 0.99258 3.07413 -1.06254 0.94546 3.02369 -1.18003 -1.08557 0.99265 3.07212 3.12995 -1.07501 1.00446 1.00859 3.11333 -1.12497 3.13925 -1.03921 1.00569 -1.10020 1.00454 3.04943 -1.00908 -3.11374 1.12464 -3.13962 1.03890 -1.00591 1.09972 -1.00494 -3.04975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000671 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.850593e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.0842 1.388 1.389 1.3982 1.0859 1.3884 1.0843 1.5864 1.4022 1.0811 1.3953 1.563 1.3691 1.369 0.835 1.6252 1.4459 1.5066 1.5065 1.538 1.5388 1.5356 1.538 1.5388 1.5356 1.522 1.0937 1.0966 1.5219 1.0937 1.0966 1.0934 1.095 1.0884 1.0935 1.0906 1.0927 1.0914 1.0918 1.0935 1.0884 1.0906 1.0914 1.0927 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.2115 120.3287 119.4598 121.536 119.1194 119.3446 119.9662 120.3389 119.6949 116.9608 118.4741 124.5651 119.2808 120.6325 120.0867 110.695 117.6907 117.7037 96.2911 96.259 113.3843 93.9953 119.9313 117.6285 122.4401 115.3845 115.3648 119.9641 107.6638 115.3978 108.4214 110.0339 107.99 107.1093 107.6541 115.4052 108.433 110.0278 107.9705 107.1239 113.4081 108.2354 108.5254 110.9683 108.734 106.7311 113.3955 108.2342 108.5263 110.9738 108.7453 106.7276 109.2988 109.8462 110.7396 109.8526 110.7243 106.3424 113.4665 108.4692 111.4264 107.4035 108.6334 107.1782 108.7074 112.1871 111.8177 107.7835 107.9952 108.1895 108.4708 113.4573 111.4398 107.4106 107.1733 108.6254 112.1676 108.6989 111.8424 107.7766 108.201 107.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 -179.9953 -0.0125 0.0148 179.9976 179.9898 -0.0006 -0.0202 179.9894 -179.9541 0.0017 0.0631 -179.981 -179.9902 0.0094 0.0002 -180.0001 -179.7037 70.9945 -70.4351 0.3434 -108.9584 109.612 -0.0127 179.9463 179.9395 -0.1015 0.0073 -179.9497 -179.9931 0.05 -0.3586 122.4208 -123.1362 106.5596 -106.6404 -73.4825 73.3174 -164.4142 72.2746 -47.8179 50.4137 -72.8975 167.01 164.3818 -72.3174 47.8074 -50.4396 72.8612 -167.014 -52.0175 -175.6038 68.9243 74.5116 -49.0747 -164.5466 -168.8955 67.5182 -47.9537 63.3013 -177.4391 -59.6919 -58.7485 60.5112 178.2583 -175.8911 -56.6315 61.1157 -173.3007 -54.2001 67.5625 -56.9148 62.1858 -176.0516 61.5631 -179.3363 -57.5737 52.0705 175.6545 -68.878 -74.4572 49.1268 164.5943 168.9469 -67.4691 47.9984 177.7113 -63.0247 59.9614 -60.2512 59.0128 -178.0011 56.8734 176.1373 -60.8766 54.1754 173.2499 -67.606 -62.1948 56.8797 176.0238 179.3369 -61.5887 57.5555 57.79 178.3826 -64.4533 179.8678 -59.5396 57.6245 -63.0342 57.5583 174.7225 -57.8172 -178.4058 64.4352 -179.8885 59.5229 -57.636 63.0079 -57.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 9 No pseudopotential on this center. 43 9 No pseudopotential on this center. 43 43 43 1.00e+00 60 F 0.000000 1.085468 0.000000 2.151971 1.390562 0.000000 2.153096 1.391001 2.402896 0.000000 3.416191 2.436345 1.399511 2.810503 0.000000 2.465108 2.141179 1.087059 3.383639 2.151091 0.000000 3.394442 2.408653 2.770315 1.390986 2.430434 3.857341 0.000000 2.487330 2.154176 3.390877 1.085495 3.895970 4.283858 2.146614 0.000000 4.284046 3.386169 3.853195 2.141699 3.412213 4.940199 1.082903 2.460071 0.000000 4.709607 3.864498 2.557833 4.399981 1.591806 2.703397 3.925299 5.485362 4.804996 0.000000 5.964440 4.998557 3.856305 5.178686 2.562527 4.205104 4.311157 6.232626 4.926796 1.550333 0.000000 5.657613 4.629669 3.655328 4.609135 2.266147 4.212725 3.611548 5.627004 4.140886 1.844767 0.845884 0.000000 3.877995 2.792541 2.405239 2.419627 1.404425 3.392130 1.397335 3.400156 2.155697 2.652615 2.914333 2.237294 0.000000 5.326083 4.240765 3.714110 3.763018 2.434544 4.583240 2.496057 4.639512 2.736294 2.965797 2.411942 1.566708 1.448894 0.000000 6.137349 5.083304 4.643896 4.498536 3.444178 5.493130 3.234565 5.257615 3.216036 3.848542 3.109835 2.390814 2.500371 1.507804 0.000000 6.136098 5.082197 4.643570 4.497072 3.444442 5.492943 3.233252 5.255812 3.214294 3.850440 3.108673 2.390706 2.500182 1.507772 2.613423 0.000000 7.549305 6.481667 5.872462 5.965781 4.547797 6.615026 4.665580 6.745471 4.587137 4.489595 3.274962 2.765498 3.781034 2.459574 1.539793 2.978144 0.000000 7.548090 6.480596 5.871834 5.964637 4.547568 6.614418 4.664671 6.744129 4.586107 4.490536 3.273241 2.764829 3.780686 2.459340 2.978079 1.539781 2.486474 0.000000 8.194651 7.109676 6.564238 6.477786 5.217700 7.352539 5.105281 7.196573 4.864264 5.194855 3.882105 3.350097 4.320476 2.882504 2.560779 2.560566 1.523838 1.523786 0.000000 8.245253 7.203021 6.663899 6.630625 5.402116 7.406406 5.358320 7.335970 5.179450 5.371892 4.210703 3.756568 4.614665 3.405279 2.150549 3.985361 1.094977 3.451216 2.171344 0.000000 7.652389 6.603530 5.784500 6.311867 4.428823 6.377115 5.102388 7.198202 5.233171 3.995495 2.639505 2.397093 3.990776 2.752965 2.156590 3.351482 1.097697 2.732228 2.145191 1.759398 0.000000 8.243529 7.201556 6.663039 6.629144 5.401848 7.405498 5.357271 7.334193 5.178283 5.373147 4.208197 3.755632 4.614368 3.405158 3.985574 2.150586 3.451264 1.094965 2.171366 4.308148 3.733754 0.000000 7.650547 6.601836 5.783207 6.310178 4.427927 6.375838 5.100974 7.196364 5.231759 3.995941 2.636744 2.395649 3.989815 2.752157 3.350687 2.156567 2.731946 1.097696 2.145181 3.733674 2.517364 1.759376 0.000000 9.205867 8.120650 7.488064 7.545651 6.110925 8.209104 6.181863 8.284272 5.958686 5.874190 4.429601 4.060776 5.328730 3.879966 3.500160 3.500053 2.157002 2.157028 1.094494 2.503781 2.458899 2.503720 2.459191 0.000000 8.409649 7.339621 6.990910 6.519580 5.724230 7.874520 5.129105 7.098698 4.661766 5.957508 4.778385 4.140325 4.624705 3.291958 2.857501 2.856895 2.169197 2.169007 1.096292 2.505708 3.062913 2.505732 3.062817 1.753580 0.000000 6.443443 5.453791 5.394007 4.537022 4.423415 6.361641 3.301844 5.013582 2.828196 5.179512 4.607425 3.839711 3.215611 2.572997 1.538960 3.332999 2.524752 3.833036 3.181661 2.650372 3.452965 4.630241 4.510161 4.136227 2.911544 0.000000 7.017335 6.021537 6.027965 4.981236 5.029175 7.035714 3.686432 5.363886 2.984803 5.794146 5.101385 4.299914 3.709802 2.916584 2.211585 3.161012 2.797080 3.560873 2.902563 2.960283 3.844818 4.144958 4.438157 3.847182 2.299164 1.089916 0.000000 7.203155 6.254881 6.175369 5.387839 5.228992 7.088508 4.252395 5.816371 3.802411 5.858489 5.223728 4.538203 4.145213 3.487554 2.153585 4.306040 2.752442 4.561455 3.603518 2.424489 3.657559 5.367072 5.174075 4.376530 3.311422 1.094435 1.760366 0.000000 5.662206 4.744069 4.918746 3.725067 4.189655 5.927750 2.654106 4.077612 2.128599 5.226493 4.973060 4.194678 2.970725 2.848309 2.187284 3.723231 3.485832 4.559622 4.152572 3.673540 4.301010 5.335461 5.219328 5.158791 3.874188 1.091660 1.771637 1.759861 0.000000 5.825442 4.865342 4.310932 4.571412 3.292631 4.997804 3.621344 5.382489 3.897799 3.552802 3.159650 2.701080 2.842486 2.468338 1.537424 3.884375 2.490659 4.278821 3.869802 2.762980 2.601627 5.348663 4.361241 4.636771 4.289308 2.476642 3.460973 2.649173 2.738627 0.000000 6.744062 5.830063 5.331221 5.487275 4.370952 5.973857 4.555717 6.208049 4.688448 4.524181 4.006156 3.625743 3.904053 3.410908 2.153846 4.712756 2.662145 4.878866 4.146927 2.482348 2.814850 5.926716 4.984445 4.762871 4.495251 2.714606 3.702831 2.423941 3.110168 1.093708 0.000000 5.865552 4.929495 4.091689 4.919520 3.021332 4.588324 4.074925 5.850078 4.558085 2.818955 2.432454 2.245112 3.013924 2.678579 2.197123 4.061615 2.787016 4.343590 4.139900 3.214306 2.446714 5.437130 4.149722 4.787657 4.786800 3.455846 4.350725 3.682289 3.740648 1.092251 1.768043 0.000000 4.991375 4.103854 3.753621 3.816042 3.033083 4.481068 3.097363 4.564552 3.469226 3.672211 3.717436 3.235520 2.627052 2.808194 2.190988 4.287024 3.461769 4.990068 4.724384 3.729731 3.655249 6.024349 5.141372 5.586425 5.013540 2.693246 3.737848 2.938925 2.498859 1.092624 1.768778 1.768357 0.000000 6.442474 5.452983 5.394101 4.535636 4.424004 6.361901 3.300543 5.011643 2.825886 5.181533 4.606419 3.839596 3.215668 2.572878 3.332548 1.538937 3.832180 2.524751 3.180703 4.628732 4.510090 2.651002 3.453097 4.135379 2.909899 3.343898 2.776996 4.357245 3.578673 4.734428 5.463534 5.184014 4.962659 0.000000 7.205069 6.256805 6.178259 5.388767 5.231895 7.091731 4.252908 5.816548 3.801231 5.862910 5.222791 4.538441 4.146977 3.487654 4.304347 2.153672 4.558064 2.750240 3.598903 5.362507 5.171983 2.422320 3.656658 4.371646 3.305134 4.355641 3.668790 5.317388 4.644189 5.736784 6.451525 6.107999 6.023001 1.094444 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|43 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 0.27225 0.49411 0.02423 -0.03993 0.01409 0.00461 0.00573 1.10441 0.88467 0.23297 0.23796 0.16845 0.75495 0.52341 0.53222 0.43157 0.45343 0.23896 0.15885 0.36276 0.29242 0.06585 -0.06778 0.01026 0.00410 0.00439 0.01047 0.02218 0.01759 1.10443 0.88467 0.23699 0.23193 0.16739 0.75540 0.52998 0.52266 0.42802 0.46027 0.17779 0.26697 0.36394 -0.07433 -0.09394 0.01576 0.03076 0.00382 0.01052 0.00469 0.02080 0.02047 1.10441 0.88467 0.23583 0.23482 0.16823 0.75476 0.52814 0.52667 0.43055 0.46313 0.20703 0.21734 0.36009 0.20827 0.10500 0.11736 0.02056 0.00403 0.00839 0.00695 0.01685 0.02282 1.10440 0.88460 0.23641 0.23666 0.16560 0.75132 0.53715 0.53677 0.42690 0.47346 0.20374 0.17446 0.35291 -0.15837 0.28315 0.36601 0.00387 0.00406 0.00808 0.00748 0.01622 0.01748 0.27252 0.49389 0.01822 -0.06325 0.00536 0.01328 0.00584 1.10440 0.88452 0.23957 0.23068 0.17180 0.75355 0.53077 0.51724 0.43522 0.45661 0.16569 0.24898 0.37626 -0.22586 -0.06638 0.09213 0.04241 0.00390 0.01069 0.00479 0.01817 0.01934 0.27240 0.49277 0.02243 -0.05804 0.00867 0.00996 0.00582 0.27446 0.47839 0.04239 -0.02413 0.00557 0.01375 0.00644 1.13279 0.85430 0.10812 0.17455 0.15998 0.64970 0.28981 0.35546 0.31080 0.13804 0.11119 0.07827 0.11380 -0.11472 0.04874 0.01706 0.00408 0.08829 0.04979 0.08567 0.03303 0.04968 0.26515 0.56373 0.02736 -0.17876 0.00504 0.01163 0.00104 0.21766 0.38782 0.42455 0.28677 0.00304 0.03352 0.00164 1.10451 0.88454 0.20311 0.24085 0.18221 0.74987 0.48132 0.53483 0.45118 0.43303 0.04754 0.19708 0.37766 -0.04492 0.06483 -0.17915 -0.05153 0.00610 0.01043 0.01154 0.03180 0.03515 1.09541 0.89585 0.24140 0.31325 0.23040 0.83169 0.56275 0.68152 0.54770 0.79882 0.37134 0.62015 0.36545 -0.81330 -0.16494 -0.03115 -0.08531 0.00805 0.00719 0.00532 0.00622 0.00325 1.10463 0.88490 0.21196 0.21309 0.17898 0.73389 0.50999 0.51453 0.45191 0.50047 0.27124 0.27630 0.21099 -0.13062 0.00557 0.00816 0.18226 0.02223 0.01773 0.02379 0.02121 0.01413 1.10463 0.88490 0.21018 0.20657 0.18729 0.73390 0.50669 0.50331 0.46646 0.50049 0.26723 0.25260 0.23864 -0.13149 0.01540 0.00700 0.17400 0.02032 0.01788 0.02227 0.02388 0.01475 1.10432 0.88484 0.20722 0.21566 0.21662 0.73471 0.49944 0.51354 0.51352 0.48053 0.20904 0.32658 0.32250 -0.11826 0.01346 -0.04535 -0.04157 0.01502 0.01062 0.00720 0.01688 0.00814 1.10432 0.88484 0.20729 0.21768 0.21455 0.73471 0.49908 0.51576 0.51166 0.48059 0.21534 0.35160 0.29109 -0.11839 0.01891 -0.01939 -0.07365 0.01313 0.01191 0.00996 0.01551 0.00736 1.10429 0.88496 0.21646 0.21568 0.20852 0.73149 0.51088 0.51336 0.50951 0.46761 0.35494 0.30187 0.19927 0.35977 0.06571 -0.01297 -0.03499 0.01643 0.00971 0.01073 0.01793 0.00413 0.27396 0.47419 0.04352 -0.01318 0.00544 0.00516 0.01095 0.27396 0.47334 0.04441 0.01802 0.00460 0.01225 0.00444 0.27398 0.47414 0.04362 -0.01317 0.00575 0.00677 0.00904 0.27396 0.47333 0.04459 0.01864 0.00461 0.01229 0.00439 0.27324 0.48305 0.02339 -0.05058 0.01254 0.00498 0.00454 0.27418 0.48014 0.05805 0.01845 0.00485 0.01255 0.00471 1.10427 0.88477 0.21929 0.21186 0.21623 0.73655 0.51459 0.50298 0.50941 0.46705 0.34411 0.24935 0.33973 0.18378 0.00286 -0.00079 -0.03454 0.00992 0.00510 0.00882 0.01310 0.00653 0.27390 0.48205 0.06166 0.02370 0.00636 0.00955 0.00777 0.27146 0.47728 0.04095 -0.01120 0.00598 0.00467 0.01170 0.27259 0.47402 0.05374 0.00967 0.01332 0.00468 0.00521 1.10427 0.88480 0.21942 0.21437 0.21327 0.73464 0.51692 0.50745 0.50367 0.49245 0.33992 0.28274 0.31560 0.16058 -0.00357 -0.01356 -0.00821 0.00985 0.00746 0.00757 0.01518 0.00383 0.27159 0.47852 0.04114 -0.00561 0.00635 0.00479 0.01110 0.27241 0.47381 0.03920 0.00053 0.00502 0.01248 0.00557 0.27179 0.46992 0.03283 0.01477 0.01303 0.00467 0.00482 1.10427 0.88477 0.21939 0.20926 0.21874 0.73654 0.51472 0.49906 0.51326 0.46710 0.34611 0.24025 0.34680 0.18320 0.00314 -0.00350 -0.03205 0.00814 0.00562 0.01078 0.01255 0.00639 0.27146 0.47731 0.04100 -0.01124 0.00631 0.00552 0.01051 0.27391 0.48191 0.06174 0.02433 0.00612 0.00734 0.01023 0.27259 0.47400 0.05363 0.00928 0.01327 0.00469 0.00526 1.10427 0.88480 0.21976 0.21789 0.20940 0.73466 0.51748 0.51364 0.49688 0.49237 0.34421 0.31270 0.28120 0.16169 0.00054 -0.00440 -0.02155 0.01005 0.00851 0.00737 0.01445 0.00350 0.27241 0.47412 0.03893 0.00053 0.00502 0.01344 0.00458 0.27159 0.47851 0.04108 -0.00567 0.00670 0.00581 0.00972 0.27179 0.46986 0.03284 0.01479 0.01295 0.00484 0.00472 1.07783 0.91682 0.40831 0.38834 0.38422 1.07345 0.80888 0.78228 0.77852 0.89116 0.62938 0.55216 0.53004 -0.23569 0.01326 0.00656 0.02218 0.00081 0.00044 0.00158 0.00049 0.00038 1.07783 0.91682 0.40796 0.40409 0.36881 1.07346 0.80840 0.80415 0.75722 0.89112 0.62867 0.60024 0.48231 -0.23598 0.01357 0.01522 0.01330 0.00147 0.00066 0.00123 0.00017 0.00017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H F F 0.224909 -0.444100 -0.069013 -0.625894 -0.632347 0.254139 -0.014473 0.245990 0.203126 0.261576 0.304812 -0.355004 0.228021 0.508940 -0.227343 -0.226901 -0.094669 -0.093843 -0.655304 0.199951 0.168984 0.199879 0.168186 0.248842 0.147069 -0.494993 0.134991 0.199168 0.166757 -0.508659 0.192109 0.190971 0.188167 -0.494542 0.199134 0.134424 0.167278 -0.509434 0.190966 0.192249 0.188196 -0.031432 -0.030883 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.401957 -0.387190 -0.336681 -0.332153 -0.314841 0.037752 0.043831 0.044500 0.044664 0.051232 1.439881 1.496858 1.170197 1.243554 1.850635 0.153309 1.013577 0.142145 1.167685 0.130447 8.617246061890D+02 1.4372 -5.4507 0.8575 5.7019 -91.0828 -128.3914 -118.4891 -27.1766 4.8468 0.7392 21.5716 -15.7369 -5.8347 -27.1766 4.8468 0.7392 -1530.4730 -50.3584 -42.3549 -655.4008 -130.9251 9.7656 -586.6856 -13.4224 -14.6403 7.1896 -18730.3556 -2118.6825 -1323.5649 -297.8021 -177.5942 78.2563 58.3144 -278.0687 72.1017 -4069.5529 -3594.6742 -586.8694 62.9591 -98.7367 34.9090 0 -865.4083802 5.737E-9 2.58E-6 16.037981,-11.7000324,-4.3379486,-20.2051642,3.6034829,0.5496005 C01 [X(C15H24B1F2N1)] 0.5654187 -2.1444857 0.3373773 0.000000285 0.000001873 0.000000564 0.000000321 0.000001401 0.000000550 0.000000587 0.000001603 0.000001367 -0.000000211 0.000001333 0.000000156 0.000000275 0.000001556 0.000001201 0.000000836 0.000001385 0.000000986 -0.000000312 0.000000999 0.000000149 -0.000000543 0.000001469 0.000000134 -0.000000414 0.000000603 -0.000000367 -0.000004541 0.000003853 0.000010153 -0.000001979 -0.000014757 0.000005832 0.000002719 0.000009647 -0.000012104 0.000002772 0.000000346 -0.000003032 0.000000424 0.000003217 0.000003697 -0.000000907 -0.000002292 -0.000000769 -0.000000658 0.000002792 0.000000996 0.000000069 -0.000001676 -0.000000206 -0.000000441 -0.000001454 -0.000000206 -0.000000261 -0.000000950 -0.000000377 0.000000100 -0.000001222 -0.000000137 0.000000879 -0.000001135 0.000000253 -0.000000481 -0.000000791 -0.000000347 0.000000310 -0.000000806 -0.000000083 -0.000000173 -0.000001306 -0.000000433 -0.000000312 -0.000000915 -0.000000293 -0.000000228 -0.000000134 0.000000071 -0.000000399 -0.000000028 -0.000000045 -0.000000822 -0.000000635 -0.000000157 -0.000000443 -0.000000388 -0.000000436 0.000000587 -0.000000390 0.000000689 0.000000621 0.000000137 0.000000006 0.000000204 0.000001499 0.000000255 0.000000331 -0.000000006 0.000000557 -0.000001482 0.000000181 -0.000000241 -0.000001550 -0.000000142 -0.000000755 -0.000000774 -0.000000726 -0.000000579 -0.000001191 0.000000719 0.000000799 0.000000463 0.000000502 0.000000032 0.000000665 -0.000002105 0.000001442 0.000000340 0.000000441 -0.000000217 -0.000000009 -0.000000453 -0.000000441 0.000002681 -0.000006130 -0.000004046 0.000002663 0.000002882 -0.000004616 242.97500639999987 AuxInfo=1/0/N:26,30,34,38,2,4,19,3,7,17,18,5,13,15,16,10,42,43,14;11;12/E:(1,2,3,4)(10,11)(14,15)(17,18);;/CRV:5.3,6.3,8.3,9.3,12.3,13.3;;/rA:43nHC3C3C3C3HC3HHBH0H0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s10;/rC:.3401,.6509,-.098;1.4017,.4401,-.0346;2.3266,1.4671,-.1629;1.8476,-.8584,.1757;3.7018,1.2266,-.0858;1.9719,2.4802,-.3272;3.2089,-1.1199,.2555;1.1376,-1.6715,.2782;3.5437,-2.1347,.4193;4.6613,2.4798,-.2462;6.1592,2.0454,-.1439;5.9779,1.2391,-.0242;4.1397,-.0885,.1265;5.5655,-.3165,.2019;6.1019,-.6013,1.5807;6.175,-.9945,-.9974;7.629,-.4241,1.5331;7.6985,-.7976,-.9204;8.2949,-1.2149,.4162;8.0367,-.7049,2.5084;7.852,.6403,1.3924;8.1573,-1.352,-1.744;7.9218,.2625,-1.0903;9.3717,-1.0249,.4178;8.1718,-2.2911,.5764;5.7494,-1.9854,2.1531;6.1679,-2.8108,1.5802;6.1525,-2.0537,3.1673;4.67,-2.1235,2.2256;5.5329,.4462,2.5486;6.0102,.3187,3.5233;5.7276,1.4663,2.213;4.4555,.3315,2.6831;5.8439,-2.4895,-1.1499;6.3061,-2.8545,-2.0712;6.2195,-3.102,-.3323;4.7696,-2.6524,-1.242;5.6695,-.288,-2.2636;5.8536,.7874,-2.2365;6.1998,-.6956,-3.1277;4.6005,-.4471,-2.4182;4.6982,3.388,.7776;4.7566,3.0539,-1.4854; Gaussian 16 GINC-IRENE3539 ZOUBRITL TMP_F-TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97500639999987 AuxInfo=1/0/N:26,30,34,38,2,4,19,3,7,17,18,5,13,15,16,10,42,43,14;11;12/E:(1,2,3,4)(10,11)(14,15)(17,18);;/CRV:5.3,6.3,8.3,9.3,12.3,13.3;;/rA:43nHC3C3C3C3HC3HHBH0H0C3NCCCCCHHHHHHCHHHCHHHCHHHCHHHFF/rB:s1;s2;s2;s3;s3;s4;s4;s7;s5;;;s5s7;s13;s14;s14;s15;s16;s17s18;s17;s17;s18;s18;s19;s19;s15;s26;s26;s26;s15;s30;s30;s30;s16;s34;s34;s34;s16;s38;s38;s38;s10;s10;/rC:.3401,.6509,-.098;1.4017,.4401,-.0346;2.3266,1.4671,-.1629;1.8476,-.8584,.1757;3.7018,1.2266,-.0858;1.9719,2.4802,-.3272;3.2089,-1.1199,.2555;1.1376,-1.6715,.2782;3.5437,-2.1347,.4193;4.6613,2.4798,-.2462;6.1592,2.0454,-.1439;5.9779,1.2391,-.0242;4.1397,-.0885,.1265;5.5655,-.3165,.2019;6.1019,-.6013,1.5807;6.175,-.9945,-.9974;7.629,-.4241,1.5331;7.6985,-.7976,-.9204;8.295,-1.2149,.4162;8.0367,-.7049,2.5084;7.852,.6403,1.3924;8.1573,-1.352,-1.744;7.9218,.2625,-1.0903;9.3717,-1.0249,.4178;8.1718,-2.2911,.5764;5.7494,-1.9854,2.1531;6.1679,-2.8108,1.5802;6.1525,-2.0537,3.1673;4.67,-2.1235,2.2256;5.5329,.4462,2.5486;6.0102,.3187,3.5233;5.7276,1.4663,2.213;4.4555,.3315,2.6831;5.8439,-2.4895,-1.1499;6.3061,-2.8545,-2.0712;6.2195,-3.102,-.3323;4.7696,-2.6524,-1.242;5.6695,-.288,-2.2636;5.8536,.7874,-2.2365;6.1998,-.6956,-3.1277;4.6005,-.4471,-2.4182;4.6982,3.388,.7776;4.7566,3.0539,-1.4854; TMP_F-TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.0842 1.388 1.389 1.3982 1.0859 1.3884 1.0843 1.5864 1.4022 1.0811 1.3953 1.563 1.3691 1.369 0.835 1.6252 1.4459 1.5066 1.5065 1.538 1.5388 1.5356 1.538 1.5388 1.5356 1.522 1.0937 1.0966 1.5219 1.0937 1.0966 1.0934 1.095 1.0884 1.0935 1.0906 1.0927 1.0914 1.0918 1.0935 1.0884 1.0906 1.0914 1.0927 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.2115 120.3287 119.4598 121.536 119.1194 119.3446 119.9662 120.3389 119.6949 116.9608 118.4741 124.5651 119.2808 120.6325 120.0867 110.695 117.6907 117.7037 96.2911 96.259 113.3843 93.9953 119.9313 117.6285 122.4401 115.3845 115.3648 119.9641 107.6638 115.3978 108.4214 110.0339 107.99 107.1093 107.6541 115.4052 108.433 110.0278 107.9705 107.1239 113.4081 108.2354 108.5254 110.9683 108.734 106.7311 113.3955 108.2342 108.5263 110.9738 108.7453 106.7276 109.2988 109.8462 110.7396 109.8526 110.7243 106.3424 113.4665 108.4692 111.4264 107.4035 108.6334 107.1782 108.7074 112.1871 111.8177 107.7835 107.9952 108.1895 108.4708 113.4573 111.4398 107.4106 107.1733 108.6254 112.1676 108.6989 111.8424 107.7766 108.201 107.9934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 25 -179.9953 -0.0125 0.0148 179.9976 179.9898 -0.0006 -0.0202 179.9894 -179.9541 0.0017 0.0631 -179.981 -179.9902 0.0094 0.0002 179.9999 -179.7037 70.9945 -70.4351 0.3434 -108.9584 109.612 -0.0127 179.9463 179.9395 -0.1015 0.0073 -179.9497 -179.9931 0.05 -0.3586 122.4208 -123.1362 106.5596 -106.6404 -73.4825 73.3174 -164.4142 72.2746 -47.8179 50.4137 -72.8975 167.01 164.3818 -72.3174 47.8074 -50.4396 72.8612 -167.014 -52.0175 -175.6038 68.9243 74.5116 -49.0747 -164.5466 -168.8955 67.5182 -47.9537 63.3013 -177.4391 -59.6919 -58.7485 60.5112 178.2583 -175.8911 -56.6315 61.1157 -173.3007 -54.2001 67.5625 -56.9148 62.1858 -176.0516 61.5631 -179.3363 -57.5737 52.0705 175.6545 -68.878 -74.4572 49.1268 164.5943 168.9469 -67.4691 47.9984 177.7113 -63.0247 59.9614 -60.2512 59.0128 -178.0011 56.8734 176.1373 -60.8766 54.1754 173.2499 -67.606 -62.1948 56.8797 176.0238 179.3369 -61.5887 57.5555 57.79 178.3826 -64.4533 179.8678 -59.5396 57.6245 -63.0342 57.5583 174.7225 -57.8172 -178.4058 64.4352 -179.8885 59.5229 -57.636 63.0079 -57.5808 -174.7397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01530 0.00134 0.00189 0.00207 0.00394 0.00426 0.00599 0.00645 0.01240 0.01354 0.01670 0.01800 0.01837 0.01964 0.02274 0.02417 0.02493 0.02583 0.02629 0.02744 0.02891 0.03138 0.03624 0.03883 0.03969 0.03993 0.04334 0.04410 0.04500 0.04526 0.04550 0.04586 0.04594 0.04751 0.04765 0.05247 0.05301 0.05526 0.05785 0.06241 0.06296 0.06318 0.06662 0.07078 0.07492 0.07829 0.08351 0.09136 0.09799 0.09974 0.10467 0.11038 0.11616 0.11818 0.12008 0.12283 0.12328 0.12488 0.12721 0.13594 0.13667 0.13992 0.14103 0.14470 0.14491 0.15003 0.15304 0.15532 0.15967 0.16356 0.17341 0.18133 0.18528 0.19153 0.19337 0.19516 0.20452 0.21687 0.23964 0.24597 0.25014 0.25423 0.26581 0.26860 0.27184 0.27924 0.28176 0.28308 0.29468 0.30626 0.31251 0.32494 0.32997 0.33169 0.33357 0.33784 0.33805 0.33904 0.33928 0.34091 0.34173 0.34223 0.34393 0.34399 0.34580 0.34688 0.34860 0.35102 0.35306 0.35559 0.35730 0.36057 0.36223 0.36778 0.37104 0.38985 0.39790 0.42264 0.42732 0.46783 0.47945 0.50829 0.53680 R16 R12 R15 A22 A19 1 -0.74490 -0.49970 0.23684 0.16184 0.12452 A20 D21 D18 D19 D22 Angle between quadratic step and forces= 73.71 degrees. 1 2 0.00012908 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.04887 2.62292 2.62475 2.64223 2.05200 2.62374 2.04910 2.99794 2.64980 2.04290 2.63673 2.95368 2.58719 2.58709 1.57793 3.07122 2.73241 2.84697 2.84692 2.90648 2.90790 2.90183 2.90645 2.90787 2.90187 2.87617 2.06687 2.07223 2.87606 2.06685 2.07222 2.06622 2.06927 2.05681 2.06638 2.06088 2.06492 2.06238 2.06314 2.06642 2.05676 2.06086 2.06243 2.06493 2.06313 2.09809 2.10013 2.08497 2.12120 2.07903 2.08296 2.09381 2.10031 2.08907 2.04135 2.06776 2.17407 2.08184 2.10543 2.09591 1.93199 2.05409 2.05432 1.68060 1.68004 1.97893 1.64053 2.09320 2.05301 2.13698 2.01384 2.01350 2.09377 1.87909 2.01407 1.89231 1.92045 1.88478 1.86941 1.87892 2.01420 1.89251 1.92035 1.88444 1.86966 1.97935 1.88906 1.89413 1.93676 1.89777 1.86281 1.97912 1.88904 1.89414 1.93686 1.89796 1.86275 1.90762 1.91718 1.93277 1.91729 1.93250 1.85602 1.98036 1.89314 1.94476 1.87454 1.89601 1.87061 1.89730 1.95803 1.95159 1.88118 1.88487 1.88826 1.89317 1.98020 1.94499 1.87467 1.87053 1.89587 1.95769 1.89715 1.95202 1.88106 1.88846 1.88484 -3.14151 -0.00022 0.00026 3.14155 3.14141 -0.00001 -0.00035 3.14141 -3.14079 0.00003 0.00110 -3.14126 -3.14142 0.00016 0.00000 3.14159 -3.13642 1.23909 -1.22933 0.00599 -1.90168 1.91309 -0.00022 3.14066 3.14054 -0.00177 0.00013 -3.14071 -3.14147 0.00087 -0.00626 2.13665 -2.14913 1.85982 -1.86123 -1.28251 1.27963 -2.86957 1.26143 -0.83458 0.87988 -1.27230 2.91488 2.86900 -1.26218 0.83440 -0.88034 1.27167 -2.91494 -0.90788 -3.06486 1.20296 1.30047 -0.85651 -2.87188 -2.94778 1.17841 -0.83695 1.10482 -3.09690 -1.04182 -1.02535 1.05612 3.11119 -3.06988 -0.98841 1.06667 -3.02467 -0.94597 1.17919 -0.99335 1.08535 -3.07268 1.07448 -3.13001 -1.00485 0.90880 3.06575 -1.20215 -1.29952 0.85742 2.87271 2.94868 -1.17756 0.83773 3.10165 -1.09999 1.04652 -1.05158 1.02997 -3.10671 0.99263 3.07418 -1.06250 0.94554 3.02378 -1.17995 -1.08550 0.99274 3.07219 3.13002 -1.07493 1.00453 1.00863 3.11336 -1.12492 3.13929 -1.03916 1.00574 -1.10015 1.00458 3.04948 -1.00910 -3.11377 1.12461 -3.13965 1.03887 -1.00594 1.09969 -1.00497 -3.04978 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00018 0.00002 0.00007 -0.00000 0.00005 -0.00001 -0.00006 0.00001 -0.00005 -0.00011 -0.00011 -0.00010 -0.00013 -0.00014 -0.00007 -0.00008 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00016 0.00016 0.00016 0.00017 0.00017 0.00017 0.00017 0.00017 0.00017 0.00009 0.00009 0.00010 0.00010 0.00010 0.00011 0.00010 0.00010 0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00011 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 2.04887 2.62292 2.62475 2.64223 2.05200 2.62374 2.04910 2.99793 2.64981 2.04290 2.63673 2.95363 2.58717 2.58711 1.57790 3.07106 2.73241 2.84697 2.84692 2.90648 2.90789 2.90183 2.90646 2.90787 2.90187 2.87617 2.06687 2.07223 2.87606 2.06685 2.07222 2.06622 2.06927 2.05681 2.06638 2.06087 2.06492 2.06238 2.06314 2.06642 2.05677 2.06086 2.06243 2.06493 2.06313 2.09809 2.10013 2.08497 2.12120 2.07903 2.08295 2.09381 2.10031 2.08907 2.04136 2.06777 2.17406 2.08183 2.10544 2.09591 1.93194 2.05410 2.05431 1.68061 1.68005 1.97894 1.64059 2.09319 2.05301 2.13699 2.01383 2.01352 2.09375 1.87909 2.01406 1.89232 1.92045 1.88478 1.86942 1.87892 2.01421 1.89251 1.92035 1.88444 1.86967 1.97935 1.88906 1.89413 1.93676 1.89777 1.86281 1.97913 1.88904 1.89414 1.93686 1.89796 1.86274 1.90763 1.91717 1.93277 1.91729 1.93251 1.85602 1.98035 1.89315 1.94477 1.87454 1.89601 1.87061 1.89730 1.95805 1.95159 1.88117 1.88487 1.88826 1.89317 1.98021 1.94499 1.87467 1.87052 1.89587 1.95768 1.89716 1.95202 1.88105 1.88847 1.88484 -3.14151 -0.00022 0.00025 3.14155 3.14143 -0.00001 -0.00034 3.14141 -3.14079 0.00002 0.00110 -3.14128 -3.14145 0.00015 -0.00001 3.14159 -3.13625 1.23927 -1.22916 0.00619 -1.90148 1.91327 -0.00020 3.14073 3.14054 -0.00172 0.00012 -3.14078 -3.14146 0.00083 -0.00637 2.13653 -2.14923 1.85969 -1.86136 -1.28258 1.27955 -2.86954 1.26147 -0.83455 0.87991 -1.27226 2.91490 2.86898 -1.26220 0.83438 -0.88037 1.27164 -2.91496 -0.90787 -3.06485 1.20298 1.30046 -0.85652 -2.87188 -2.94779 1.17842 -0.83694 1.10498 -3.09674 -1.04166 -1.02518 1.05629 3.11137 -3.06970 -0.98824 1.06684 -3.02457 -0.94588 1.17929 -0.99325 1.08545 -3.07257 1.07458 -3.12991 -1.00475 0.90881 3.06575 -1.20215 -1.29953 0.85741 2.87270 2.94867 -1.17757 0.83772 3.10152 -1.10012 1.04640 -1.05170 1.02985 -3.10682 0.99250 3.07405 -1.06262 0.94542 3.02365 -1.18007 -1.08561 0.99261 3.07208 3.12991 -1.07505 1.00442 1.00859 3.11332 -1.12497 3.13924 -1.03921 1.00568 -1.10020 1.00453 3.04943 -1.00907 -3.11374 1.12465 -3.13961 1.03890 -1.00590 1.09973 -1.00494 -3.04974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000558 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.381063e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 4 4 5 5 7 7 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 26 26 26 30 30 30 34 34 34 38 38 38 2 3 4 5 6 7 8 10 13 9 13 11 42 43 12 14 14 15 16 17 26 30 18 34 38 19 20 21 19 22 23 24 25 27 28 29 31 32 33 35 36 37 39 40 41 1.0842 1.388 1.389 1.3982 1.0859 1.3884 1.0843 1.5864 1.4022 1.0811 1.3953 1.563 1.3691 1.369 0.835 1.6252 1.4459 1.5066 1.5065 1.538 1.5388 1.5356 1.538 1.5388 1.5356 1.522 1.0937 1.0966 1.5219 1.0937 1.0966 1.0934 1.095 1.0884 1.0935 1.0906 1.0927 1.0914 1.0918 1.0935 1.0884 1.0906 1.0914 1.0927 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 1 1 3 2 2 5 2 2 7 3 3 10 4 4 9 5 5 5 11 11 42 10 5 5 7 13 13 15 14 14 14 17 17 26 14 14 14 18 18 34 15 15 15 19 19 20 16 16 16 19 19 22 17 17 17 18 18 24 15 15 15 27 27 28 15 15 15 31 31 32 16 16 16 35 35 36 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 26 26 26 26 26 26 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 3 4 4 5 6 6 7 8 8 10 13 13 9 13 13 11 42 43 42 43 43 12 7 14 14 15 16 16 17 26 30 26 30 30 18 34 38 34 38 38 19 20 21 20 21 21 19 22 23 22 23 23 18 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 120.2115 120.3287 119.4598 121.536 119.1194 119.3446 119.9662 120.3389 119.6949 116.9608 118.4741 124.5651 119.2808 120.6325 120.0867 110.695 117.6907 117.7037 96.2911 96.259 113.3843 93.9953 119.9313 117.6285 122.4401 115.3845 115.3648 119.9641 107.6638 115.3978 108.4214 110.0339 107.99 107.1093 107.6541 115.4052 108.433 110.0278 107.9705 107.1239 113.4081 108.2354 108.5254 110.9683 108.734 106.7311 113.3955 108.2342 108.5263 110.9738 108.7453 106.7276 109.2988 109.8462 110.7396 109.8526 110.7243 106.3424 113.4665 108.4692 111.4264 107.4035 108.6334 107.1782 108.7074 112.1871 111.8177 107.7835 107.9952 108.1895 108.4708 113.4573 111.4398 107.4106 107.1733 108.6254 112.1676 108.6989 111.8424 107.7766 108.201 107.9934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 3 13 13 13 3 3 10 10 4 4 9 9 5 42 43 5 5 7 7 13 13 13 16 16 16 13 13 13 15 15 15 14 14 14 26 26 26 30 30 30 14 14 14 17 17 17 30 30 30 14 14 14 17 17 17 26 26 26 14 14 14 34 34 34 38 38 38 14 14 14 18 18 18 38 38 38 14 14 14 18 18 18 34 34 34 15 15 15 20 20 20 21 21 21 16 16 16 22 22 22 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 18 18 18 18 18 18 18 18 18 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 38 38 38 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 10 13 10 13 9 13 9 13 11 42 43 11 42 43 7 14 7 14 5 14 5 14 12 12 12 15 16 15 16 17 26 30 17 26 30 18 34 38 18 34 38 19 20 21 19 20 21 19 20 21 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 19 22 23 19 22 23 19 22 23 35 36 37 35 36 37 35 36 37 39 40 41 39 40 41 39 40 41 18 24 25 18 24 25 18 24 25 17 24 25 17 24 25 17 24 -179.9953 -0.0125 0.0148 179.9976 179.9898 -0.0006 -0.0202 179.9894 -179.9541 0.0017 0.0631 -179.981 -179.9902 0.0094 0.0002 179.9999 -179.7037 70.9945 -70.4351 0.3434 -108.9584 109.612 -0.0127 179.9463 179.9395 -0.1015 0.0073 -179.9497 -179.9931 0.05 -0.3586 122.4208 -123.1362 106.5596 -106.6404 -73.4825 73.3174 -164.4142 72.2746 -47.8179 50.4137 -72.8975 167.01 164.3818 -72.3174 47.8074 -50.4396 72.8612 -167.014 -52.0175 -175.6038 68.9243 74.5116 -49.0747 -164.5466 -168.8955 67.5182 -47.9537 63.3013 -177.4391 -59.6919 -58.7485 60.5112 178.2583 -175.8911 -56.6315 61.1157 -173.3007 -54.2001 67.5625 -56.9148 62.1858 -176.0516 61.5631 -179.3363 -57.5737 52.0705 175.6545 -68.878 -74.4572 49.1268 164.5943 168.9469 -67.4691 47.9984 177.7113 -63.0247 59.9614 -60.2512 59.0128 -178.0011 56.8734 176.1373 -60.8766 54.1754 173.2499 -67.606 -62.1948 56.8797 176.0238 179.3369 -61.5887 57.5555 57.79 178.3826 -64.4533 179.8678 -59.5396 57.6245 -63.0342 57.5583 174.7225 -57.8172 -178.4058 64.4352 -179.8885 59.5229 -57.636 63.0079 -57.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.084213 0.000000 2.148610 1.387991 0.000000 2.150718 1.388957 2.398335 0.000000 3.410679 2.431382 1.398209 2.802465 0.000000 2.462005 2.138343 1.085869 3.378521 2.149928 0.000000 3.389754 2.404872 2.765098 1.388423 2.421879 3.850942 0.000000 2.484155 2.150928 3.385122 1.084338 3.886772 4.277714 2.143624 0.000000 4.276635 3.379816 3.846114 2.136494 3.402683 4.931934 1.081054 2.454317 0.000000 4.694586 3.850930 2.546200 4.386165 1.586440 2.690535 3.913958 5.470370 4.794319 0.000000 5.984008 5.022172 3.876009 5.208062 2.590830 4.213756 4.345444 6.261808 4.962976 1.563022 0.000000 5.668862 4.645395 3.661009 4.636686 2.276926 4.204709 3.648387 5.656156 4.183876 1.822673 0.835003 0.000000 3.877341 2.793139 2.406380 2.418420 1.402215 3.391571 1.395297 3.397308 2.151250 2.647100 2.950412 2.272511 0.000000 5.322658 4.238562 3.715480 3.757262 2.436671 4.584234 2.490381 4.631253 2.727780 2.972909 2.459828 1.625218 1.445927 0.000000 6.130590 5.077897 4.644442 4.487645 3.446526 5.494701 3.224095 5.242782 3.200770 3.860847 3.159451 2.445047 2.495613 1.506551 0.000000 6.128847 5.076372 4.643943 4.485681 3.446909 5.494408 3.222365 5.240383 3.198623 3.863533 3.157495 2.444390 2.495321 1.506526 2.608928 0.000000 7.546096 6.479417 5.879444 5.954420 4.557196 6.625512 4.653361 6.728253 4.566905 4.517314 3.327295 2.813857 3.777103 2.457935 1.538041 2.973686 0.000000 7.544533 6.478069 5.878728 5.952945 4.557098 6.624863 4.652204 6.726491 4.565623 4.518946 3.324914 2.812787 3.776730 2.457753 2.973685 1.538028 2.482727 0.000000 8.186884 7.103418 6.568824 6.461644 5.225877 7.361163 5.089497 7.173256 4.839496 5.224351 3.937627 3.403706 4.314982 2.881463 2.557740 2.557500 1.522001 1.521948 0.000000 8.238222 7.197213 6.667678 6.615813 5.408450 7.413921 5.343715 7.314759 5.157101 5.396669 4.257205 3.798989 4.608703 3.402520 2.148174 3.979965 1.093742 3.446655 2.168911 0.000000 7.658322 6.609252 5.799342 6.307064 4.444398 6.396661 5.094068 7.188169 5.216261 4.031104 2.683278 2.424411 3.989373 2.749677 2.154015 3.346018 1.096575 2.727625 2.142671 1.757640 0.000000 8.235846 7.195215 6.666619 6.613684 5.408324 7.412909 5.342157 7.312162 5.155386 5.398942 4.253835 3.797536 4.608277 3.402385 3.980170 2.148137 3.446696 1.093728 2.168922 4.303057 3.728185 0.000000 7.656245 6.607399 5.798082 6.305173 4.443776 6.395460 5.092544 7.186040 5.214736 4.032468 2.679861 2.422678 3.988527 2.749077 3.345501 2.154015 2.727556 1.096574 2.142769 3.728259 2.512268 1.757587 0.000000 9.200215 8.116102 7.495357 7.529810 6.121300 8.221738 6.165697 8.260667 5.932771 5.908678 4.479116 4.103567 5.323140 3.877559 3.496174 3.496054 2.154521 2.154555 1.093399 2.501051 2.456035 2.501069 2.456400 0.000000 8.393164 7.325719 6.988310 6.496766 5.726546 7.875250 5.109318 7.067735 4.633426 5.980184 4.834751 4.199612 4.616478 3.291178 2.854587 2.853933 2.167003 2.166765 1.095012 2.503410 3.059655 2.503278 3.059597 1.751670 0.000000 6.424801 5.437949 5.385075 4.517087 4.418412 6.353148 3.287023 4.988297 2.809617 5.184534 4.657433 3.897570 3.208903 2.574139 1.538792 3.330034 2.520916 3.828362 3.176560 2.645254 3.448793 4.624623 4.504724 4.129782 2.906484 0.000000 6.983025 5.990990 6.007819 4.944590 5.015734 7.016999 3.656480 5.319534 2.948147 5.796254 5.153175 4.360326 3.692976 2.912707 2.210524 3.153278 2.798821 3.556489 2.902783 2.964532 3.844694 4.139618 4.433170 3.847736 2.300725 1.088415 0.000000 7.194509 6.248270 6.174429 5.376823 5.229625 7.088347 4.244498 5.800247 3.790044 5.867638 5.269432 4.589082 4.142529 3.486530 2.151672 4.297384 2.739784 4.547222 3.586433 2.409045 3.646459 5.350983 5.159741 4.356794 3.293477 1.093483 1.758495 0.000000 5.643062 4.728822 4.907972 3.710541 4.183622 5.915191 2.650169 4.058939 2.128759 5.224949 5.021083 4.251982 2.971323 2.856919 2.187076 3.731928 3.481777 4.563595 4.152033 3.664203 4.296239 5.339838 5.221307 5.155639 3.874307 1.090568 1.769887 1.757683 0.000000 5.831894 4.872271 4.321380 4.573150 3.301772 5.008719 3.621072 5.381311 3.892584 3.564588 3.193608 2.728823 2.844965 2.467752 1.535580 3.881044 2.486454 4.274461 3.864707 2.756058 2.598669 5.343039 4.356953 4.630480 4.283336 2.473098 3.456785 2.648880 2.729871 0.000000 6.735995 5.823294 5.336204 5.469795 4.379258 5.983751 4.538214 6.183394 4.662379 4.549600 4.056024 3.665104 3.899098 3.410625 2.151364 4.710421 2.670733 4.882848 4.150420 2.486826 2.834835 5.928350 4.994259 4.769556 4.490869 2.693370 3.687023 2.403218 3.073161 1.092709 0.000000 5.918620 4.981701 4.148641 4.960716 3.073342 4.645986 4.106588 5.887068 4.577551 2.865659 2.465066 2.262665 3.048354 2.692426 2.194269 4.069720 2.766090 4.339118 4.124217 3.183322 2.422617 5.431804 4.144427 4.765362 4.771924 3.452305 4.346024 3.671772 3.742317 1.091365 1.764524 0.000000 4.977250 4.089391 3.731144 3.808408 3.006008 4.454978 3.090967 4.561212 3.469658 3.638502 3.719133 3.235961 2.610128 2.794344 2.190004 4.273345 3.458959 4.977650 4.719306 3.732214 3.646605 6.011406 5.124381 5.580368 5.012722 2.706122 3.744686 2.967069 2.506428 1.091767 1.767224 1.768310 0.000000 6.423423 5.436841 5.385153 4.515296 4.419288 6.353443 3.285457 4.985786 2.807004 5.187424 4.655806 3.897116 3.209075 2.574213 3.329823 1.538781 3.827604 2.520803 3.175601 4.623359 4.504537 2.645480 3.448810 4.128898 2.904826 3.342583 2.767941 4.350075 3.592428 4.732225 5.454497 5.193327 4.957558 0.000000 7.195410 6.249364 6.176860 5.376868 5.232523 7.091158 4.244405 5.799340 3.788353 5.872906 5.267365 4.588631 4.144120 3.486681 4.295946 2.151695 4.544035 2.737523 3.582045 5.346827 5.157524 2.406572 3.645279 4.352118 3.287554 4.348636 3.654335 5.301640 4.655494 5.730247 6.438558 6.112173 6.014901 1.093501 0.000000 6.979015 5.987161 6.004980 4.940166 5.013610 7.014433 3.652161 5.314632 2.942945 5.795890 5.151185 4.358744 3.690182 2.910658 3.150717 2.210386 3.554926 2.800575 2.903196 4.137322 4.432184 2.968208 3.846003 3.848786 2.300954 2.765022 1.935272 3.653888 3.146639 4.621826 5.158536 5.252622 4.898321 1.088393 1.758573 0.000000 5.642756 4.729032 4.909451 3.710267 4.186142 5.916655 2.650826 4.057636 2.128558 5.229094 5.020614 4.252915 2.973755 2.859191 3.734979 2.187226 4.565428 3.481721 4.152639 5.341562 5.223372 3.663314 4.296078 5.155936 3.874546 3.596134 3.153641 4.659752 3.509121 4.955132 5.751063 5.460671 4.940566 1.090560 1.757636 1.769774 0.000000 5.828674 4.869516 4.320653 4.569705 3.302824 5.008406 3.618341 5.377055 3.889358 3.570356 3.190305 2.728026 2.844727 2.467931 3.881218 1.535603 4.274753 2.486156 3.864431 5.343199 4.357947 2.755241 2.598620 4.630318 4.282488 4.732394 4.624727 5.731180 4.951842 4.869868 5.828570 4.808467 5.131076 2.473341 2.651233 3.457021 2.728362 0.000000 5.915276 4.978778 4.147482 4.957371 3.073885 4.645245 4.103954 5.883094 4.574667 2.871841 2.460744 2.261358 3.047680 2.692186 4.069544 2.194069 4.339352 2.765527 4.123895 5.432066 4.145401 3.182223 2.422187 4.765203 4.771141 5.193144 5.254852 6.112541 5.457512 4.808026 5.780949 4.502817 5.134754 3.452376 3.673594 4.345945 3.741198 1.091392 0.000000 6.732635 5.820545 5.335641 5.466316 4.380426 5.983589 4.535586 6.178871 4.659065 4.555622 4.051921 3.663858 3.898992 3.410643 4.710323 2.151281 4.882544 2.669942 4.149486 5.927858 4.994533 2.485356 2.834432 4.768631 4.489342 5.454691 5.161329 6.440020 5.747728 5.828311 6.730510 5.781008 6.153309 2.693765 2.405822 3.688491 3.070900 1.092716 1.764475 0.000000 4.973913 4.086660 3.731114 3.804704 3.008200 4.455408 3.088315 4.556431 3.466376 3.645349 3.716863 3.236029 2.610787 2.795272 4.274238 2.190326 4.978479 3.458892 4.719362 6.012091 5.125971 3.731508 3.646669 5.580452 5.012171 4.958178 4.902138 6.015644 4.937562 5.131950 6.154250 5.136131 5.162455 2.706650 2.970620 3.744375 2.505030 1.091761 1.768456 1.767205 0.000000 5.220242 4.496237 3.193546 5.149757 2.531758 3.078492 4.776166 6.206935 5.653434 1.369082 2.187786 2.626485 3.580775 3.848037 4.304619 4.953626 4.867506 5.422600 5.852756 5.558194 4.227848 6.386857 4.863192 6.437810 6.660285 5.645432 6.421024 6.118687 5.698571 3.533726 4.322091 2.610168 3.610005 6.290700 7.047703 6.757712 6.369532 4.868864 4.145297 5.846591 4.993140 0.000000 5.215829 4.493553 3.189362 5.150505 2.531887 3.070060 4.779793 6.207815 5.658613 1.369030 2.187204 2.630516 3.585108 3.854988 4.956864 4.317310 5.427508 4.879280 5.861588 6.390429 4.867051 5.571592 4.238688 6.446493 6.669556 6.294356 6.766376 7.048672 6.370521 4.865763 5.842863 4.140211 4.987856 5.658913 6.136141 6.431483 5.711477 3.550616 2.627604 4.340324 3.626510 2.288329 0.000000 0.5037816 0.3296773 0.2973071 1 -865.408380211 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.68D-14 1.00D-09 XBig12= 9.38D+01 3.12D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.68D-14 1.00D-09 XBig12= 8.86D+00 3.71D-01. 129 vectors produced by pass 2 Test12= 3.68D-14 1.00D-09 XBig12= 1.85D-01 6.85D-02. 129 vectors produced by pass 3 Test12= 3.68D-14 1.00D-09 XBig12= 1.54D-03 6.48D-03. 129 vectors produced by pass 4 Test12= 3.68D-14 1.00D-09 XBig12= 1.30D-05 5.09D-04. 129 vectors produced by pass 5 Test12= 3.68D-14 1.00D-09 XBig12= 9.23D-08 2.97D-05. 129 vectors produced by pass 6 Test12= 3.68D-14 1.00D-09 XBig12= 6.94D-10 2.24D-06. 36 vectors produced by pass 7 Test12= 3.68D-14 1.00D-09 XBig12= 4.68D-12 1.53D-07. 3 vectors produced by pass 8 Test12= 3.68D-14 1.00D-09 XBig12= 2.71D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 942 with 132 vectors. Isotropic polarizability for W= 0.000000 218.87 Bohr**3. 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0.75722 0.89112 0.62867 0.60024 0.48231 -0.23598 0.01357 0.01522 0.01330 0.00147 0.00066 0.00123 0.00017 0.00017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 H C C C C H C H H B H H C N C C C C C H H H H H H C H H H C H H H C H H H C H H H F F 0.224909 -0.444100 -0.069013 -0.625894 -0.632347 0.254139 -0.014473 0.245990 0.203126 0.261576 0.304812 -0.355004 0.228021 0.508941 -0.227343 -0.226901 -0.094669 -0.093843 -0.655304 0.199951 0.168984 0.199879 0.168186 0.248842 0.147069 -0.494994 0.134991 0.199168 0.166757 -0.508659 0.192109 0.190971 0.188167 -0.494542 0.199134 0.134424 0.167278 -0.509434 0.190966 0.192249 0.188196 -0.031432 -0.030883 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 10 13 14 15 16 17 18 19 26 30 34 38 42 43 C C C C C B C N C C C C C C C C C F F -0.219191 0.185126 -0.379904 -0.632347 0.188653 0.566388 0.228021 0.153937 -0.227343 -0.226901 0.274266 0.274221 -0.259393 0.005923 0.062589 0.006294 0.061977 -0.031432 -0.030883 -0.00000 245.885 -10.708 223.199 3.409 -5.837 187.518 225.650 -2.092 228.665 1.610 -7.169 183.011 -563.0119 -9.4199 -8.0973 -5.6534 -0.0003 0.0004 0.0006 44.0487 62.7141 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -563.0118 43.9394 62.7101 77.7975 114.6017 120.0916 138.1962 150.9549 178.9942 204.5343 264.3486 266.4826 272.8907 281.7568 291.8218 299.8107 310.3913 318.7070 339.7216 365.3802 373.9426 381.7208 411.6135 417.7968 450.3899 484.4351 492.6794 525.2281 547.8797 555.6810 577.2412 581.9699 626.5024 660.0233 681.2092 706.0495 753.5086 770.2065 785.8549 796.3982 824.3671 865.6700 879.8950 895.7284 912.4902 928.6467 942.6477 944.6224 948.8736 977.5860 989.9209 996.0171 1016.5669 1020.9644 1028.1862 1047.5051 1056.0716 1074.2694 1089.0231 1090.0320 1113.0597 1143.8962 1146.0639 1167.9223 1190.3583 1193.7278 1217.7191 1227.3879 1243.7332 1248.8290 1258.6632 1271.0814 1292.0222 1298.4635 1310.2322 1320.3628 1337.4559 1378.6586 1398.2870 1400.5397 1405.6450 1414.7147 1416.6093 1431.3650 1437.3360 1478.7568 1482.7186 1484.0321 1487.3975 1493.9389 1498.7219 1501.2726 1509.0824 1510.3805 1514.0226 1523.0935 1526.3798 1530.8246 1641.5310 1671.9959 2999.2581 3039.1901 3040.2574 3053.1920 3057.2848 3057.9157 3063.9237 3068.4275 3093.4750 3093.8492 3101.0737 3130.3027 3131.8074 3135.5761 3138.0806 3148.0836 3148.5647 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