Gaussian 16 GINC-IRENE3363 ZOUBRITL QHBbicyclo-TS1 init DZ ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 184.94879999999995 0 1 AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.6964,-.2104,-.1601;-.2393,-1.68,.54;.3828,-2.5223,.7915;-1.5971,-1.4755,.5807;.2954,-.5158,.0797;-.6329,.3891,-.1662;-1.7532,-.201,.1385;-3.0487,-.2664,.2758;-3.7729,-.9074,.5656;2.079,-.8404,-.9629;1.7625,.8358,-.4484;2.2676,-.3796,.7522;-3.0532,-2.0863,.91;-3.9646,-2.817,-.1374;-3.7261,-2.0259,2.3308;-5.2779,-2.0029,-.259;-3.5079,-2.8619,-1.1305;-4.1539,-4.273,.36;-5.0398,-1.2155,2.187;-3.1121,-1.5181,3.0844;-3.9205,-3.4887,2.8077;-5.984,-1.689,1.0701;-5.9749,-2.5263,-.9251;-5.0362,-1.0562,-.7588;-3.1885,-4.7858,.2621;-4.8457,-4.8024,-.3067;-4.6395,-4.4137,1.8119;-5.5787,-1.2144,3.1427;-4.7663,-.1702,1.9923;-2.9265,-3.9059,3.0154;-4.4578,-3.4959,3.7641;-6.736,-.9123,.8946;-6.5429,-2.5633,1.4072;-5.7154,-4.2397,1.8595;-4.4971,-5.4513,2.1323; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBbicyclo-TS1.log NProcShared=64 Mem=60GB Chk=QHBbicyclo-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 QHBbicyclo-TS1 init DZ Add virtual bond connecting atoms H9 and H8 Dist= 1.91D+00. The following ModRedundant input section has been read: B 7 8 F B 8 9 F B 9 13 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 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4539 1.0899 1.0873 1.0895 1.0768 1.3737 1.3613 1.358 1.613 1.3195 1.3024 1.3044 1.0096 1.4235 1.569 1.5733 1.5499 1.094 1.5503 1.5502 1.0967 1.5507 1.5374 1.097 1.0975 1.0975 1.097 1.5374 1.5373 1.0971 1.0979 1.5376 1.0979 1.0971 1.0952 1.091 1.0909 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|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 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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.7782 107.721 109.5436 109.846 110.0608 109.8551 132.8841 121.4012 105.7144 104.1083 147.3422 108.5473 127.8704 120.2096 111.9167 104.5225 113.7381 103.4467 95.3611 124.3626 123.7823 86.0084 88.3086 111.8542 107.458 112.4975 107.1053 107.7023 114.5196 107.6782 107.3839 113.502 107.1654 107.2248 114.5461 107.1965 115.3771 109.5993 107.5872 109.3008 108.5854 105.9612 107.6247 109.5877 115.3109 105.9661 108.6193 109.3087 115.2672 109.6341 107.6461 109.3572 108.5052 106.0126 115.2759 107.6454 109.6133 108.5006 109.3675 106.0196 114.1367 108.7563 109.8017 108.6473 109.6935 105.4299 114.1327 109.7572 108.7753 109.6926 108.6495 105.4619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 22 28 29 22 28 29 22 28 29 27 30 31 27 30 31 27 30 31 19 32 33 19 32 33 19 32 33 21 34 35 21 34 35 21 34 35 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 35 64.9011 -114.3895 -175.5181 5.1914 -56.0597 124.6497 179.8123 -0.8576 0.0178 179.3479 0.807 -179.8538 -179.3693 -0.0302 -0.0006 -179.6193 179.9097 -91.2668 88.3561 -0.7756 88.0479 -92.3292 179.4256 0.0292 -0.0173 0.5731 -123.603 124.3496 -118.9088 -0.5325 117.5896 -25.1391 93.2373 -148.6406 61.4289 179.8052 -62.0727 118.7841 0.4571 -117.6905 23.4647 -94.8623 146.9902 -61.5513 -179.8783 61.9741 -51.7152 -175.5793 69.6444 -173.144 62.9919 -51.7844 67.1234 -56.7407 -171.517 -69.2354 175.9684 52.1523 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 51.8816 175.7672 -69.3461 174.195 -61.9195 52.9672 -66.9973 56.8882 171.7749 -51.8339 69.3933 -175.7229 67.168 -171.6048 -56.7211 -174.0083 -52.7812 62.1026 44.2193 165.6982 -79.4101 168.24 -70.2811 44.6107 -76.5997 44.8792 159.771 -44.426 79.1646 -165.919 76.4225 -159.9869 -45.0705 -168.3887 -44.7981 70.1183 -44.3353 -165.8744 79.3524 -168.3665 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2748 -79.3507 165.8372 -76.4879 159.8866 45.0746 168.2931 44.6676 -70.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00387 0.00409 0.00467 0.00524 0.00629 0.00911 0.01003 0.01667 0.01966 0.02076 0.02138 0.02375 0.03393 0.03439 0.03796 0.03858 0.04034 0.04147 0.04324 0.04469 0.04582 0.04674 0.04683 0.04810 0.04879 0.04959 0.05022 0.05173 0.05325 0.05653 0.06648 0.07116 0.07226 0.07620 0.07878 0.08176 0.08442 0.08648 0.08651 0.08747 0.08765 0.08794 0.08850 0.09535 0.10077 0.12117 0.12521 0.13346 0.15398 0.15997 0.16049 0.16071 0.16132 0.17537 0.19620 0.20385 0.21824 0.23162 0.24151 0.24420 0.24952 0.25713 0.26294 0.26525 0.27952 0.28128 0.28371 0.28559 0.31074 0.33878 0.33929 0.33942 0.33968 0.34007 0.34011 0.34026 0.34086 0.34211 0.34258 0.34368 0.34480 0.34703 0.34816 0.34861 0.35135 0.35569 0.36045 0.36577 0.38648 0.40145 0.48361 0.51549 0.58256 0.64614 0.66608 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 1000.00000 1000.00000 1000.00000 1000.00000 -1.17182586e-08 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 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 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 2.74664 2.06153 2.05653 2.06124 2.03734 2.60015 2.57574 2.56879 3.03535 2.50128 2.46537 2.46503 1.90788 2.69009 3.03442 3.03444 2.91268 2.07668 2.92332 2.91289 2.07669 2.92330 2.90970 2.07768 2.07668 2.07869 2.07709 2.91143 2.90967 2.07767 2.07668 2.91135 2.07876 2.07710 2.07312 2.06628 2.06521 2.07352 1.91649 1.87892 1.91426 1.91753 1.91850 1.91775 2.31776 2.12077 1.84466 1.81567 2.57480 1.89272 2.23401 2.09333 1.95583 1.81887 1.98975 1.80593 1.66886 2.06254 2.06293 1.86768 1.86701 1.89913 1.91465 1.95590 1.85366 1.87399 2.00126 1.86570 1.91452 1.95598 1.85368 1.87386 2.00132 1.86581 2.01360 1.93042 1.87265 1.89782 1.89054 1.85147 1.87720 1.92822 2.01158 1.84725 1.89272 1.89939 2.01368 1.93036 1.87267 1.89785 1.89048 1.85145 2.01149 1.87719 1.92824 1.89277 1.89949 1.84719 1.99789 1.89903 1.91208 1.89913 1.91200 1.83670 1.99873 1.91004 1.90028 1.90997 1.90030 1.83758 1.08907 -2.04735 -3.10701 0.03975 -1.02091 2.12585 -3.14094 0.00067 0.00028 -3.14129 0.00412 3.14088 -3.13715 -0.00040 -0.00009 3.14149 -3.13994 -1.17268 1.17665 0.00168 1.96894 -1.96492 3.13753 0.00034 -0.00015 -0.00185 -2.12682 2.12334 -2.83424 -0.75440 1.27692 -0.97965 1.10019 3.13151 1.03199 3.11183 -1.14003 2.83454 0.75490 -1.27660 0.98019 -1.09945 -3.13095 -1.03188 -3.11152 1.14016 -0.90673 -3.06961 1.20158 -3.03625 1.08405 -0.92794 1.17690 -0.98599 -2.99798 -1.17153 3.10328 0.94163 2.99427 0.98590 -1.17575 0.91957 -1.08880 3.03273 0.90667 3.06961 -1.20163 3.03612 -1.08411 0.92783 -1.17694 0.98601 2.99795 -0.94181 1.17134 -3.10353 1.17546 -2.99457 -0.98625 -3.03307 -0.91992 1.08839 0.76360 2.89212 -1.39172 2.94350 -1.21116 0.78818 -1.33496 0.79356 2.79291 -0.76618 1.38548 -2.89773 1.33853 -2.79299 -0.79302 -2.94293 -0.79127 1.20870 -0.76360 -2.89207 1.39175 -2.94351 1.21120 -0.78816 1.33499 -0.79348 -2.79284 0.76625 -1.38545 2.89779 -1.33843 2.79306 0.79312 2.94303 0.79133 -1.20861 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0.00007 0.00011 0.00003 -0.00003 0.00002 0.00005 -0.00000 0.00004 -0.00005 0.00001 -0.00004 0.00000 0.00006 0.00002 -0.00004 0.00002 -0.00002 -0.00003 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 -0.00003 -0.00005 -0.00005 0.00005 0.00004 0.00003 0.00008 0.00007 0.00006 0.00010 0.00010 0.00008 -0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 -0.00005 -0.00008 -0.00005 -0.00006 -0.00009 -0.00007 -0.00007 -0.00010 -0.00007 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00009 -0.00009 -0.00008 -0.00010 -0.00010 -0.00008 -0.00011 -0.00011 -0.00010 0.00002 0.00004 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00010 0.00010 0.00008 0.00011 0.00011 0.00009 0.00012 0.00011 0.00009 2.74664 2.06153 2.05653 2.06124 2.03733 2.60016 2.57573 2.56874 3.03538 2.50128 2.46539 2.46503 1.90788 2.69009 3.03440 3.03444 2.91271 2.07668 2.92331 2.91291 2.07669 2.92329 2.90971 2.07768 2.07668 2.07870 2.07709 2.91142 2.90967 2.07767 2.07668 2.91135 2.07876 2.07709 2.07313 2.06627 2.06520 2.07352 1.91650 1.87891 1.91427 1.91753 1.91849 1.91775 2.31776 2.12077 1.84465 1.81567 2.57475 1.89276 2.23403 2.09331 1.95583 1.81886 1.98975 1.80604 1.66878 2.06249 2.06300 1.86771 1.86702 1.89914 1.91461 1.95594 1.85367 1.87395 2.00128 1.86572 1.91449 1.95598 1.85369 1.87382 2.00134 1.86585 2.01361 1.93042 1.87262 1.89783 1.89054 1.85148 1.87720 1.92824 2.01158 1.84724 1.89270 1.89940 2.01370 1.93035 1.87265 1.89786 1.89048 1.85145 2.01146 1.87721 1.92826 1.89275 1.89949 1.84720 1.99787 1.89902 1.91209 1.89913 1.91201 1.83670 1.99870 1.91005 1.90027 1.90999 1.90030 1.83758 1.08919 -2.04718 -3.10689 0.03992 -1.02079 2.12603 -3.14099 0.00036 0.00031 -3.14152 0.00420 3.14091 -3.13714 -0.00043 -0.00010 -3.14156 -3.13973 -1.17250 1.17687 0.00162 1.96885 -1.96496 3.13751 0.00037 -0.00016 -0.00183 -2.12673 2.12340 -2.83412 -0.75433 1.27703 -0.97962 1.10017 3.13153 1.03204 3.11183 -1.13999 2.83448 0.75491 -1.27664 0.98019 -1.09938 -3.13093 -1.03192 -3.11150 1.14014 -0.90676 -3.06967 1.20154 -3.03627 1.08400 -0.92798 1.17687 -0.98604 -2.99803 -1.17148 3.10333 0.94166 2.99435 0.98597 -1.17570 0.91967 -1.08870 3.03281 0.90666 3.06963 -1.20163 3.03608 -1.08414 0.92779 -1.17695 0.98602 2.99794 -0.94186 1.17126 -3.10359 1.17540 -2.99466 -0.98632 -3.03314 -0.92002 1.08832 0.76359 2.89210 -1.39174 2.94351 -1.21116 0.78819 -1.33494 0.79358 2.79292 -0.76627 1.38539 -2.89781 1.33843 -2.79309 -0.79311 -2.94305 -0.79138 1.20860 -0.76358 -2.89204 1.39179 -2.94350 1.21123 -0.78814 1.33500 -0.79346 -2.79282 0.76635 -1.38535 2.89787 -1.33832 2.79317 0.79320 2.94315 0.79145 -1.20852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000725 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.611529e-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 1 1 1 1 2 2 2 4 4 5 6 7 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 8 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4535 1.0909 1.0883 1.0908 1.0781 1.3759 1.363 1.3593 1.6062 1.3236 1.3046 1.3044 1.0096 1.4235 1.6057 1.6058 1.5413 1.0989 1.547 1.5414 1.0989 1.5469 1.5397 1.0995 1.0989 1.1 1.0991 1.5407 1.5397 1.0995 1.0989 1.5406 1.1 1.0992 1.0971 1.0934 1.0929 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0022|-DE/DX = 0.0006|-DE/DX = -0.0016|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.807 107.6541 109.6792 109.8662 109.922 109.8791 132.798 121.511 105.691 104.0301 147.525 108.4449 127.9995 119.9388 112.0611 104.2137 114.0041 103.4722 95.6184 118.1746 118.1971 107.0102 106.9718 108.8124 109.7012 112.0649 106.2071 107.3719 114.6635 106.8969 109.694 112.0694 106.2083 107.3641 114.6674 106.903 115.3706 110.6049 107.2951 108.737 108.3199 106.0817 107.5554 110.479 115.2552 105.8396 108.4451 108.8272 115.3755 110.6014 107.2961 108.7389 108.3164 106.0802 115.2496 107.5552 110.4801 108.4477 108.8325 105.8364 114.4708 108.8062 109.5542 108.8123 109.5496 105.2352 114.5188 109.4372 108.8778 109.4333 108.8792 105.2854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 22 28 29 22 28 29 22 28 29 27 30 31 27 30 31 27 30 31 19 32 33 19 32 33 19 32 33 21 34 35 21 34 35 21 34 35 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 62.3993 -117.3043 -178.0187 2.2777 -58.4939 121.8025 -179.9629 0.0383 0.016 -179.9828 0.2361 179.959 -179.7457 -0.0228 -0.005 -180.0057 -179.9051 -67.1894 67.4172 0.0961 112.8118 -112.5815 179.7674 0.0194 -0.0085 -0.1062 -121.8579 121.6583 -162.3901 -43.224 73.162 -56.1296 63.0365 179.4225 59.1288 178.2949 -65.3191 162.407 43.2525 -73.144 56.1607 -62.9937 -179.3903 -59.1226 -178.277 65.3264 -51.9517 -175.8759 68.8455 -173.9642 62.1116 -53.167 67.4313 -56.493 -171.7716 -67.1239 177.805 53.9514 171.5591 56.488 -67.3656 52.6875 -62.3836 173.7628 51.9481 175.8759 -68.8485 173.9571 -62.1152 53.1605 -67.4336 56.4941 171.7697 -53.962 67.1129 -177.8194 67.3492 -171.576 -56.5082 -173.7824 -52.7075 62.3603 43.7508 165.7065 -79.7396 168.65 -69.3944 45.1596 -76.4878 45.4678 160.0218 -43.8988 79.3822 -166.0279 76.6922 -160.0268 -45.4369 -168.6177 -45.3367 69.2532 -43.7513 -165.7036 79.7416 -168.651 69.3967 -45.1581 76.4894 -45.4629 -160.0177 43.9028 -79.3803 166.0312 -76.6862 160.0307 45.4422 168.6232 45.3401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 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 6 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 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 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 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 0 184.94879999999995 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0.57581 0.24714 0.24905 0.32838 0.00566 0.00579 0.00726 0.00888 0.00702 1.99689 0.64952 0.69036 0.70202 0.68449 0.57206 0.26982 0.32904 0.27885 0.00633 0.00883 0.00848 0.00827 0.00662 0.53356 0.38254 0.00283 0.00271 0.00640 1.99696 0.64925 0.69837 0.69011 0.68462 0.57745 0.32416 0.29193 0.27170 0.00881 0.00508 0.00949 0.00962 0.00558 1.99688 0.64951 0.68910 0.69630 0.69145 0.57208 0.26096 0.31675 0.30003 0.00929 0.00966 0.00333 0.01121 0.00503 0.53355 0.38252 0.00323 0.00402 0.00469 1.99696 0.64925 0.69642 0.68550 0.69118 0.57743 0.31921 0.25715 0.31140 0.00987 0.00343 0.00894 0.01166 0.00469 1.99685 0.64879 0.69496 0.70347 0.68625 0.57165 0.30337 0.32244 0.25466 0.00973 0.00645 0.00703 0.00864 0.00566 0.53170 0.36838 0.00330 0.00425 0.00358 0.53111 0.35881 0.00230 0.00584 0.00304 0.53164 0.37019 0.00641 0.00233 0.00245 0.53089 0.36283 0.00339 0.00422 0.00354 1.99686 0.64870 0.70752 0.69286 0.68436 0.56890 0.33519 0.29396 0.25124 0.01050 0.00485 0.00753 0.00811 0.00639 0.53169 0.36836 0.00274 0.00244 0.00596 0.53111 0.35883 0.00225 0.00652 0.00242 0.53163 0.37031 0.00664 0.00218 0.00236 0.53089 0.36281 0.00286 0.00231 0.00599 0.53228 0.35592 0.00584 0.00313 0.00220 0.53322 0.35321 0.00261 0.00636 0.00263 0.53257 0.34794 0.00674 0.00261 0.00228 0.53234 0.35803 0.00339 0.00537 0.00240 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 C C H C N N N H H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.239956 -0.030654 0.185764 0.192238 -0.235941 -0.044054 -0.386453 0.293907 -0.170302 0.180026 0.189206 0.179043 0.211618 -0.155298 -0.155224 -0.211561 0.071960 -0.223146 -0.211572 0.071991 -0.223091 -0.219961 0.088788 0.098894 0.086987 0.095131 -0.216977 0.088808 0.098876 0.086877 0.095151 0.100636 0.101960 0.107855 0.098474 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.367141 -0.356137 -0.345689 -0.325827 -0.300013 0.047402 0.112569 0.119368 0.160462 0.177641 1.375059 1.359283 1.290229 1.416424 1.340612 2.031316 1.621428 1.316106 0.949694 0.974997 6.158717263437D+02 6.4460 -0.9238 -0.3331 6.5203 -106.4896 -93.6457 -96.2784 -11.1998 4.2696 0.4725 -7.6850 5.1588 2.5262 -11.1998 4.2696 0.4725 914.5071 521.9525 -238.3335 297.3610 206.2546 -93.6851 287.7481 177.7225 -76.7171 -6.1653 -8436.4524 -2995.3980 -1110.6025 -2082.0103 1006.4716 -1978.1697 539.6708 957.5119 553.3085 -1902.4251 -1569.7318 -688.3443 200.1385 322.6776 -659.1792 0 -620.0812773 8.133E-9 4.112E-4 -5.7136413,3.8354748,1.8781666,-8.3267835,3.1743665,0.3513088 C01 [X(C11H20B1N3)] 2.536035 -0.363439 -0.1310546 0.000001177 0.000003399 0.000000132 0.000004977 -0.000001974 -0.000007093 0.000000338 0.000002203 0.000000097 0.000000683 0.000030758 -0.000002720 -0.000000426 -0.000005143 0.000005661 0.000009182 0.000003857 -0.000000358 -0.002258772 0.000507550 0.000055358 0.002672470 -0.000322780 -0.000146104 -0.000059763 -0.001605015 0.000527472 0.000000511 0.000002296 0.000000839 -0.000000320 0.000001591 0.000002681 0.000001094 -0.000000600 0.000001416 -0.000375032 0.001396648 -0.000420358 0.000011941 -0.000002045 0.000001135 0.000003940 -0.000011639 0.000007568 -0.000005981 0.000003243 0.000000603 -0.000004664 0.000002758 -0.000002699 -0.000001110 0.000004217 -0.000004557 -0.000003292 -0.000000795 -0.000001439 -0.000003159 0.000000255 0.000000108 -0.000000722 0.000005709 -0.000000115 -0.000003352 -0.000004406 0.000001493 0.000001665 0.000003258 0.000000114 0.000002625 0.000003638 0.000001002 0.000002025 0.000000602 -0.000001747 0.000002254 0.000000725 -0.000001988 -0.000004953 -0.000003552 -0.000001796 0.000001491 -0.000003459 -0.000000140 0.000001452 -0.000000794 0.000001928 0.000001562 -0.000004841 -0.000002523 0.000001647 -0.000005680 -0.000003047 -0.000001326 0.000000156 0.000000183 -0.000000194 0.000000552 -0.000001955 0.000002201 -0.000000125 -0.000004026 -0.000000166 -0.000000569 -0.000005126 184.94879999999995 AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7657,-.9613,.0762;-.5502,-1.8461,.5896;-.2071,-2.8284,.872;-1.8004,-1.2748,.5266;.3195,-.8744,.1932;-.3011,.2546,-.1103;-1.5623,-.0077,.0959;-2.832,.2903,.1215;-3.7246,-.1273,.3409;2.0317,-1.7105,-.6708;2.131,.0158,-.2336;2.1968,-1.2295,1.0416;-3.383,-1.4514,.7364;-4.1706,-2.4519,-.242;-3.9326,-1.6503,2.232;-5.6819,-2.1556,-.1812;-3.8559,-2.3385,-1.2888;-3.7751,-3.8825,.1939;-5.4461,-1.3608,2.2721;-3.449,-.967,2.9439;-3.5388,-3.087,2.6492;-6.2909,-2.1201,1.2326;-6.243,-2.8797,-.7893;-5.8418,-1.175,-.6508;-2.7081,-4.0167,-.0372;-4.3092,-4.6299,-.4097;-3.9945,-4.1993,1.6856;-5.8523,-1.5634,3.2734;-5.5771,-.2829,2.1028;-2.4421,-3.1211,2.7266;-3.9177,-3.3125,3.6561;-7.2843,-1.6579,1.1783;-6.4679,-3.1415,1.5806;-5.0506,-4.4205,1.859;-3.4605,-5.1251,1.9342; Gaussian 16 GINC-IRENE3363 ZOUBRITL QHBbicyclo-TS1 prefreq DZ ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP Freq # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Pop=(Regular,Orbitals=20) Guess=TCheck Geom=(Check,ReadOptimize) 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 0 184.94879999999995 AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7657,-.9613,.0762;-.5502,-1.8461,.5896;-.2071,-2.8284,.872;-1.8004,-1.2748,.5266;.3195,-.8744,.1932;-.3011,.2546,-.1103;-1.5623,-.0077,.0959;-2.832,.2903,.1215;-3.7246,-.1273,.3409;2.0317,-1.7105,-.6708;2.131,.0158,-.2336;2.1968,-1.2295,1.0416;-3.383,-1.4514,.7364;-4.1706,-2.4519,-.242;-3.9326,-1.6503,2.232;-5.6819,-2.1556,-.1812;-3.8559,-2.3385,-1.2888;-3.7751,-3.8825,.1939;-5.4461,-1.3608,2.2721;-3.449,-.967,2.9439;-3.5388,-3.087,2.6492;-6.2909,-2.1201,1.2326;-6.243,-2.8797,-.7893;-5.8418,-1.175,-.6508;-2.7081,-4.0167,-.0372;-4.3092,-4.6299,-.4097;-3.9945,-4.1993,1.6856;-5.8523,-1.5634,3.2734;-5.5771,-.2829,2.1028;-2.4421,-3.1211,2.7266;-3.9177,-3.3125,3.6561;-7.2843,-1.6579,1.1783;-6.4679,-3.1415,1.5806;-5.0506,-4.4205,1.859;-3.4605,-5.1251,1.9342; NProcShared=64 Mem=60GB OldChk=QHBbicyclo-TS1_init_DZ.chk Chk=QHBbicyclo-TS1_prefreq_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,10=4,29=6002,30=1,38=1/1,3 2/12=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=13,98=1/2 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=1,31=1/2 6/28=1,96=20/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/6=300,10=4,30=1/3 99//99 QHBbicyclo-TS1 prefreq DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBbicyclo-TS1_prefreq_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 1 1 1 1 2 2 2 4 4 5 6 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4535 1.0909 1.0883 1.0908 1.0781 1.3759 1.363 1.3593 1.6062 1.3236 1.3046 1.0096 1.4235 1.6057 1.6058 1.5413 1.0989 1.547 1.5414 1.0989 1.5469 1.5397 1.0995 1.0989 1.1 1.0991 1.5407 1.5397 1.0995 1.0989 1.5406 1.1 1.0992 1.0971 1.0934 1.0929 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.807 107.6541 109.6792 109.8662 109.922 109.8791 132.798 121.511 105.691 104.0301 147.525 108.4449 127.9995 119.9388 112.0611 104.2137 114.0041 103.4722 95.6184 118.1746 118.1971 107.0102 106.9718 108.8124 109.7012 112.0649 106.2071 107.3719 114.6635 106.8969 109.694 112.0694 106.2083 107.3641 114.6674 106.903 115.3706 110.6049 107.2951 108.737 108.3199 106.0817 107.5554 110.479 115.2552 105.8396 108.4451 108.8272 115.3755 110.6014 107.2961 108.7389 108.3164 106.0802 115.2496 107.5552 110.4801 108.4477 108.8325 105.8364 114.4708 108.8062 109.5542 108.8123 109.5496 105.2352 114.5188 109.4372 108.8778 109.4333 108.8792 105.2854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 22 28 29 22 28 29 22 28 29 27 30 31 27 30 31 27 30 31 19 32 33 19 32 33 19 32 33 21 34 35 21 34 35 21 34 35 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 35 62.3993 -117.3043 -178.0187 2.2777 -58.4939 121.8025 -179.9629 0.0383 0.016 -179.9828 0.2361 179.959 -179.7457 -0.0228 -0.005 179.9943 -179.9051 -67.1894 67.4172 0.0961 112.8118 -112.5815 179.7674 0.0194 -0.0085 -0.1062 -121.8579 121.6583 -162.3901 -43.224 73.162 -56.1296 63.0365 179.4225 59.1288 178.2949 -65.3191 162.407 43.2525 -73.144 56.1607 -62.9937 -179.3903 -59.1226 -178.277 65.3264 -51.9517 -175.8759 68.8455 -173.9642 62.1116 -53.167 67.4313 -56.493 -171.7716 -67.1239 177.805 53.9514 171.5591 56.488 -67.3656 52.6875 -62.3836 173.7628 51.9481 175.8759 -68.8485 173.9571 -62.1152 53.1605 -67.4336 56.4941 171.7697 -53.962 67.1129 -177.8194 67.3492 -171.576 -56.5082 -173.7824 -52.7075 62.3603 43.7508 165.7065 -79.7396 168.65 -69.3944 45.1596 -76.4878 45.4678 160.0218 -43.8988 79.3822 -166.0279 76.6922 -160.0268 -45.4369 -168.6177 -45.3367 69.2532 -43.7513 -165.7036 79.7416 -168.651 69.3967 -45.1581 76.4894 -45.4629 -160.0177 43.9028 -79.3803 166.0312 -76.6862 160.0307 45.4422 168.6232 45.3401 -69.2484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. -0.13284 0.00021 0.00244 0.00351 0.00414 0.00520 0.00568 0.00790 0.00978 0.01060 0.01599 0.01709 0.01727 0.02032 0.02522 0.02942 0.03344 0.03599 0.03621 0.03751 0.03863 0.03870 0.03939 0.04139 0.04225 0.04250 0.04691 0.04784 0.04940 0.04948 0.05103 0.05550 0.05844 0.05981 0.06125 0.06128 0.06190 0.06405 0.06478 0.07148 0.07377 0.07642 0.07729 0.07788 0.08063 0.08829 0.09137 0.09324 0.10306 0.10385 0.10883 0.12832 0.13676 0.15048 0.15119 0.16686 0.16777 0.18166 0.18233 0.19704 0.19919 0.20272 0.21208 0.22813 0.23566 0.24755 0.25083 0.26342 0.26872 0.27186 0.27256 0.28269 0.30192 0.30760 0.32503 0.32560 0.32636 0.32654 0.32715 0.32743 0.33216 0.33226 0.33300 0.33403 0.33413 0.33883 0.34362 0.35134 0.35333 0.35630 0.36237 0.38135 0.38502 0.40506 0.46686 0.46953 0.56793 0.59145 0.80559 Angle between quadratic step and forces= 47.50 degrees. 1 2 3 0.01344274 0.00008017 0.00000000 0.00003588 0.00000078 0.00000078 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 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 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 2.74664 2.06153 2.05653 2.06124 2.03734 2.60015 2.57574 2.56879 3.03535 2.50128 2.46537 1.90788 2.69009 3.03442 3.03444 2.91268 2.07668 2.92332 2.91289 2.07669 2.92330 2.90970 2.07768 2.07668 2.07869 2.07709 2.91143 2.90967 2.07767 2.07668 2.91135 2.07876 2.07710 2.07312 2.06628 2.06521 2.07352 1.91649 1.87892 1.91426 1.91753 1.91850 1.91775 2.31776 2.12077 1.84466 1.81567 2.57480 1.89272 2.23401 2.09333 1.95583 1.81887 1.98975 1.80593 1.66886 2.06254 2.06293 1.86768 1.86701 1.89913 1.91465 1.95590 1.85366 1.87399 2.00126 1.86570 1.91452 1.95598 1.85368 1.87386 2.00132 1.86581 2.01360 1.93042 1.87265 1.89782 1.89054 1.85147 1.87720 1.92822 2.01158 1.84725 1.89272 1.89939 2.01368 1.93036 1.87267 1.89785 1.89048 1.85145 2.01149 1.87719 1.92824 1.89277 1.89949 1.84719 1.99789 1.89903 1.91208 1.89913 1.91200 1.83670 1.99873 1.91004 1.90028 1.90997 1.90030 1.83758 1.08907 -2.04735 -3.10701 0.03975 -1.02091 2.12585 -3.14094 0.00067 0.00028 -3.14129 0.00412 3.14088 -3.13715 -0.00040 -0.00009 3.14149 -3.13994 -1.17268 1.17665 0.00168 1.96894 -1.96492 3.13753 0.00034 -0.00015 -0.00185 -2.12682 2.12334 -2.83424 -0.75440 1.27692 -0.97965 1.10019 3.13151 1.03199 3.11183 -1.14003 2.83454 0.75490 -1.27660 0.98019 -1.09945 -3.13095 -1.03188 -3.11152 1.14016 -0.90673 -3.06961 1.20158 -3.03625 1.08405 -0.92794 1.17690 -0.98599 -2.99798 -1.17153 3.10328 0.94163 2.99427 0.98590 -1.17575 0.91957 -1.08880 3.03273 0.90667 3.06961 -1.20163 3.03612 -1.08411 0.92783 -1.17694 0.98601 2.99795 -0.94181 1.17134 -3.10353 1.17546 -2.99457 -0.98625 -3.03307 -0.91992 1.08839 0.76360 2.89212 -1.39172 2.94350 -1.21116 0.78818 -1.33496 0.79356 2.79291 -0.76618 1.38548 -2.89773 1.33853 -2.79299 -0.79302 -2.94293 -0.79127 1.20870 -0.76360 -2.89207 1.39175 -2.94351 1.21120 -0.78816 1.33499 -0.79348 -2.79284 0.76625 -1.38545 2.89779 -1.33843 2.79306 0.79312 2.94303 0.79133 -1.20861 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 0.00012 -0.00023 -0.00216 0.00040 0.00014 0.00226 -0.00253 0.00021 0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 -0.00000 0.00000 0.00000 -0.00000 -0.00012 -0.00010 -0.00000 0.00000 -0.00012 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00029 0.00029 -0.00057 0.00102 0.00245 -0.00347 -0.00004 -0.00004 0.00008 0.00021 -0.00073 -0.00280 -0.00209 0.00043 0.00043 0.00076 0.00076 -0.00033 0.00006 -0.00012 0.00014 0.00001 -0.00008 -0.00003 0.00006 -0.00012 0.00014 0.00001 -0.00007 -0.00003 -0.00000 0.00002 -0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00004 0.00005 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00000 0.00002 -0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 0.00026 -0.00000 -0.00027 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00018 -0.00018 0.00089 0.00086 0.00085 -0.00099 -0.00102 -0.00103 0.00012 0.00010 0.00009 -0.00089 -0.00086 -0.00085 0.00099 0.00102 0.00103 -0.00012 -0.00010 -0.00009 -0.00016 -0.00012 -0.00012 -0.00005 -0.00001 -0.00001 0.00002 0.00006 0.00006 0.00009 0.00009 0.00012 -0.00005 -0.00005 -0.00001 0.00001 0.00001 0.00004 0.00016 0.00012 0.00012 0.00005 0.00001 0.00001 -0.00002 -0.00006 -0.00006 -0.00012 -0.00009 -0.00009 0.00001 0.00005 0.00005 -0.00004 -0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00003 0.00000 0.00001 0.00003 -0.00000 0.00001 0.00004 -0.00000 -0.00000 0.00004 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00003 0.00000 -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 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 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 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 0.00019 -0.00006 -0.00003 -0.00004 -0.00011 -0.00050 0.00133 -0.00190 -0.00225 -0.00102 0.00077 0.02380 -0.02040 0.00147 0.00149 -0.00046 0.00014 0.00014 -0.00047 0.00013 0.00014 -0.00023 0.00011 -0.00002 0.00013 0.00019 0.00005 -0.00025 0.00011 -0.00001 0.00005 0.00013 0.00019 0.00006 0.00004 0.00002 0.00007 -0.00023 0.00015 -0.00017 0.00004 0.00014 0.00006 0.00053 0.00025 -0.00078 -0.00053 0.01286 -0.01233 -0.00047 -0.00094 0.00140 -0.00241 0.00232 0.00197 -0.00408 0.00208 0.00208 0.00011 0.00003 -0.00105 -0.00024 -0.00046 0.00079 0.00049 -0.00030 -0.00032 -0.00023 -0.00053 0.00081 0.00050 -0.00030 -0.00029 0.00009 0.00002 -0.00005 -0.00028 0.00032 -0.00010 -0.00010 0.00046 -0.00008 0.00006 -0.00004 -0.00029 0.00007 0.00002 -0.00003 -0.00028 0.00033 -0.00011 -0.00009 -0.00011 0.00046 -0.00005 -0.00027 0.00007 0.00027 0.00008 -0.00024 0.00009 -0.00025 0.00005 0.00016 -0.00000 -0.00012 -0.00000 -0.00011 0.00006 -0.00119 -0.00136 -0.00118 -0.00135 -0.00111 -0.00129 -0.00002 -0.00023 0.00006 -0.00015 -0.00015 0.00001 -0.00021 -0.00006 -0.00006 0.00006 0.00025 -0.00146 0.00207 0.00004 -0.00168 0.00185 0.00017 0.00003 0.00002 -0.00005 -0.00063 0.00052 0.00528 0.00543 0.00528 0.00132 0.00148 0.00133 0.00089 0.00105 0.00090 -0.00530 -0.00543 -0.00528 -0.00129 -0.00142 -0.00128 -0.00091 -0.00104 -0.00090 -0.00053 -0.00024 -0.00011 -0.00013 0.00016 0.00030 0.00011 0.00040 0.00054 0.00040 0.00015 0.00022 0.00032 0.00007 0.00015 0.00011 -0.00014 -0.00007 0.00056 0.00025 0.00011 0.00008 -0.00023 -0.00037 -0.00012 -0.00043 -0.00056 -0.00020 -0.00040 -0.00014 -0.00009 -0.00029 -0.00003 0.00015 -0.00005 0.00021 -0.00026 0.00009 0.00006 -0.00039 -0.00004 -0.00007 -0.00049 -0.00014 -0.00017 -0.00015 -0.00003 -0.00003 -0.00037 -0.00025 -0.00025 -0.00047 -0.00035 -0.00035 0.00025 -0.00010 -0.00007 0.00040 0.00006 0.00009 0.00051 0.00016 0.00019 0.00013 0.00002 0.00001 0.00037 0.00025 0.00024 0.00046 0.00034 0.00033 0.00019 -0.00006 -0.00003 -0.00004 -0.00011 -0.00050 0.00133 -0.00190 -0.00225 -0.00102 0.00077 0.02380 -0.02040 0.00147 0.00149 -0.00046 0.00014 0.00014 -0.00047 0.00013 0.00014 -0.00023 0.00011 -0.00002 0.00013 0.00019 0.00005 -0.00025 0.00011 -0.00001 0.00005 0.00013 0.00019 0.00006 0.00004 0.00002 0.00007 -0.00023 0.00015 -0.00017 0.00004 0.00014 0.00006 0.00053 0.00025 -0.00078 -0.00053 0.01286 -0.01233 -0.00047 -0.00094 0.00140 -0.00241 0.00232 0.00197 -0.00407 0.00208 0.00208 0.00011 0.00003 -0.00106 -0.00024 -0.00046 0.00079 0.00049 -0.00030 -0.00032 -0.00023 -0.00054 0.00081 0.00050 -0.00030 -0.00029 0.00009 0.00002 -0.00005 -0.00028 0.00032 -0.00010 -0.00011 0.00046 -0.00008 0.00006 -0.00004 -0.00029 0.00007 0.00002 -0.00003 -0.00028 0.00033 -0.00011 -0.00009 -0.00011 0.00046 -0.00005 -0.00027 0.00007 0.00027 0.00008 -0.00024 0.00009 -0.00025 0.00005 0.00016 -0.00000 -0.00012 -0.00000 -0.00011 0.00006 -0.00119 -0.00136 -0.00118 -0.00135 -0.00111 -0.00129 -0.00002 -0.00023 0.00006 -0.00015 -0.00015 0.00001 -0.00021 -0.00006 -0.00005 0.00006 0.00025 -0.00147 0.00207 0.00004 -0.00168 0.00185 0.00017 0.00003 0.00002 -0.00005 -0.00063 0.00052 0.00528 0.00543 0.00528 0.00132 0.00148 0.00133 0.00089 0.00105 0.00090 -0.00530 -0.00543 -0.00528 -0.00129 -0.00142 -0.00128 -0.00091 -0.00104 -0.00090 -0.00053 -0.00024 -0.00011 -0.00013 0.00016 0.00030 0.00011 0.00040 0.00054 0.00040 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-1.17706 0.98558 2.99738 -0.94201 1.17094 -3.10367 1.17537 -2.99486 -0.98629 -3.03292 -0.91996 1.08861 0.76334 2.89222 -1.39165 2.94311 -1.21120 0.78812 -1.33545 0.79343 2.79274 -0.76633 1.38545 -2.89776 1.33817 -2.79324 -0.79327 -2.94340 -0.79163 1.20835 -0.76335 -2.89217 1.39169 -2.94311 1.21126 -0.78807 1.33550 -0.79332 -2.79265 0.76638 -1.38543 2.89780 -1.33806 2.79331 0.79336 2.94349 0.79168 -1.20828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.003466 0.000523 0.059262 0.013429 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.398812e-04 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 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 6 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 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 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 2.531743 0.000000 2.830399 1.078111 0.000000 3.608004 1.375938 2.251941 0.000000 1.453458 1.363024 2.134539 2.182994 0.000000 2.405156 2.228238 3.237090 2.234438 1.323619 0.000000 3.461973 2.155899 3.224162 1.359344 2.074126 1.304619 0.000000 4.765203 3.160719 4.144847 1.917861 3.360636 2.541744 1.304436 0.000000 5.559573 3.618448 4.466648 2.248149 4.115232 3.474176 2.179408 1.009605 0.000000 1.090913 2.876330 2.939751 4.038363 2.092176 3.101267 4.050242 5.318546 6.055204 0.000000 1.088268 3.366557 3.844359 4.207105 2.063071 2.446939 3.708110 4.983291 5.885512 1.783621 0.000000 1.090760 2.851445 2.892098 4.030484 2.090469 3.125572 4.064289 5.333439 6.063786 1.786269 1.783637 0.000000 5.213923 2.863943 3.464222 1.606238 3.786410 3.622940 2.410282 1.927543 1.423537 5.600601 5.787800 5.592593 0.000000 6.128781 3.763705 4.134199 2.755724 4.779010 4.723895 3.590401 3.073058 2.437681 6.261146 6.767573 6.609503 1.605746 0.000000 6.131261 3.765162 4.137245 2.756056 4.779052 4.722621 3.588798 3.071109 2.437087 6.633468 6.754488 6.258122 1.605756 2.611477 0.000000 7.547142 5.198502 5.615626 4.042681 6.148117 5.896404 4.654177 3.767823 2.866652 7.741989 8.109291 8.026685 2.573483 1.541327 3.023052 0.000000 5.946554 3.833806 4.268744 2.941434 4.666255 4.555134 3.551063 3.154045 2.749967 5.953157 6.519156 6.579938 2.260938 1.098931 3.588231 2.143546 0.000000 6.264781 3.834496 3.781721 3.287871 5.080835 5.410818 4.463171 4.278694 3.758407 6.259769 7.089612 6.589459 2.521529 1.546952 3.026718 2.599746 2.142176 0.000000 7.549210 5.199595 5.617898 4.042935 6.148209 5.895446 4.652988 3.766256 2.866125 8.043639 8.098539 7.742437 2.573465 3.022897 1.541435 2.589539 4.020489 3.670083 0.000000 5.951168 3.836505 4.274081 2.942144 4.666549 4.553016 3.548389 3.150782 2.748992 6.607355 6.496105 5.963488 2.261008 3.588264 1.098937 4.020563 4.467919 4.021062 2.143542 0.000000 6.267076 3.835824 3.784934 3.288088 5.080773 5.409626 4.461826 4.277275 3.758030 6.629322 7.077102 6.239568 2.521549 3.026826 1.546944 3.670349 4.021033 2.591752 2.599886 2.142254 0.000000 8.221201 5.783072 6.135461 4.623612 6.806606 6.581831 5.302245 4.359922 3.369339 8.547311 8.811419 8.536452 3.024750 2.603894 2.604040 1.539749 3.512039 3.242487 1.539732 3.512074 3.242750 0.000000 8.280523 5.947832 6.260466 4.903422 6.932002 6.752056 5.562359 4.744809 3.898056 8.357701 8.877867 8.792318 3.542147 2.185694 3.997143 1.099462 2.498105 2.839441 3.509112 5.039970 4.379340 2.160381 0.000000 7.645130 5.476315 6.066480 4.210654 6.226157 5.747658 4.498246 3.435536 2.561980 7.891752 8.072097 8.215047 2.836621 2.142534 3.490227 1.098931 2.388417 3.509271 2.955417 4.323304 4.455282 2.154575 1.756658 0.000000 5.418755 3.124218 2.914343 2.942731 4.369654 4.903392 4.171644 4.311773 4.037817 5.309043 6.302177 5.743729 2.763106 2.151647 3.499764 3.511157 2.387568 1.099998 4.459031 4.328595 2.961630 4.248031 3.788633 4.274567 0.000000 7.113218 4.783034 4.659883 4.292644 5.990985 6.325519 5.400452 5.164555 4.601976 6.985527 7.942910 7.483075 3.503397 2.188827 3.999744 2.838773 2.495738 1.099150 4.378479 5.040168 3.511549 3.594868 2.635664 3.787200 1.754463 0.000000 6.801017 4.312960 4.109170 3.835355 5.647382 6.058372 5.100213 4.894377 4.296835 6.932644 7.679372 6.896844 2.970849 2.607756 2.607636 3.241803 3.511281 1.540660 3.241650 3.511264 1.540622 3.130797 3.594770 4.244766 2.157784 2.162116 0.000000 8.283625 5.949402 6.263833 4.903755 6.932118 6.750648 5.560689 4.742726 3.897397 8.816837 8.861575 8.359515 3.542117 3.996996 2.185743 3.509131 5.039886 4.379056 1.099458 2.498057 2.839561 2.160387 4.288455 3.943451 5.183142 5.034864 3.594564 0.000000 7.647471 5.477523 6.068882 4.210967 6.226306 5.746600 4.496905 3.433639 2.561339 8.223459 8.060021 7.902951 2.836627 3.490081 2.142642 2.955378 4.323275 4.455060 1.098930 2.388370 3.509385 2.154513 3.943396 2.906590 5.172219 5.178410 4.244641 1.756636 0.000000 5.421638 3.125945 2.918955 2.942883 4.369458 4.901785 4.169898 4.310071 4.037321 5.791944 6.286219 5.285510 2.763033 3.499772 2.151661 4.459178 4.328380 2.961628 3.511336 2.387800 1.100032 4.248249 5.183306 5.172305 2.917415 3.949533 2.157810 3.788862 4.274717 0.000000 7.116474 4.784729 4.664127 4.292876 5.990821 6.323765 5.398566 5.162591 4.601473 7.528857 7.924324 6.968646 3.503427 3.999933 2.188834 4.378934 5.040237 3.511614 2.839076 2.495686 1.099152 3.595377 5.035372 5.178810 3.949544 4.291721 2.162153 2.635983 3.787422 1.754456 0.000000 9.143393 6.762395 7.179864 5.535792 7.707301 7.354130 6.052737 4.973464 3.964256 9.497902 9.666615 9.491786 3.931651 3.513257 3.513441 2.159497 4.278297 4.269911 2.159559 4.278350 4.270201 1.097051 2.539406 2.378978 5.289916 4.495094 4.188027 2.539519 2.378975 5.290171 4.495667 0.000000 8.649139 6.138314 6.308507 5.136245 7.289277 7.240301 6.007449 5.208273 4.260037 8.908402 9.338179 8.889511 3.617377 3.012478 3.012573 2.166427 3.962411 3.118133 2.166353 3.962437 3.118401 1.093426 2.394864 3.039415 4.185585 3.291878 2.692198 2.394794 3.039317 4.185834 3.292439 1.740557 0.000000 7.848898 5.337784 5.193058 4.715316 6.647376 6.949266 5.894835 5.489349 4.742848 7.993903 8.696870 7.960853 3.585586 3.010657 3.010459 3.112967 3.958608 2.165314 3.112677 3.958408 2.165230 2.687458 3.287738 4.178302 3.040650 2.395909 1.092863 3.287318 4.178051 3.040649 2.395917 3.617335 1.929293 0.000000 6.935505 4.585734 4.121541 4.422839 5.948746 6.565260 5.759319 5.745228 5.252292 6.972011 7.898935 6.926535 3.864792 3.519396 3.519324 4.269366 4.278906 2.161374 4.269273 4.278989 2.161359 4.187286 4.494596 5.287343 2.383409 2.541508 1.097259 4.494473 5.287269 2.383484 2.541540 5.216794 3.620000 1.740857 0.000000 1.2730623 0.3502327 0.3325906 1 -620.081277323 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=2412574049. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 6.96D+01 2.80D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 8.43D+00 6.82D-01. 105 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.19D-01 4.24D-02. 105 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 7.86D-04 3.15D-03. 105 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 4.09D-06 2.12D-04. 105 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.67D-08 1.19D-05. 91 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 7.41D-11 9.09D-07. 10 vectors produced by pass 7 Test12= 1.42D-14 1.00D-09 XBig12= 3.24D-13 6.89D-08. 3 vectors produced by pass 8 Test12= 1.42D-14 1.00D-09 XBig12= 1.24D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 734 with 108 vectors. Isotropic polarizability for W= 0.000000 164.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.367141 -0.356137 -0.345689 -0.325827 -0.300013 0.047402 0.112569 0.119368 0.160462 0.177641 1.375060 1.359283 1.290229 1.416424 1.340612 2.031316 1.621428 1.316105 0.949694 0.974997 6.158717247929D+02 PT33025.699S 2021-03-22T17:57:01.000 -10.31179 -10.27032 -10.27032 -10.26910 -10.26530 -10.26491 -10.26487 -10.24531 -10.24528 -6.79917 -1.23525 -1.04380 -0.93203 -0.90539 -0.86302 -0.84953 -0.83372 -0.76604 -0.74756 -0.74475 -0.71228 -0.65408 -0.64926 -0.63805 -0.61292 -0.60582 -0.58162 -0.56461 -0.54010 -0.52596 -0.52463 -0.51684 -0.50235 -0.49024 -0.48390 -0.47270 -0.47142 -0.44794 -0.43901 -0.41769 -0.41380 -0.40529 -0.39478 -0.38903 -0.38862 -0.38175 -0.36714 -0.35614 -0.34569 -0.32583 -0.30001 0.04740 0.11257 0.11937 0.16046 0.17764 0.18840 0.19996 0.20937 0.21337 0.21416 0.23134 0.23678 0.23909 0.24776 0.25256 0.26275 0.26329 0.27534 0.27840 0.28375 0.29379 0.30144 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-0.03084 0.00021 0.11643 0.06411 -0.00004 -0.00004 -0.00033 -0.01272 -0.03371 -0.00094 -0.03678 0.00026 0.13548 0.07907 -0.00005 -0.00004 0.00039 0.03168 -0.46883 -0.04441 -0.00098 0.00018 0.00027 -0.00205 -0.00016 0.00000 0.00000 0.00026 -0.00344 0.00025 -0.00104 0.00061 0.00266 0.00009 -0.00054 0.00000 -0.00002 -0.00018 0.00073 -0.00014 0.00043 0.00188 -0.00089 0.00017 -0.00166 0.00001 -0.00005 0.00003 0.00009 0.00002 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 H 1S 2S 3PX 3PY 3PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 N 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 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 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 H 1S 2S 3PX 3PY 3PZ 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 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 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 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 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66119 0.59169 0.76547 0.75478 0.57365 0.13759 0.36622 0.35146 0.00753 0.00883 0.00669 0.01378 0.00485 1.99611 0.68111 0.71893 0.71725 0.63749 0.43851 0.17396 0.21103 0.40751 0.00443 0.00901 0.00592 0.01014 0.01926 0.52370 0.27787 0.00201 0.00724 0.00342 1.99706 0.68909 0.82623 0.65531 0.55503 0.51080 0.13049 0.07863 0.31627 0.00491 0.00767 0.00904 0.01610 0.01112 1.99700 0.78738 0.83045 0.79932 0.87303 0.72828 0.32470 0.29513 0.53571 0.00711 0.00886 0.01215 0.01901 0.01780 1.99730 0.84002 0.73886 0.84337 0.74561 0.82910 0.20002 0.33818 0.44028 0.00823 0.01466 0.01050 0.01874 0.01918 1.99731 0.80586 0.80893 0.84962 0.78207 0.83466 0.32556 0.40261 0.52393 0.00655 0.01015 0.00698 0.01828 0.01394 0.39630 0.27828 0.02406 0.00490 0.00255 0.53687 0.62592 0.00470 0.00189 0.00092 0.52561 0.28339 0.00175 0.00455 0.00467 0.52267 0.27702 0.00200 0.00638 0.00272 0.52564 0.28433 0.00233 0.00259 0.00606 1.99737 0.53254 0.53041 0.38471 0.60071 0.25293 0.10027 0.13152 0.19746 0.01477 0.01059 0.01058 0.01916 0.00537 1.99727 0.64288 0.68282 0.68979 0.70751 0.57580 0.25227 0.26918 0.30315 0.00989 0.00498 0.00438 0.00887 0.00651 1.99727 0.64288 0.67455 0.66390 0.74164 0.57581 0.24714 0.24905 0.32838 0.00566 0.00579 0.00726 0.00888 0.00702 1.99689 0.64952 0.69036 0.70202 0.68449 0.57206 0.26982 0.32904 0.27885 0.00633 0.00883 0.00848 0.00827 0.00662 0.53356 0.38254 0.00283 0.00271 0.00640 1.99696 0.64925 0.69837 0.69011 0.68462 0.57745 0.32416 0.29193 0.27170 0.00881 0.00508 0.00949 0.00962 0.00558 1.99688 0.64951 0.68910 0.69630 0.69145 0.57208 0.26096 0.31675 0.30003 0.00929 0.00966 0.00333 0.01121 0.00503 0.53355 0.38252 0.00323 0.00402 0.00469 1.99696 0.64925 0.69642 0.68550 0.69118 0.57743 0.31921 0.25715 0.31140 0.00987 0.00343 0.00894 0.01166 0.00469 1.99685 0.64879 0.69496 0.70347 0.68625 0.57165 0.30337 0.32244 0.25466 0.00973 0.00645 0.00703 0.00864 0.00566 0.53170 0.36838 0.00330 0.00425 0.00358 0.53111 0.35881 0.00230 0.00584 0.00304 0.53164 0.37019 0.00641 0.00233 0.00245 0.53089 0.36283 0.00339 0.00422 0.00354 1.99686 0.64870 0.70752 0.69286 0.68436 0.56890 0.33519 0.29396 0.25124 0.01050 0.00485 0.00753 0.00811 0.00639 0.53169 0.36836 0.00274 0.00244 0.00596 0.53111 0.35883 0.00225 0.00652 0.00242 0.53163 0.37031 0.00664 0.00218 0.00236 0.53089 0.36281 0.00286 0.00231 0.00599 0.53228 0.35592 0.00584 0.00313 0.00220 0.53322 0.35321 0.00261 0.00636 0.00263 0.53257 0.34794 0.00674 0.00261 0.00228 0.53234 0.35803 0.00339 0.00537 0.00240 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 C C H C N N N H H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.239956 -0.030654 0.185764 0.192238 -0.235940 -0.044055 -0.386453 0.293907 -0.170302 0.180026 0.189206 0.179043 0.211618 -0.155298 -0.155224 -0.211561 0.071960 -0.223146 -0.211572 0.071991 -0.223091 -0.219961 0.088788 0.098894 0.086987 0.095131 -0.216977 0.088808 0.098876 0.086877 0.095151 0.100636 0.101960 0.107855 0.098474 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 14 15 16 18 19 21 22 27 C C C N N N B C C C C C C C C 0.308319 0.155109 0.192238 -0.235940 -0.044055 -0.092546 0.041316 -0.083338 -0.083233 -0.023880 -0.041028 -0.023888 -0.041062 -0.017365 -0.010648 0.00000 201.655 9.252 158.087 -10.168 -10.596 132.392 179.190 2.952 168.554 -5.849 -13.038 133.696 -1351.5436 -6.6903 -0.0008 -0.0005 0.0001 4.1772 9.5389 50.1370 55.4690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1351.5436 50.0440 55.4149 71.4037 84.8288 138.5380 196.3259 203.8598 238.8843 253.6316 305.8632 341.6750 343.4814 383.8569 402.0963 416.7751 500.7920 556.5731 599.2365 667.9256 697.3362 699.5372 722.5262 730.4595 756.5849 795.8442 812.6013 823.9790 837.0846 865.3495 880.8092 913.0499 921.8561 960.7086 961.3785 1021.4510 1024.0055 1075.5257 1081.2152 1083.9648 1089.7066 1094.0285 1103.9595 1126.4356 1138.4274 1143.1123 1152.1169 1158.5752 1164.2113 1184.0969 1206.8223 1221.2359 1254.7902 1267.7862 1298.9929 1324.8700 1335.1391 1335.6618 1343.9780 1350.2698 1365.5416 1370.7739 1386.8744 1394.3951 1402.0352 1406.0626 1410.2247 1412.9010 1462.0586 1485.4904 1494.0395 1496.6292 1496.8584 1506.1476 1510.7277 1514.1584 1523.8942 1545.9063 1605.9834 1747.3870 1870.3504 3017.3561 3018.2936 3021.5179 3022.9889 3040.9413 3043.3730 3058.5070 3061.3166 3063.0176 3064.2347 3066.2966 3068.5569 3098.3091 3115.8333 3141.4242 3188.8704 3220.3600 3321.6278 1.1024 1.6987 1.6179 3.4466 4.3918 2.3571 3.1111 2.6533 3.3939 2.7620 2.7547 3.0012 3.0708 1.7116 4.0649 3.2972 1.9589 3.6249 4.4372 3.6174 1.3068 3.7766 1.6456 6.0937 2.8977 3.4594 1.8312 1.5411 2.9047 1.3905 2.3533 2.2984 1.5540 2.2093 3.0538 1.7459 1.9496 2.9114 2.9059 1.9696 1.7864 2.1769 1.9511 1.4916 1.5469 1.2874 1.5971 1.3212 1.0423 1.6019 1.3954 1.2434 1.6575 1.3837 1.2064 1.9644 1.4888 3.8789 1.3969 2.6436 1.3285 1.8717 1.3735 1.3467 1.3776 1.7636 1.4687 3.2111 1.4638 2.3919 1.0734 1.0883 1.0392 1.0874 1.0853 1.1023 1.2834 1.0865 5.1264 1.1079 1.0721 1.0649 1.0637 1.0612 1.0614 1.0807 1.0803 1.0956 1.1034 1.0946 1.0829 1.1027 1.0712 1.0332 1.0982 1.0905 1.1072 1.1057 1.1005 1.1864 0.0025 0.0029 0.0104 0.0186 0.0267 0.0707 0.0650 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AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7657,-.9613,.0762;-.5502,-1.8461,.5896;-.2071,-2.8284,.872;-1.8004,-1.2748,.5266;.3195,-.8744,.1932;-.3011,.2546,-.1103;-1.5623,-.0077,.0959;-2.832,.2903,.1215;-3.7246,-.1273,.3409;2.0317,-1.7105,-.6708;2.131,.0158,-.2336;2.1968,-1.2295,1.0416;-3.383,-1.4514,.7364;-4.1706,-2.4519,-.242;-3.9326,-1.6503,2.232;-5.6819,-2.1556,-.1812;-3.8559,-2.3385,-1.2888;-3.7751,-3.8825,.1939;-5.4461,-1.3608,2.2721;-3.449,-.967,2.9439;-3.5388,-3.087,2.6492;-6.2909,-2.1201,1.2326;-6.243,-2.8797,-.7893;-5.8418,-1.175,-.6508;-2.7081,-4.0167,-.0372;-4.3092,-4.6299,-.4097;-3.9945,-4.1993,1.6856;-5.8523,-1.5634,3.2734;-5.5771,-.2829,2.1028;-2.4421,-3.1211,2.7266;-3.9177,-3.3125,3.6561;-7.2843,-1.6579,1.1783;-6.4679,-3.1415,1.5806;-5.0506,-4.4205,1.859;-3.4605,-5.1251,1.9342; Gaussian 16 GINC-IRENE3363 ZOUBRITL QHBbicyclo-TS1 DZ ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,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 0 184.94879999999995 AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7657,-.9613,.0762;-.5502,-1.8461,.5896;-.2071,-2.8284,.872;-1.8004,-1.2748,.5266;.3195,-.8744,.1932;-.3011,.2546,-.1103;-1.5623,-.0077,.0959;-2.832,.2903,.1215;-3.7246,-.1273,.3409;2.0317,-1.7105,-.6708;2.131,.0158,-.2336;2.1968,-1.2295,1.0416;-3.383,-1.4514,.7364;-4.1706,-2.4519,-.242;-3.9326,-1.6503,2.232;-5.6819,-2.1556,-.1812;-3.8559,-2.3385,-1.2888;-3.7751,-3.8825,.1939;-5.4461,-1.3608,2.2721;-3.449,-.967,2.9439;-3.5388,-3.087,2.6492;-6.2909,-2.1201,1.2326;-6.243,-2.8797,-.7893;-5.8418,-1.175,-.6508;-2.7081,-4.0167,-.0372;-4.3092,-4.6299,-.4097;-3.9945,-4.1993,1.6856;-5.8523,-1.5634,3.2734;-5.5771,-.2829,2.1028;-2.4421,-3.1211,2.7266;-3.9177,-3.3125,3.6561;-7.2843,-1.6579,1.1783;-6.4679,-3.1415,1.5806;-5.0506,-4.4205,1.859;-3.4605,-5.1251,1.9342; NProcShared=64 Mem=60GB OldChk=QHBbicyclo-TS1_prefreq_DZ.chk Chk=QHBbicyclo-TS1_DZ.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=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=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 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 6/19=2,28=1,96=20/1 99/9=1/99 QHBbicyclo-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBbicyclo-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 3 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.13212 0.00032 0.00247 0.00351 0.00414 0.00521 0.00568 0.00790 0.00978 0.01075 0.01599 0.01709 0.01727 0.02032 0.02523 0.02942 0.03341 0.03599 0.03618 0.03750 0.03863 0.03869 0.03938 0.04139 0.04224 0.04248 0.04687 0.04784 0.04938 0.04948 0.05101 0.05550 0.05844 0.05981 0.06125 0.06128 0.06220 0.06422 0.06478 0.07148 0.07377 0.07642 0.07729 0.07788 0.08063 0.08829 0.09137 0.09324 0.10306 0.10385 0.10883 0.12832 0.13676 0.15048 0.15120 0.16686 0.16779 0.18166 0.18233 0.19704 0.19919 0.20272 0.21205 0.22813 0.23566 0.24755 0.25083 0.26342 0.26872 0.27185 0.27256 0.28268 0.30192 0.30766 0.32503 0.32560 0.32636 0.32654 0.32715 0.32743 0.33216 0.33226 0.33300 0.33403 0.33413 0.33883 0.34362 0.35134 0.35333 0.35630 0.36237 0.38137 0.38502 0.40507 0.46677 0.46974 0.56759 0.59156 0.80481 5.980384243e-11 0.00000000e+00 Linear search 1 2 0.00002610 0.00000000 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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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00000 -0.00001 -0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.74636 2.06158 2.05656 2.06131 2.03736 2.59965 2.57542 2.56989 3.03332 2.50196 2.46544 1.87725 2.68228 3.03377 3.03383 2.91273 2.07658 2.92349 2.91292 2.07659 2.92345 2.90969 2.07758 2.07678 2.07862 2.07701 2.91144 2.90965 2.07758 2.07678 2.91138 2.07869 2.07701 2.07308 2.06622 2.06518 2.07346 1.91679 1.87877 1.91466 1.91735 1.91829 1.91759 2.31812 2.12115 1.84392 1.81810 2.57253 1.89256 2.23431 2.09364 1.95523 1.82105 1.98648 1.79908 1.67267 2.06450 2.06486 1.86243 1.86169 1.89996 1.91569 1.95602 1.85191 1.87431 2.00139 1.86581 1.91556 1.95601 1.85197 1.87418 2.00147 1.86595 2.01368 1.93026 1.87280 1.89794 1.89059 1.85119 1.87718 1.92794 2.01154 1.84738 1.89282 1.89953 2.01375 1.93020 1.87283 1.89798 1.89055 1.85116 2.01142 1.87718 1.92797 1.89285 1.89963 1.84734 1.99786 1.89901 1.91209 1.89912 1.91200 1.83677 1.99868 1.91011 1.90019 1.91005 1.90022 1.83765 1.08732 -2.04937 -3.10890 0.03760 -1.02286 2.12364 -3.14099 0.00046 0.00030 -3.14144 0.00390 3.14091 -3.13743 -0.00042 -0.00010 3.14157 -3.13961 -1.17553 1.18025 0.00183 1.96591 -1.96149 3.13778 0.00035 -0.00015 -0.00203 -2.12913 2.12523 -2.83058 -0.74958 1.28089 -0.97378 1.10723 3.13770 1.02935 3.11035 -1.14236 2.83083 0.75008 -1.28059 0.97434 -1.10642 -3.13709 -1.02927 -3.11002 1.14249 -0.90551 -3.06850 1.20303 -3.03599 1.08421 -0.92745 1.17671 -0.98627 -2.99793 -1.17108 3.10374 0.94216 2.99457 0.98620 -1.17538 0.91931 -1.08906 3.03255 0.90551 3.06854 -1.20304 3.03582 -1.08433 0.92727 -1.17675 0.98629 2.99789 -0.94230 1.17091 -3.10394 1.17516 -2.99482 -0.98648 -3.03278 -0.91957 1.08876 0.76368 2.89216 -1.39161 2.94353 -1.21118 0.78824 -1.33517 0.79331 2.79272 -0.76663 1.38515 -2.89799 1.33809 -2.79331 -0.79326 -2.94309 -0.79131 1.20874 -0.76372 -2.89214 1.39162 -2.94357 1.21120 -0.78823 1.33518 -0.79324 -2.79267 0.76667 -1.38515 2.89800 -1.33801 2.79336 0.79333 2.94316 0.79134 -1.20869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000114 0.000026 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.761149e-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 1 1 1 1 2 2 2 4 4 5 6 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4533 1.0909 1.0883 1.0908 1.0781 1.3757 1.3629 1.3599 1.6052 1.324 1.3047 0.9934 1.4194 1.6054 1.6054 1.5414 1.0989 1.547 1.5415 1.0989 1.547 1.5397 1.0994 1.099 1.1 1.0991 1.5407 1.5397 1.0994 1.099 1.5406 1.1 1.0991 1.097 1.0934 1.0928 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.8242 107.6455 109.7021 109.8563 109.9101 109.8697 132.8184 121.5328 105.6488 104.1696 147.3946 108.4358 128.0166 119.9566 112.0262 104.3388 113.8165 103.0805 95.8368 118.288 118.3084 106.709 106.6653 108.8601 109.761 112.0715 106.1068 107.3904 114.6714 106.903 109.7531 112.0712 106.1103 107.383 114.676 106.9111 115.3753 110.5956 107.3038 108.744 108.3231 106.0656 107.5542 110.4626 115.2528 105.8474 108.4503 108.8352 115.3793 110.592 107.3054 108.7461 108.3204 106.0637 115.2461 107.5543 110.4643 108.4523 108.8409 105.8449 114.469 108.8052 109.5545 108.8117 109.5495 105.2389 114.5156 109.4415 108.8728 109.4379 108.8748 105.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 22 28 29 22 28 29 22 28 29 27 30 31 27 30 31 27 30 31 19 32 33 19 32 33 19 32 33 21 34 35 21 34 35 21 34 35 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 62.2997 -117.4191 -178.1257 2.1556 -58.6043 121.6769 -179.9652 0.0265 0.0172 -179.9911 0.2237 179.9609 -179.7611 -0.024 -0.0058 179.9989 -179.8866 -67.3535 67.6251 0.1049 112.6381 -112.3834 179.781 0.0201 -0.0084 -0.116 -121.9904 121.7673 -162.1785 -42.9452 73.3919 -55.7912 63.4421 179.7792 58.9773 178.2106 -65.4523 162.1924 42.9738 -73.3749 55.8238 -63.3948 -179.7434 -58.973 -178.1916 65.4597 -51.8818 -175.8115 68.929 -173.9493 62.121 -53.1385 67.4208 -56.5089 -171.7684 -67.0976 177.8313 53.982 171.5766 56.5055 -67.3438 52.6728 -62.3983 173.7524 51.8815 175.8141 -68.9295 173.9394 -62.1279 53.1284 -67.4229 56.5097 171.7661 -53.9897 67.0881 -177.8428 67.3315 -171.5907 -56.5216 -173.7657 -52.6878 62.3813 43.7554 165.7083 -79.7338 168.6513 -69.3957 45.1622 -76.5001 45.4528 160.0107 -43.9256 79.3625 -166.043 76.6662 -160.0457 -45.4512 -168.6275 -45.3394 69.2551 -43.7577 -165.707 79.7342 -168.6535 69.3972 -45.1617 76.5005 -45.4489 -160.0077 43.9276 -79.3624 166.0439 -76.6614 160.0486 45.4549 168.6312 45.3413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 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 6 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 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 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 2.531743 0.000000 2.830399 1.078111 0.000000 3.608004 1.375938 2.251941 0.000000 1.453458 1.363024 2.134539 2.182994 0.000000 2.405156 2.228238 3.237090 2.234438 1.323619 0.000000 3.461973 2.155899 3.224162 1.359344 2.074126 1.304619 0.000000 4.765203 3.160719 4.144847 1.917861 3.360636 2.541744 1.304436 0.000000 5.559573 3.618448 4.466648 2.248149 4.115232 3.474176 2.179408 1.009605 0.000000 1.090913 2.876330 2.939751 4.038363 2.092176 3.101267 4.050242 5.318546 6.055204 0.000000 1.088268 3.366557 3.844359 4.207105 2.063071 2.446939 3.708110 4.983291 5.885512 1.783621 0.000000 1.090760 2.851445 2.892098 4.030484 2.090469 3.125572 4.064289 5.333439 6.063786 1.786269 1.783637 0.000000 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3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 N 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 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 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 H 1S 2S 3PX 3PY 3PZ 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 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 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 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 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66115 0.59208 0.76530 0.75454 0.57335 0.13796 0.36615 0.35131 0.00752 0.00887 0.00668 0.01379 0.00486 1.99611 0.68102 0.71915 0.71716 0.63748 0.43803 0.17416 0.21070 0.40779 0.00444 0.00903 0.00591 0.01014 0.01926 0.52376 0.27846 0.00201 0.00723 0.00342 1.99707 0.68870 0.82542 0.65603 0.55637 0.51009 0.13133 0.07875 0.31754 0.00490 0.00763 0.00902 0.01609 0.01113 1.99700 0.78729 0.83006 0.79946 0.87348 0.72824 0.32461 0.29533 0.53616 0.00710 0.00885 0.01213 0.01900 0.01780 1.99730 0.84004 0.73954 0.84298 0.74505 0.82909 0.20092 0.33885 0.44072 0.00822 0.01465 0.01047 0.01868 0.01928 1.99732 0.80630 0.80938 0.84968 0.77870 0.83821 0.32644 0.40347 0.52275 0.00655 0.01015 0.00701 0.01834 0.01373 0.39782 0.28049 0.02383 0.00500 0.00252 0.53943 0.61234 0.00491 0.00192 0.00096 0.52567 0.28388 0.00175 0.00456 0.00466 0.52269 0.27734 0.00199 0.00638 0.00272 0.52570 0.28477 0.00233 0.00259 0.00606 1.99738 0.53331 0.53307 0.38219 0.60147 0.25463 0.10140 0.13068 0.19862 0.01480 0.01072 0.01061 0.01924 0.00543 1.99727 0.64285 0.68298 0.68966 0.70769 0.57554 0.25172 0.26932 0.30302 0.00987 0.00499 0.00438 0.00885 0.00652 1.99727 0.64284 0.67475 0.66407 0.74147 0.57554 0.24667 0.24969 0.32767 0.00567 0.00581 0.00724 0.00888 0.00703 1.99688 0.64946 0.69035 0.70196 0.68461 0.57234 0.26972 0.32935 0.27884 0.00632 0.00883 0.00848 0.00827 0.00661 0.53349 0.38182 0.00284 0.00270 0.00640 1.99696 0.64922 0.69859 0.68987 0.68471 0.57769 0.32445 0.29175 0.27167 0.00881 0.00508 0.00949 0.00962 0.00558 1.99688 0.64945 0.68908 0.69620 0.69162 0.57235 0.26081 0.31671 0.30041 0.00929 0.00966 0.00333 0.01122 0.00502 0.53349 0.38179 0.00323 0.00402 0.00469 1.99696 0.64922 0.69663 0.68524 0.69130 0.57766 0.31948 0.25690 0.31147 0.00987 0.00344 0.00893 0.01166 0.00469 1.99685 0.64876 0.69500 0.70357 0.68619 0.57173 0.30328 0.32257 0.25452 0.00973 0.00646 0.00703 0.00861 0.00568 0.53166 0.36785 0.00330 0.00425 0.00358 0.53112 0.35871 0.00230 0.00584 0.00305 0.53159 0.36959 0.00641 0.00233 0.00245 0.53086 0.36242 0.00339 0.00422 0.00354 1.99686 0.64869 0.70759 0.69293 0.68429 0.56894 0.33520 0.29409 0.25114 0.01049 0.00485 0.00752 0.00813 0.00637 0.53165 0.36783 0.00274 0.00244 0.00596 0.53112 0.35873 0.00225 0.00652 0.00242 0.53158 0.36970 0.00664 0.00218 0.00236 0.53086 0.36241 0.00286 0.00230 0.00599 0.53226 0.35561 0.00583 0.00313 0.00220 0.53320 0.35293 0.00261 0.00636 0.00263 0.53257 0.34780 0.00674 0.00261 0.00228 0.53232 0.35767 0.00338 0.00537 0.00240 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 C C H C N N N H H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.239773 -0.030380 0.185116 0.189943 -0.236511 -0.045781 -0.388044 0.290344 -0.159561 0.179478 0.188865 0.178549 0.206446 -0.154663 -0.154583 -0.212031 0.072753 -0.223497 -0.212038 0.072782 -0.223434 -0.219979 0.089361 0.098985 0.087635 0.095560 -0.217103 0.089381 0.098968 0.087529 0.095577 0.100977 0.102269 0.108001 0.098858 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.368103 -0.355603 -0.346234 -0.326635 -0.300462 0.048598 0.113288 0.119409 0.160236 0.178048 1.401174 1.357823 1.289218 1.422472 1.342635 2.028409 1.622802 1.312410 0.949225 0.973376 6.158816546141D+02 6.2867 -0.9816 -0.2997 6.3699 -105.6865 -93.5286 -96.1850 -10.9244 4.1193 0.4344 -7.2198 4.9381 2.2817 -10.9244 4.1193 0.4344 910.0504 521.1867 -238.0024 296.5740 205.1557 -93.0334 287.2105 177.4836 -76.5421 -5.9828 -8412.0393 -2991.5145 -1109.2805 -2075.7733 1003.0050 -1974.4871 538.8001 955.9105 552.4745 -1898.5331 -1567.0410 -687.4728 199.2603 321.9079 -657.9833 0 -620.081249 7.837E-9 1.79E-6 -5.3677376,3.6713835,1.6963541,-8.1220268,3.0626339,0.3229961 C01 [X(C11H20B1N3)] 2.473385 -0.3861917 -0.1179137 -0.000000048 0.000001652 0.000001340 -0.000000005 0.000000971 0.000000251 0.000000017 0.000000289 -0.000001273 -0.000000469 0.000000241 0.000000828 0.000000233 0.000001057 0.000001550 -0.000000325 0.000001137 0.000003155 0.000000211 0.000004084 0.000001912 -0.000001240 -0.000003693 0.000005303 0.000002152 0.000003526 0.000001037 -0.000000114 0.000002654 0.000000212 -0.000000176 0.000001967 0.000002828 -0.000000074 0.000000158 0.000000997 -0.000001970 0.000001518 0.000001443 0.000000570 0.000000928 -0.000000157 0.000000519 -0.000003010 0.000000493 -0.000000100 0.000001215 -0.000000076 -0.000000418 0.000003359 -0.000000487 0.000000120 0.000001060 -0.000002887 -0.000000024 -0.000002310 0.000001191 -0.000000344 -0.000002722 0.000001560 0.000000201 -0.000002340 -0.000001341 0.000000009 -0.000000785 0.000000045 -0.000000003 0.000002255 -0.000001115 -0.000000122 0.000002099 0.000001420 0.000000101 0.000001339 -0.000002911 0.000000124 0.000001793 -0.000003707 0.000000286 -0.000001256 -0.000003090 0.000000075 -0.000003579 0.000000808 -0.000000100 -0.000001897 0.000002579 0.000000149 -0.000002628 -0.000001554 0.000000207 -0.000004079 -0.000001798 -0.000000023 -0.000000724 0.000000738 0.000000076 -0.000001197 -0.000001461 0.000000207 -0.000001563 -0.000003365 0.000000298 -0.000001522 -0.000004466 184.94879999999995 AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7662,-.9597,.0757;-.5489,-1.8462,.5892;-.2057,-2.8285,.8713;-1.7987,-1.2747,.5264;.3202,-.874,.193;-.302,.2547,-.11;-1.5635,-.0063,.0959;-2.8498,.2745,.1287;-3.7285,-.1357,.3441;2.0331,-1.7097,-.6701;2.1304,.0174,-.2358;2.1983,-1.2258,1.0413;-3.3798,-1.4544,.737;-4.1693,-2.4518,-.2423;-3.9313,-1.6503,2.232;-5.6804,-2.1539,-.1818;-3.8538,-2.3386,-1.2888;-3.7753,-3.8828,.194;-5.4445,-1.3592,2.2714;-3.4469,-.9673,2.9436;-3.539,-3.0874,2.6493;-6.2898,-2.1177,1.2317;-6.2418,-2.8773,-.7902;-5.8393,-1.1732,-.6518;-2.7083,-4.018,-.0365;-4.3098,-4.6295,-.4099;-3.9957,-4.1993,1.6857;-5.8512,-1.5611,3.2726;-5.5745,-.2811,2.1021;-2.4423,-3.1227,2.7269;-3.9184,-3.3123,3.6561;-7.2826,-1.6543,1.177;-6.4679,-3.1388,1.5797;-5.0521,-4.4192,1.8586;-3.4629,-5.1256,1.9345; Gaussian 16 GINC-IRENE3363 ZOUBRITL QHBbicyclo-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 0 184.94879999999995 AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7662,-.9597,.0757;-.5489,-1.8462,.5892;-.2057,-2.8285,.8713;-1.7987,-1.2747,.5264;.3202,-.874,.193;-.302,.2547,-.11;-1.5635,-.0063,.0959;-2.8498,.2745,.1287;-3.7285,-.1357,.3441;2.0331,-1.7097,-.6701;2.1304,.0174,-.2358;2.1983,-1.2258,1.0413;-3.3798,-1.4544,.737;-4.1693,-2.4518,-.2423;-3.9313,-1.6503,2.232;-5.6804,-2.1539,-.1818;-3.8538,-2.3386,-1.2888;-3.7753,-3.8828,.194;-5.4445,-1.3592,2.2714;-3.4469,-.9673,2.9436;-3.539,-3.0874,2.6493;-6.2898,-2.1177,1.2317;-6.2418,-2.8773,-.7902;-5.8393,-1.1732,-.6518;-2.7083,-4.018,-.0365;-4.3098,-4.6295,-.4099;-3.9957,-4.1993,1.6857;-5.8512,-1.5611,3.2726;-5.5745,-.2811,2.1021;-2.4423,-3.1227,2.7269;-3.9184,-3.3123,3.6561;-7.2826,-1.6543,1.177;-6.4679,-3.1388,1.5797;-5.0521,-4.4192,1.8586;-3.4629,-5.1256,1.9345; QHBbicyclo-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 1 1 1 1 2 2 2 4 4 5 6 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4533 1.0909 1.0883 1.0908 1.0781 1.3757 1.3629 1.3599 1.6052 1.324 1.3047 0.9934 1.4194 1.6054 1.6054 1.5414 1.0989 1.547 1.5415 1.0989 1.547 1.5397 1.0994 1.099 1.1 1.0991 1.5407 1.5397 1.0994 1.099 1.5406 1.1 1.0991 1.097 1.0934 1.0928 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.8242 107.6455 109.7021 109.8563 109.9101 109.8697 132.8184 121.5328 105.6488 104.1696 147.3946 108.4358 128.0166 119.9566 112.0262 104.3388 113.8165 103.0805 95.8368 118.288 118.3084 106.709 106.6653 108.8601 109.761 112.0715 106.1068 107.3904 114.6714 106.903 109.7531 112.0712 106.1103 107.383 114.676 106.9111 115.3753 110.5956 107.3038 108.744 108.3231 106.0656 107.5542 110.4626 115.2528 105.8474 108.4503 108.8352 115.3793 110.592 107.3054 108.7461 108.3204 106.0637 115.2461 107.5543 110.4643 108.4523 108.8409 105.8449 114.469 108.8052 109.5545 108.8117 109.5495 105.2389 114.5156 109.4415 108.8728 109.4379 108.8748 105.2897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 22 28 29 22 28 29 22 28 29 27 30 31 27 30 31 27 30 31 19 32 33 19 32 33 19 32 33 21 34 35 21 34 35 21 34 35 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 35 62.2997 -117.4191 -178.1257 2.1556 -58.6043 121.6769 -179.9652 0.0265 0.0172 -179.9911 0.2237 179.9609 -179.7611 -0.024 -0.0058 179.9989 -179.8866 -67.3535 67.6251 0.1049 112.6381 -112.3834 179.781 0.0201 -0.0084 -0.116 -121.9904 121.7673 -162.1785 -42.9452 73.3919 -55.7912 63.4421 179.7792 58.9773 178.2106 -65.4523 162.1924 42.9738 -73.3749 55.8238 -63.3948 -179.7434 -58.973 -178.1916 65.4597 -51.8818 -175.8115 68.929 -173.9493 62.121 -53.1385 67.4208 -56.5089 -171.7684 -67.0976 177.8313 53.982 171.5766 56.5055 -67.3438 52.6728 -62.3983 173.7524 51.8815 175.8141 -68.9295 173.9394 -62.1279 53.1284 -67.4229 56.5097 171.7661 -53.9897 67.0881 -177.8428 67.3315 -171.5907 -56.5216 -173.7657 -52.6878 62.3813 43.7554 165.7083 -79.7338 168.6513 -69.3957 45.1622 -76.5001 45.4528 160.0107 -43.9256 79.3625 -166.043 76.6662 -160.0457 -45.4512 -168.6275 -45.3394 69.2551 -43.7577 -165.707 79.7342 -168.6535 69.3972 -45.1617 76.5005 -45.4489 -160.0077 43.9276 -79.3624 166.0439 -76.6614 160.0486 45.4549 168.6312 45.3413 -69.2524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.13284 0.00021 0.00243 0.00355 0.00434 0.00469 0.00567 0.00790 0.00974 0.01048 0.01603 0.01709 0.01723 0.02031 0.02522 0.02931 0.03338 0.03603 0.03609 0.03747 0.03862 0.03868 0.03939 0.04140 0.04221 0.04248 0.04691 0.04776 0.04950 0.04958 0.05115 0.05549 0.05842 0.05984 0.06126 0.06129 0.06285 0.06387 0.06495 0.07147 0.07378 0.07643 0.07729 0.07788 0.08063 0.08829 0.09138 0.09324 0.10251 0.10378 0.10883 0.12427 0.13673 0.15035 0.15162 0.16384 0.16797 0.18154 0.18223 0.19709 0.19907 0.20290 0.21164 0.22825 0.23565 0.24747 0.25086 0.26339 0.26873 0.27183 0.27257 0.28245 0.30176 0.30594 0.32514 0.32570 0.32645 0.32668 0.32724 0.32752 0.33224 0.33234 0.33307 0.33405 0.33417 0.33886 0.34366 0.35122 0.35318 0.35622 0.36228 0.38124 0.38492 0.40464 0.46357 0.46614 0.55690 0.58951 0.77437 R12 A11 A12 R13 A18 1 -0.85213 -0.24396 0.19833 0.19152 -0.13488 A19 A17 D42 D33 A22 Angle between quadratic step and forces= 85.06 degrees. 1 2 0.00004900 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 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 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 2.74636 2.06158 2.05656 2.06131 2.03736 2.59965 2.57542 2.56989 3.03331 2.50196 2.46544 1.87725 2.68229 3.03377 3.03382 2.91273 2.07658 2.92349 2.91292 2.07659 2.92345 2.90969 2.07758 2.07678 2.07862 2.07701 2.91144 2.90965 2.07758 2.07678 2.91138 2.07869 2.07701 2.07308 2.06622 2.06518 2.07346 1.91679 1.87877 1.91466 1.91735 1.91829 1.91759 2.31812 2.12115 1.84392 1.81810 2.57252 1.89256 2.23431 2.09364 1.95523 1.82106 1.98647 1.79909 1.67267 2.06451 2.06487 1.86242 1.86166 1.89997 1.91569 1.95602 1.85191 1.87432 2.00139 1.86581 1.91555 1.95601 1.85197 1.87419 2.00147 1.86595 2.01368 1.93026 1.87281 1.89794 1.89060 1.85119 1.87718 1.92794 2.01154 1.84738 1.89281 1.89953 2.01375 1.93020 1.87283 1.89798 1.89055 1.85116 2.01142 1.87718 1.92797 1.89285 1.89963 1.84734 1.99786 1.89901 1.91209 1.89912 1.91200 1.83677 1.99867 1.91011 1.90019 1.91005 1.90022 1.83765 1.08733 -2.04935 -3.10888 0.03762 -1.02284 2.12366 -3.14099 0.00046 0.00030 -3.14144 0.00390 3.14091 -3.13742 -0.00042 -0.00010 3.14157 -3.13961 -1.17554 1.18028 0.00183 1.96591 -1.96146 3.13777 0.00035 -0.00015 -0.00202 -2.12913 2.12524 -2.83055 -0.74954 1.28093 -0.97374 1.10727 3.13774 1.02935 3.11036 -1.14236 2.83079 0.75003 -1.28063 0.97431 -1.10645 -3.13712 -1.02927 -3.11003 1.14249 -0.90551 -3.06849 1.20304 -3.03599 1.08422 -0.92744 1.17671 -0.98627 -2.99792 -1.17107 3.10374 0.94216 2.99458 0.98621 -1.17537 0.91931 -1.08906 3.03255 0.90550 3.06854 -1.20305 3.03582 -1.08434 0.92727 -1.17675 0.98628 2.99788 -0.94230 1.17091 -3.10394 1.17516 -2.99482 -0.98649 -3.03278 -0.91958 1.08876 0.76368 2.89216 -1.39162 2.94352 -1.21118 0.78823 -1.33518 0.79330 2.79271 -0.76665 1.38514 -2.89800 1.33808 -2.79332 -0.79327 -2.94310 -0.79132 1.20873 -0.76372 -2.89213 1.39162 -2.94356 1.21121 -0.78822 1.33518 -0.79323 -2.79266 0.76668 -1.38514 2.89801 -1.33799 2.79338 0.79334 2.94317 0.79135 -1.20868 -0.00000 0.00000 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-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 -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 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00003 -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 0.00017 0.00020 0.00017 0.00020 0.00017 0.00020 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00000 -0.00001 -0.00000 0.00004 0.00005 0.00004 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 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 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 2.74636 2.06158 2.05656 2.06131 2.03736 2.59965 2.57542 2.56989 3.03332 2.50196 2.46544 1.87725 2.68228 3.03377 3.03383 2.91273 2.07658 2.92349 2.91292 2.07659 2.92345 2.90969 2.07758 2.07678 2.07862 2.07701 2.91144 2.90965 2.07758 2.07678 2.91138 2.07869 2.07701 2.07308 2.06622 2.06518 2.07346 1.91680 1.87877 1.91466 1.91735 1.91829 1.91759 2.31812 2.12115 1.84392 1.81810 2.57253 1.89255 2.23431 2.09364 1.95523 1.82105 1.98648 1.79907 1.67267 2.06450 2.06486 1.86243 1.86169 1.89996 1.91569 1.95602 1.85191 1.87431 2.00139 1.86581 1.91556 1.95601 1.85197 1.87418 2.00147 1.86595 2.01368 1.93026 1.87281 1.89794 1.89059 1.85119 1.87718 1.92794 2.01154 1.84738 1.89282 1.89953 2.01375 1.93020 1.87283 1.89798 1.89055 1.85116 2.01142 1.87718 1.92797 1.89285 1.89963 1.84734 1.99786 1.89901 1.91209 1.89912 1.91200 1.83677 1.99868 1.91011 1.90019 1.91005 1.90022 1.83765 1.08751 -2.04915 -3.10871 0.03782 -1.02267 2.12386 -3.14099 0.00047 0.00030 -3.14143 0.00393 3.14091 -3.13740 -0.00042 -0.00010 3.14157 -3.13962 -1.17553 1.18025 0.00183 1.96592 -1.96148 3.13775 0.00035 -0.00015 -0.00203 -2.12913 2.12523 -2.83059 -0.74958 1.28089 -0.97378 1.10723 3.13770 1.02935 3.11035 -1.14236 2.83083 0.75008 -1.28059 0.97434 -1.10641 -3.13708 -1.02927 -3.11002 1.14249 -0.90551 -3.06850 1.20303 -3.03599 1.08421 -0.92745 1.17671 -0.98627 -2.99793 -1.17108 3.10374 0.94216 2.99457 0.98620 -1.17538 0.91931 -1.08906 3.03255 0.90551 3.06854 -1.20304 3.03582 -1.08433 0.92727 -1.17675 0.98629 2.99789 -0.94230 1.17091 -3.10394 1.17516 -2.99482 -0.98648 -3.03278 -0.91957 1.08876 0.76369 2.89216 -1.39161 2.94353 -1.21117 0.78824 -1.33517 0.79331 2.79273 -0.76663 1.38515 -2.89798 1.33809 -2.79331 -0.79326 -2.94309 -0.79131 1.20874 -0.76372 -2.89214 1.39161 -2.94357 1.21120 -0.78823 1.33517 -0.79324 -2.79267 0.76667 -1.38515 2.89800 -1.33801 2.79336 0.79333 2.94316 0.79134 -1.20869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000423 0.000049 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.141233e-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 1 1 1 1 2 2 2 4 4 5 6 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4533 1.0909 1.0883 1.0908 1.0781 1.3757 1.3629 1.3599 1.6052 1.324 1.3047 0.9934 1.4194 1.6054 1.6054 1.5414 1.0989 1.547 1.5415 1.0989 1.547 1.5397 1.0994 1.099 1.1 1.0991 1.5407 1.5397 1.0994 1.099 1.5406 1.1 1.0991 1.097 1.0934 1.0928 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.8242 107.6455 109.7021 109.8563 109.9101 109.8697 132.8184 121.5328 105.6488 104.1696 147.3946 108.4358 128.0166 119.9566 112.0262 104.3388 113.8165 103.0805 95.8368 118.288 118.3084 106.709 106.6653 108.8601 109.761 112.0715 106.1068 107.3904 114.6714 106.903 109.7531 112.0712 106.1103 107.383 114.676 106.9111 115.3753 110.5956 107.3038 108.744 108.3231 106.0656 107.5542 110.4626 115.2528 105.8474 108.4503 108.8352 115.3793 110.592 107.3054 108.7461 108.3204 106.0637 115.2461 107.5543 110.4643 108.4523 108.8409 105.8449 114.469 108.8052 109.5545 108.8117 109.5495 105.2389 114.5156 109.4415 108.8728 109.4379 108.8748 105.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 22 28 29 22 28 29 22 28 29 27 30 31 27 30 31 27 30 31 19 32 33 19 32 33 19 32 33 21 34 35 21 34 35 21 34 35 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 62.2997 -117.4191 -178.1257 2.1556 -58.6043 121.6769 -179.9652 0.0265 0.0172 -179.9911 0.2237 179.9609 -179.7611 -0.024 -0.0058 179.9989 -179.8866 -67.3535 67.6251 0.1049 112.6381 -112.3834 179.781 0.0201 -0.0084 -0.116 -121.9904 121.7673 -162.1785 -42.9452 73.3919 -55.7912 63.4421 179.7792 58.9773 178.2106 -65.4523 162.1924 42.9738 -73.3749 55.8238 -63.3948 -179.7434 -58.973 -178.1916 65.4597 -51.8818 -175.8115 68.929 -173.9493 62.121 -53.1385 67.4208 -56.5089 -171.7684 -67.0976 177.8313 53.982 171.5766 56.5055 -67.3438 52.6728 -62.3983 173.7524 51.8815 175.8141 -68.9295 173.9394 -62.1279 53.1284 -67.4229 56.5097 171.7661 -53.9897 67.0881 -177.8428 67.3315 -171.5907 -56.5216 -173.7657 -52.6878 62.3813 43.7554 165.7083 -79.7338 168.6513 -69.3957 45.1622 -76.5001 45.4528 160.0107 -43.9256 79.3625 -166.043 76.6662 -160.0457 -45.4512 -168.6275 -45.3394 69.2551 -43.7577 -165.707 79.7342 -168.6535 69.3972 -45.1617 76.5005 -45.4489 -160.0077 43.9276 -79.3624 166.0439 -76.6614 160.0486 45.4549 168.6312 45.3413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.531642 0.000000 2.830820 1.078124 0.000000 3.607052 1.375676 2.251879 0.000000 1.453312 1.362853 2.134618 2.182039 0.000000 2.405550 2.227936 3.237059 2.232585 1.323981 0.000000 3.463592 2.158198 3.226398 1.359928 2.076202 1.304654 0.000000 4.778397 3.162769 4.143802 1.913861 3.372174 2.559029 1.316927 0.000000 5.562613 3.618769 4.465345 2.248255 4.118198 3.478477 2.182979 0.993398 0.000000 1.090942 2.876002 2.939331 4.037797 2.092284 3.102524 4.052703 5.330835 6.058254 0.000000 1.088286 3.366314 3.844707 4.205727 2.062848 2.447141 3.708863 5.000082 5.889504 1.783551 0.000000 1.090800 2.852449 2.894238 4.030329 2.090657 3.125518 4.066005 5.344783 6.066419 1.786196 1.783581 0.000000 5.211848 2.861707 3.461434 1.605159 3.784512 3.620983 2.409686 1.907825 1.419407 5.598670 5.785721 5.591080 0.000000 6.128442 3.763701 4.134297 2.756134 4.778519 4.722213 3.589532 3.051460 2.429473 6.261295 6.766315 6.610389 1.605402 0.000000 6.130896 3.765332 4.137647 2.756453 4.778609 4.720812 3.587718 3.049298 2.428813 6.633262 6.753906 6.258603 1.605431 2.611709 0.000000 7.546123 5.198191 5.615760 4.042529 6.146953 5.893550 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7.996038 8.698186 7.964602 3.583971 3.010581 3.010377 3.112817 3.958630 2.165364 3.112567 3.958464 2.165287 2.687307 3.287659 4.178244 3.040738 2.396106 1.092845 3.287323 4.178027 3.040732 2.396117 3.617186 1.929142 0.000000 6.939221 4.588630 4.125101 4.425086 5.951476 6.566517 5.761470 5.726893 5.243899 6.975516 7.902202 6.932181 3.862485 3.519419 3.519327 4.269330 4.278946 2.161293 4.269255 4.279034 2.161288 4.187230 4.494559 5.287444 2.383473 2.541532 1.097227 4.494487 5.287380 2.383540 2.541593 5.216719 3.619898 1.740869 0.000000 1.2729165 0.3503056 0.3326484 1 -620.081249008 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=2412574049. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 6.95D+01 2.79D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 8.43D+00 6.78D-01. 105 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.19D-01 4.25D-02. 105 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 7.83D-04 3.12D-03. 105 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 4.07D-06 2.13D-04. 105 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.66D-08 1.15D-05. 88 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 7.34D-11 8.60D-07. 10 vectors produced by pass 7 Test12= 1.42D-14 1.00D-09 XBig12= 3.20D-13 6.48D-08. 3 vectors produced by pass 8 Test12= 1.42D-14 1.00D-09 XBig12= 1.22D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 731 with 108 vectors. Isotropic polarizability for W= 0.000000 163.91 Bohr**3. 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0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66115 0.59208 0.76530 0.75454 0.57335 0.13796 0.36615 0.35131 0.00752 0.00887 0.00668 0.01379 0.00486 1.99611 0.68102 0.71915 0.71716 0.63748 0.43803 0.17416 0.21070 0.40779 0.00444 0.00903 0.00591 0.01014 0.01926 0.52376 0.27846 0.00201 0.00723 0.00342 1.99707 0.68870 0.82542 0.65603 0.55637 0.51009 0.13133 0.07875 0.31754 0.00490 0.00763 0.00902 0.01609 0.01113 1.99700 0.78729 0.83006 0.79946 0.87348 0.72824 0.32461 0.29533 0.53616 0.00710 0.00885 0.01213 0.01900 0.01780 1.99730 0.84004 0.73954 0.84298 0.74505 0.82909 0.20092 0.33885 0.44072 0.00822 0.01465 0.01047 0.01868 0.01928 1.99732 0.80630 0.80938 0.84968 0.77870 0.83821 0.32644 0.40347 0.52275 0.00655 0.01015 0.00701 0.01834 0.01373 0.39782 0.28049 0.02383 0.00500 0.00252 0.53943 0.61234 0.00491 0.00192 0.00096 0.52567 0.28388 0.00175 0.00456 0.00466 0.52269 0.27734 0.00199 0.00638 0.00272 0.52570 0.28477 0.00233 0.00259 0.00606 1.99738 0.53331 0.53307 0.38219 0.60148 0.25463 0.10140 0.13068 0.19862 0.01480 0.01072 0.01061 0.01924 0.00543 1.99727 0.64285 0.68298 0.68966 0.70769 0.57554 0.25172 0.26932 0.30302 0.00987 0.00499 0.00438 0.00885 0.00652 1.99727 0.64284 0.67475 0.66407 0.74147 0.57554 0.24667 0.24969 0.32767 0.00567 0.00581 0.00724 0.00888 0.00703 1.99688 0.64946 0.69035 0.70196 0.68461 0.57234 0.26972 0.32935 0.27884 0.00632 0.00883 0.00848 0.00827 0.00661 0.53349 0.38182 0.00284 0.00270 0.00640 1.99696 0.64922 0.69859 0.68987 0.68471 0.57769 0.32445 0.29175 0.27167 0.00881 0.00508 0.00949 0.00962 0.00558 1.99688 0.64945 0.68908 0.69620 0.69162 0.57235 0.26081 0.31671 0.30041 0.00929 0.00966 0.00333 0.01122 0.00502 0.53349 0.38179 0.00323 0.00402 0.00469 1.99696 0.64922 0.69663 0.68524 0.69130 0.57766 0.31948 0.25690 0.31147 0.00987 0.00344 0.00893 0.01166 0.00469 1.99685 0.64876 0.69500 0.70357 0.68619 0.57173 0.30328 0.32257 0.25452 0.00973 0.00646 0.00703 0.00861 0.00568 0.53166 0.36785 0.00330 0.00425 0.00358 0.53112 0.35871 0.00230 0.00584 0.00305 0.53159 0.36959 0.00641 0.00233 0.00245 0.53086 0.36242 0.00339 0.00422 0.00354 1.99686 0.64869 0.70759 0.69293 0.68429 0.56894 0.33520 0.29409 0.25114 0.01049 0.00485 0.00752 0.00813 0.00637 0.53165 0.36783 0.00274 0.00244 0.00596 0.53112 0.35873 0.00225 0.00652 0.00242 0.53158 0.36970 0.00664 0.00218 0.00236 0.53086 0.36241 0.00286 0.00230 0.00599 0.53226 0.35561 0.00583 0.00313 0.00220 0.53320 0.35293 0.00261 0.00636 0.00263 0.53257 0.34780 0.00674 0.00261 0.00228 0.53232 0.35767 0.00338 0.00537 0.00240 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 C C H C N N N H H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.239773 -0.030381 0.185116 0.189944 -0.236510 -0.045781 -0.388045 0.290344 -0.159561 0.179478 0.188865 0.178549 0.206446 -0.154663 -0.154583 -0.212032 0.072753 -0.223497 -0.212038 0.072782 -0.223434 -0.219979 0.089361 0.098986 0.087635 0.095560 -0.217103 0.089381 0.098968 0.087529 0.095577 0.100977 0.102269 0.108001 0.098858 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 14 15 16 18 19 21 22 27 C C C N N N B C C C C C C C C 0.307118 0.154735 0.189944 -0.236510 -0.045781 -0.097700 0.046885 -0.081910 -0.081800 -0.023685 -0.040302 -0.023689 -0.040329 -0.016733 -0.010244 0.00000 201.550 9.226 157.856 -10.153 -10.530 132.313 179.130 2.930 168.381 -5.840 -12.983 133.632 -1302.5095 -8.5554 -5.8787 0.0006 0.0007 0.0009 3.1845 50.0969 55.7552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1302.5094 50.0128 55.7084 70.7901 85.1218 138.3990 195.8490 203.9246 238.7300 253.8320 305.5341 340.8712 343.1290 383.8165 401.9455 416.6024 500.8579 556.8219 599.0265 666.1971 687.4278 699.6528 722.5132 731.0385 756.7839 795.6687 811.1241 823.5811 837.1076 865.2839 880.3268 912.6321 921.3844 960.6580 961.2310 1021.4221 1023.9614 1077.0692 1079.8398 1083.5111 1089.4519 1093.9938 1104.0901 1126.4484 1138.4953 1143.2343 1153.5487 1158.4709 1164.2966 1184.3004 1202.9619 1216.4629 1255.1787 1267.8493 1298.9554 1324.6558 1334.9018 1335.2218 1344.1021 1348.7705 1365.5207 1370.4526 1386.8783 1394.4121 1402.0661 1405.7607 1410.2330 1412.1560 1462.2741 1486.5161 1493.8591 1496.7970 1496.9378 1506.2529 1510.8327 1514.0000 1524.0412 1545.5620 1607.7145 1778.8612 1877.0153 3017.8773 3018.8487 3021.8317 3023.3064 3041.6319 3044.0325 3059.0122 3061.9408 3063.1044 3064.5259 3066.2356 3068.8442 3097.8960 3116.0468 3141.5826 3188.2321 3219.9336 3321.4025 1.1099 1.6635 1.6506 3.4413 4.4121 2.3562 3.1056 2.6287 3.3937 2.7838 2.7824 2.9508 3.0626 1.7129 4.0669 3.2953 1.9536 3.6215 4.4292 2.9103 1.4010 3.7653 1.6399 6.2179 2.9193 3.4552 1.8763 1.5399 2.9052 1.3904 2.3413 2.3073 1.5590 2.2130 3.0382 1.7427 1.9550 2.8428 2.5931 2.1085 1.7917 2.1831 1.9763 1.4915 1.5621 1.2866 1.6191 1.3201 1.0427 1.5989 1.1873 1.4693 1.6595 1.3833 1.2059 2.0099 3.7560 1.4919 1.4042 2.7509 1.3283 1.8209 1.3735 1.3473 1.3776 1.8633 1.4700 2.9106 1.4362 2.4303 1.0736 1.0870 1.0403 1.0874 1.0854 1.1020 1.2896 1.0866 5.3129 1.0868 1.0731 1.0648 1.0637 1.0610 1.0613 1.0808 1.0804 1.0949 1.1034 1.0980 1.0805 1.1026 1.0713 1.0332 1.0982 1.0906 1.1072 1.1056 1.1005 1.1095 0.0025 0.0030 0.0102 0.0188 0.0266 0.0702 0.0644 0.1140 0.1057 0.1530 0.2020 0.2125 0.1487 0.3871 0.3370 0.2887 0.6616 0.9364 0.7610 0.3901 1.0860 0.5044 1.9578 0.9851 1.2888 0.7273 0.6154 1.1995 0.6133 1.0690 1.1323 0.7798 1.2033 1.6540 1.0712 1.2077 1.9431 1.7815 1.4585 1.2530 1.5394 1.4194 1.1150 1.1929 0.9908 1.2694 1.0439 0.8328 1.3213 1.0123 1.2810 1.5404 1.3101 1.1989 2.0779 3.9434 1.5671 1.4946 2.9485 1.4593 2.0150 1.5565 1.5434 1.5955 2.1695 1.7225 3.4198 1.8093 3.1640 1.4116 1.4348 1.3735 1.4536 1.4597 1.4883 1.7648 1.5293 8.0910 2.0263 2.2276 5.7136 5.7115 5.7085 5.7155 5.8910 5.8982 6.0367 6.0950 6.0696 5.9785 6.1077 5.9445 5.8421 6.2826 6.3418 6.6308 6.7539 7.1529 4280.4017 1.0216 0.2436 1.3162 5.2152 0.0106 0.8687 0.5137 0.1922 3.7529 0.1660 0.0073 0.8204 0.0349 0.0205 1.2915 0.8666 1.4534 0.0298 5.1477 1.0108 2.5076 15.1333 0.9028 47.3717 26.0343 2.3041 23.2494 0.9837 0.0022 15.3515 8.8868 7.8931 0.7347 96.7183 1.3500 7.1990 11.6733 38.2339 10.9315 15.3323 0.6890 19.6364 0.0344 62.4999 3.3049 49.3589 1.3298 0.0097 104.3186 19.9253 8.7366 14.0525 1.2696 1.2813 18.6346 3.7789 2.5660 2.8133 61.3164 0.0419 12.4075 4.1433 6.4231 0.4461 0.8113 0.0117 8.5665 7.7791 20.2138 0.1272 0.2598 15.1550 5.2561 2.2721 11.6885 5.5701 8.3838 5.6770 479.6272 263.2419 27.6408 41.4958 51.9397 45.1771 213.2464 72.1012 72.4204 23.7454 147.6904 54.2921 18.8361 60.4134 24.2769 77.0264 79.6229 5.8506 0.4058 1.5994 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.00 0.02 -0.01 -0.03 -0.04 0.01 0.91 0.26 -0.17 0.11 -0.23 0.06 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 -0.04 0.06 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.05 0.15 -0.01 -0.01 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.04 -0.00 -0.01 -0.04 -0.01 -0.01 -0.05 0.11 -0.29 0.52 -0.03 -0.08 -0.29 -0.02 0.54 0.30 -0.01 -0.02 -0.05 -0.05 -0.02 -0.02 0.04 0.00 -0.03 -0.05 0.00 0.04 -0.09 -0.03 -0.03 -0.05 -0.02 -0.02 0.05 0.02 0.02 0.08 0.00 -0.06 0.05 -0.00 -0.04 0.01 0.02 0.06 -0.07 0.00 0.06 -0.05 -0.00 0.03 -0.06 -0.03 -0.06 -0.08 -0.01 0.00 0.00 -0.00 -0.01 0.08 0.03 0.04 0.05 0.02 0.02 0.05 -0.01 -0.07 0.08 0.01 -0.02 0.01 0.03 0.09 0.01 0.02 0.07 0.01 0.01 0.03 0.00 -0.01 -0.02 0.01 0.04 0.08 0.00 -0.01 -0.04 0.01 -0.01 -0.05 -0.00 -0.03 -0.08 0.01 0.02 0.05 0.00 0.02 0.06 -0.00 -0.01 -0.02 -0.00 -0.02 -0.04 -0.01 -0.03 -0.08 0.03 0.40 -0.28 0.06 0.18 0.58 -0.06 -0.45 -0.03 -0.00 -0.03 -0.07 -0.05 -0.04 -0.02 0.05 0.01 -0.05 -0.04 -0.02 0.03 -0.09 -0.08 -0.04 -0.05 -0.04 0.00 0.05 0.04 -0.00 0.08 0.02 -0.08 0.04 0.02 -0.03 0.01 0.02 0.05 -0.08 -0.03 0.07 -0.05 -0.03 0.00 -0.06 -0.06 -0.03 -0.08 -0.05 0.04 -0.01 0.00 0.02 0.08 0.07 0.02 0.06 0.04 -0.03 0.04 0.00 -0.06 0.07 0.05 -0.01 0.01 0.04 0.07 0.00 0.04 0.08 -0.01 0.02 0.06 -0.02 -0.00 0.02 -0.04 -0.17 0.06 -0.09 -0.03 0.01 -0.15 -0.05 0.02 -0.06 0.04 -0.02 -0.03 -0.08 0.03 0.04 -0.04 0.02 0.01 0.02 -0.00 0.02 0.08 -0.03 -0.01 0.11 -0.04 -0.07 -0.14 0.02 0.04 -0.18 0.13 -0.08 -0.25 0.06 -0.06 0.10 -0.04 -0.04 0.07 -0.03 -0.03 0.08 -0.03 -0.06 -0.05 0.03 -0.08 0.11 -0.03 0.09 0.10 -0.05 -0.05 -0.05 0.01 -0.07 0.12 -0.04 0.10 0.12 -0.04 -0.01 -0.14 0.05 -0.02 -0.08 0.03 -0.16 -0.05 0.06 0.08 0.18 -0.12 0.11 0.06 -0.02 0.20 0.07 -0.04 -0.01 -0.06 0.03 -0.16 -0.06 -0.01 0.11 0.22 -0.04 0.13 0.07 -0.04 -0.07 -0.25 0.09 0.12 -0.16 0.05 0.24 -0.07 0.01 0.33 0.14 -0.07 -0.01 -0.03 -0.12 -0.02 -0.08 -0.24 -0.04 -0.16 -0.51 -0.00 -0.02 -0.04 -0.00 -0.01 -0.05 0.02 0.08 0.26 0.02 0.08 0.26 0.02 0.06 0.19 -0.00 -0.01 -0.03 -0.06 -0.18 0.01 -0.04 -0.09 -0.35 0.07 0.17 -0.10 -0.00 -0.02 -0.05 -0.00 -0.06 -0.01 -0.00 0.04 -0.05 -0.00 -0.08 -0.03 0.00 -0.11 -0.02 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AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7662,-.9597,.0757;-.5489,-1.8462,.5892;-.2057,-2.8285,.8713;-1.7987,-1.2747,.5264;.3202,-.874,.193;-.302,.2547,-.11;-1.5635,-.0063,.0959;-2.8498,.2745,.1287;-3.7285,-.1357,.3441;2.0331,-1.7097,-.6701;2.1304,.0174,-.2358;2.1983,-1.2258,1.0413;-3.3798,-1.4544,.737;-4.1693,-2.4518,-.2423;-3.9313,-1.6503,2.232;-5.6804,-2.1539,-.1818;-3.8538,-2.3386,-1.2888;-3.7753,-3.8828,.194;-5.4445,-1.3592,2.2714;-3.4469,-.9673,2.9436;-3.539,-3.0874,2.6493;-6.2898,-2.1177,1.2317;-6.2418,-2.8773,-.7902;-5.8393,-1.1732,-.6518;-2.7083,-4.018,-.0365;-4.3098,-4.6295,-.4099;-3.9957,-4.1993,1.6857;-5.8512,-1.5611,3.2726;-5.5745,-.2811,2.1021;-2.4423,-3.1227,2.7269;-3.9184,-3.3123,3.6561;-7.2826,-1.6543,1.177;-6.4679,-3.1388,1.5797;-5.0521,-4.4192,1.8586;-3.4629,-5.1256,1.9345; NProcShared=64 Mem=60GB OldChk=QHBbicyclo-TS1_DZ.chk Chk=QHBbicyclo-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 QHBbicyclo-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBbicyclo-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. 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1.92823 1.87331 1.89870 1.89168 1.85126 1.87802 1.92534 2.01138 1.84712 1.89454 1.90006 2.01343 1.92818 1.87333 1.89873 1.89167 1.85122 2.01129 1.87804 1.92533 1.89457 1.90017 1.84707 1.99833 1.89851 1.91203 1.89860 1.91192 1.83749 1.99965 1.90988 1.89966 1.90985 1.89967 1.83816 1.11221 -2.02023 -3.08428 0.06647 -0.99927 2.15147 -3.14133 0.00080 0.00039 -3.14066 0.00804 3.14110 -3.13367 -0.00060 -0.00007 3.14122 -3.14053 -1.17320 1.17607 0.00161 1.96894 -1.96497 3.13435 0.00055 -0.00029 -0.00193 -2.12926 2.12565 -2.83348 -0.75357 1.27835 -0.97260 1.10731 3.13923 1.03223 3.11214 -1.13913 2.83371 0.75408 -1.27809 0.97310 -1.10652 -3.13869 -1.03221 -3.11184 1.13918 -0.90614 -3.06824 1.20398 -3.03505 1.08603 -0.92493 1.17919 -0.98291 -2.99387 -1.17566 3.10036 0.94031 2.98882 0.98165 -1.17839 0.91522 -1.09195 3.03119 0.90626 3.06840 -1.20389 3.03496 -1.08609 0.92481 -1.17914 0.98300 2.99390 -0.94027 1.17569 -3.10038 1.17834 -2.98888 -0.98177 -3.03126 -0.91529 1.09181 0.76158 2.88932 -1.39389 2.93912 -1.21633 0.78364 -1.33853 0.78921 2.78918 -0.76323 1.38880 -2.89414 1.34377 -2.78738 -0.78715 -2.93654 -0.78451 1.21573 -0.76169 -2.88938 1.39385 -2.93922 1.21627 -0.78368 1.33848 -0.78922 -2.78917 0.76316 -1.38889 2.89407 -1.34382 2.78731 0.78709 2.93648 0.78442 -1.21580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000416 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.342439e-11 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 1 1 1 1 2 2 2 4 4 5 6 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4538 1.0898 1.0873 1.0896 1.0768 1.3741 1.3613 1.3583 1.6052 1.3199 1.3022 1.0034 1.4148 1.6039 1.604 1.5404 1.0979 1.546 1.5405 1.0979 1.546 1.5386 1.0983 1.098 1.0988 1.098 1.5395 1.5386 1.0983 1.098 1.5395 1.0988 1.098 1.0959 1.092 1.0914 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.7656 107.714 109.5773 109.8372 110.0646 109.8457 132.8421 121.4628 105.695 104.134 147.5443 108.3217 127.8685 120.2187 111.9111 104.5578 113.702 103.0363 96.0107 118.2075 118.2327 106.7973 106.7543 108.7591 109.7591 112.0071 106.309 107.3736 114.5508 106.9003 109.7495 112.0053 106.3159 107.3666 114.5533 106.9095 115.3579 110.4795 107.3326 108.7875 108.3855 106.0695 107.6027 110.314 115.2436 105.8319 108.5491 108.8654 115.3608 110.4766 107.3341 108.7891 108.3846 106.0668 115.2384 107.6038 110.3131 108.5506 108.8717 105.8292 114.4956 108.7765 109.5512 108.7816 109.5447 105.2804 114.5715 109.428 108.8427 109.4262 108.8431 105.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 22 28 29 22 28 29 22 28 29 27 30 31 27 30 31 27 30 31 19 32 33 19 32 33 19 32 33 21 34 35 21 34 35 21 34 35 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 63.713 -115.7646 -176.7279 3.7944 -57.2658 123.2565 -179.9851 0.0457 0.0221 -179.9471 0.4584 179.9718 -179.5478 -0.0343 -0.004 179.9786 -179.9387 -67.2192 67.3842 0.0927 112.8122 -112.5844 179.5869 0.0313 -0.0164 -0.1105 -121.9975 121.7906 -162.3464 -43.1766 73.2439 -55.7259 63.444 179.8644 59.1423 178.3122 -65.2674 162.3594 43.2056 -73.2292 55.7548 -63.3989 -179.8337 -59.1414 -178.2951 65.2701 -51.9179 -175.7973 68.9828 -173.8955 62.2251 -52.9947 67.5628 -56.3166 -171.5364 -67.3604 177.6375 53.8761 171.2467 56.2447 -67.5168 52.4381 -62.564 173.6746 51.925 175.8064 -68.9776 173.8904 -62.2281 52.9879 -67.5595 56.322 171.538 -53.8737 67.3622 -177.6389 67.5137 -171.2504 -56.2515 -173.6785 -52.4426 62.5563 43.6355 165.5461 -79.8641 168.3992 -69.6902 44.8995 -76.6919 45.2187 159.8085 -43.7301 79.5724 -165.8223 76.992 -159.7056 -45.1002 -168.2517 -44.9493 69.656 -43.6416 -165.5494 79.8615 -168.4049 69.6873 -44.9018 76.689 -45.2188 -159.8079 43.7261 -79.5774 165.8181 -76.995 159.7015 45.097 168.2478 44.9444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 5 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 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 6 No pseudopotential on this center. 22 6 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 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 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 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 2.531642 0.000000 2.830820 1.078124 0.000000 3.607052 1.375676 2.251879 0.000000 1.453312 1.362853 2.134618 2.182039 0.000000 2.405550 2.227936 3.237059 2.232585 1.323981 0.000000 3.463592 2.158198 3.226398 1.359928 2.076202 1.304654 0.000000 4.778397 3.162769 4.143802 1.913861 3.372174 2.559029 1.316927 0.000000 5.562613 3.618769 4.465345 2.248255 4.118198 3.478477 2.182979 0.993398 0.000000 1.090942 2.876002 2.939331 4.037797 2.092284 3.102524 4.052703 5.330835 6.058254 0.000000 1.088286 3.366314 3.844707 4.205727 2.062848 2.447141 3.708863 5.000082 5.889504 1.783551 0.000000 1.090800 2.852449 2.894238 4.030329 2.090657 3.125518 4.066005 5.344783 6.066419 1.786196 1.783581 0.000000 5.211848 2.861707 3.461434 1.605159 3.784512 3.620983 2.409686 1.907825 1.419407 5.598670 5.785721 5.591080 0.000000 6.128442 3.763701 4.134297 2.756134 4.778519 4.722213 3.589532 3.051460 2.429473 6.261295 6.766315 6.610389 1.605402 0.000000 6.130896 3.765332 4.137647 2.756453 4.778609 4.720812 3.587718 3.049298 2.428813 6.633262 6.753906 6.258603 1.605431 2.611709 0.000000 7.546123 5.198191 5.615760 4.042529 6.146953 5.893550 4.651602 3.742409 2.856446 7.741690 8.107110 8.026902 2.574163 1.541352 3.023139 0.000000 5.945433 3.833002 4.267911 2.941177 4.665082 4.553125 3.549986 3.137784 2.744949 5.952683 6.516925 6.579983 2.260675 1.098880 3.588268 2.143774 0.000000 6.266337 3.835849 3.783209 3.289330 5.081908 5.410725 4.464147 4.259558 3.750367 6.261539 7.090379 6.592552 2.519667 1.547046 3.026826 2.599961 2.142302 0.000000 7.548148 5.199397 5.618250 4.042756 6.147061 5.892461 4.650222 3.740636 2.855831 8.043019 8.096891 7.742311 2.574144 3.022994 1.541452 2.589496 4.020501 3.670209 0.000000 5.949923 3.835923 4.273705 2.941782 4.665377 4.550682 3.546847 3.134072 2.743786 6.606167 6.494992 5.962753 2.260701 3.588260 1.098885 4.020547 4.467609 4.020984 2.143768 0.000000 6.268647 3.837395 3.786803 3.289578 5.081933 5.409457 4.462667 4.258016 3.749966 6.630655 7.078553 6.242462 2.519732 3.026981 1.547025 3.670473 4.021021 2.591723 2.600094 2.142394 0.000000 8.220455 5.783086 6.136096 4.623613 6.805650 6.578927 5.299529 4.332731 3.357974 8.547161 8.809714 8.536934 3.025329 2.603975 2.604099 1.539741 3.512208 3.242692 1.539720 3.512228 3.242932 0.000000 8.279850 5.947731 6.260862 4.903406 6.931075 6.749421 5.560056 4.720624 3.888410 8.357793 8.875853 8.793071 3.542391 2.185560 3.997204 1.099410 2.498283 2.839627 3.509096 5.039947 4.379453 2.160425 0.000000 7.643149 5.475456 6.066054 4.210052 6.224266 5.744052 4.494700 3.412031 2.554093 7.890652 8.068800 8.214114 2.838437 2.142710 3.490552 1.098983 2.388688 3.509576 2.955547 4.323493 4.455605 2.154648 1.756471 0.000000 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-0.00426 0.00468 0.00572 0.01159 1.13230 0.85419 0.16562 0.11415 0.19582 0.61687 0.37246 0.29025 0.42502 0.19225 0.01999 0.14657 0.15486 -0.23217 -0.02712 0.12222 0.02655 0.03132 0.02357 0.02184 0.03845 0.01197 1.10435 0.88497 0.20677 0.20942 0.21674 0.72307 0.50150 0.50829 0.50874 0.49486 0.26144 0.27448 0.37124 -0.60295 -0.06938 -0.06216 0.06598 0.01556 0.00847 0.00742 0.01439 0.01147 1.10435 0.88497 0.20397 0.20039 0.22857 0.72305 0.49491 0.48683 0.53676 0.49490 0.26715 0.28555 0.35465 -0.60341 -0.05548 -0.02065 0.00996 0.00935 0.01005 0.01186 0.01413 0.01190 1.10437 0.88495 0.20926 0.21547 0.20784 0.73497 0.50709 0.50934 0.50252 0.47177 0.24528 0.34822 0.26917 0.41378 -0.00872 0.05604 -0.02217 0.00981 0.01408 0.01283 0.01243 0.01032 0.27475 0.48438 0.07066 -0.06051 0.00533 0.00515 0.01190 1.10438 0.88490 0.21430 0.20954 0.20760 0.73432 0.50779 0.50438 0.50440 0.48504 0.34002 0.28170 0.25391 0.34864 0.01026 0.04271 -0.03768 0.01349 0.00822 0.01507 0.01416 0.00859 1.10437 0.88495 0.20859 0.21300 0.21097 0.73497 0.50798 0.50703 0.50394 0.47177 0.22678 0.31980 0.31612 0.41280 -0.02225 0.02233 0.02514 0.01398 0.01515 0.00515 0.01701 0.00819 0.27475 0.48440 0.07065 -0.06038 0.00604 0.00747 0.00888 1.10438 0.88490 0.21347 0.20715 0.21082 0.73431 0.50694 0.50716 0.50246 0.48505 0.33095 0.21536 0.32937 0.34869 -0.00298 -0.01067 0.03003 0.01484 0.00531 0.01387 0.01772 0.00779 1.10434 0.88493 0.21187 0.21636 0.20759 0.73327 0.50381 0.51149 0.50865 0.47163 0.33645 0.32571 0.21680 -0.15369 0.03556 -0.01844 -0.06509 0.01555 0.01024 0.01132 0.01260 0.00847 0.27401 0.48680 0.06370 -0.00590 0.00642 0.00815 0.00687 0.27431 0.48524 0.06226 -0.00979 0.00461 0.01091 0.00579 0.27473 0.48420 0.07821 0.01061 0.01184 0.00464 0.00481 0.27382 0.48398 0.06121 -0.01693 0.00664 0.00796 0.00685 1.10434 0.88490 0.21814 0.21092 0.20677 0.73345 0.51278 0.50364 0.50741 0.46715 0.34687 0.31576 0.21567 0.03075 0.01676 0.03043 -0.05657 0.01648 0.00819 0.01201 0.01186 0.00949 0.27401 0.48679 0.06370 -0.00595 0.00546 0.00493 0.01106 0.27431 0.48523 0.06227 -0.00982 0.00455 0.01199 0.00477 0.27472 0.48425 0.07800 0.00893 0.01220 0.00451 0.00457 0.27382 0.48395 0.06108 -0.01708 0.00567 0.00470 0.01108 0.27428 0.48696 0.05311 -0.03049 0.01096 0.00616 0.00458 0.27644 0.48481 0.08205 0.01308 0.00499 0.01201 0.00529 0.27636 0.48199 0.07890 0.00959 0.01272 0.00501 0.00463 0.27427 0.48753 0.05416 -0.01799 0.00662 0.01010 0.00494 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 C C H C N N N H H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.356702 -0.353166 0.277215 -0.769446 0.361895 -0.327330 0.139589 0.372556 -0.157652 0.207948 0.219776 0.202573 0.303043 0.345358 0.346239 -0.708677 0.208325 -0.655726 -0.707761 0.208204 -0.656930 -0.089423 0.159941 0.166678 0.130976 0.176462 -0.307195 0.160005 0.166699 0.132822 0.176782 0.194441 0.121325 0.130787 0.180368 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.373401 -0.362490 -0.351351 -0.332649 -0.306905 0.032763 0.034415 0.046138 0.053388 0.055743 1.397848 1.371130 1.298522 1.431405 1.354569 1.643457 0.144363 0.147058 0.119560 0.257666 6.174241878531D+02 6.2774 -0.9892 -0.2962 6.3618 -107.1615 -95.3791 -97.9131 -11.4538 4.2733 0.5365 -7.0103 4.7722 2.2381 -11.4538 4.2733 0.5365 925.4123 530.9173 -242.5514 302.5508 210.0246 -94.9432 292.8322 180.7029 -77.9686 -6.2529 -8566.9738 -3058.2117 -1139.7375 -2119.4935 1022.8491 -2014.0333 549.0250 973.6219 563.5242 -1935.6334 -1598.6734 -703.8289 203.2526 328.7864 -670.6306 0 -620.213976 4.503E-9 1.409E-6 -5.2119762,3.5479788,1.6639974,-8.5156294,3.1770644,0.3988738 C01 [X(C11H20B1N3)] 2.4697144 -0.3891999 -0.1165147 -0.000000269 0.000000822 0.000000843 -0.000000076 0.000000545 -0.000000047 0.000000069 0.000000119 -0.000001377 -0.000000191 0.000000484 0.000000819 0.000000143 0.000001109 0.000001093 -0.000000253 0.000001693 0.000002439 -0.000000362 0.000001166 0.000002316 -0.000000190 0.000000897 0.000003008 -0.000000186 0.000000606 0.000002561 -0.000000119 0.000002502 -0.000000371 -0.000000399 0.000001735 0.000001915 0.000000082 0.000000156 0.000000334 -0.000000115 0.000000437 0.000000707 -0.000000096 0.000001367 -0.000000366 0.000000163 -0.000001797 0.000000596 -0.000000094 0.000001265 0.000000191 -0.000000267 0.000002766 -0.000000300 -0.000000020 0.000000943 -0.000002271 0.000000199 -0.000001876 0.000001159 0.000000228 -0.000002610 0.000001399 0.000000291 -0.000002218 -0.000001301 0.000000055 -0.000000546 0.000000301 -0.000000192 0.000001977 -0.000000671 -0.000000275 0.000001857 0.000001443 -0.000000005 0.000001171 -0.000002623 -0.000000072 0.000001596 -0.000003157 0.000000271 -0.000001071 -0.000002632 0.000000277 -0.000003195 0.000000983 0.000000045 -0.000001645 0.000002582 0.000000297 -0.000002333 -0.000001443 0.000000397 -0.000003579 -0.000001518 0.000000002 -0.000000545 0.000001035 0.000000072 -0.000001055 -0.000000955 0.000000253 -0.000001392 -0.000002779 0.000000335 -0.000001352 -0.000003911 184.94879999999995 AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7637,-.9622,.0748;-.5502,-1.8433,.59;-.2058,-2.8235,.8729;-1.7993,-1.274,.5264;.3176,-.8722,.194;-.3052,.2514,-.109;-1.565,-.0074,.0954;-2.8432,.2771,.1259;-3.7304,-.1377,.3437;2.0257,-1.6935,-.6896;2.1338,.0194,-.2114;2.1916,-1.2538,1.0334;-3.3808,-1.4513,.736;-4.1676,-2.4515,-.2404;-3.9308,-1.6496,2.2296;-5.6783,-2.1561,-.1812;-3.8522,-2.3386,-1.2859;-3.7752,-3.8819,.1955;-5.4433,-1.3602,2.2701;-3.4473,-.9664,2.9401;-3.54,-3.0853,2.6493;-6.2875,-2.1186,1.2312;-6.2359,-2.8823,-.7877;-5.8391,-1.1782,-.6538;-2.7105,-4.0202,-.0383;-4.3133,-4.6253,-.4074;-3.9941,-4.1972,1.6864;-5.8469,-1.5643,3.271;-5.5748,-.2829,2.1034;-2.4449,-3.1207,2.7326;-3.9241,-3.3066,3.6539;-7.2788,-1.6548,1.1755;-6.4659,-3.1381,1.5794;-5.0487,-4.419,1.8595;-3.4593,-5.1211,1.9351; Gaussian 16 GINC-IRENE3363 ZOUBRITL QHBbicyclo-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 0 184.94879999999995 AuxInfo=1/0/N:1,22,27,16,19,18,21,2,14,15,4,13,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHHB4CCCHCCHCCHHHHCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;;s1;s1;s1;s4s9;s13;s13;s14;s14;s14;s15;s15;s15;s16s19;s16;s16;s18;s18;s18s21;s19;s19;s21;s21;s22;s22;s27;s27;/rC:1.7637,-.9622,.0748;-.5502,-1.8433,.59;-.2058,-2.8235,.8729;-1.7993,-1.274,.5264;.3176,-.8722,.194;-.3052,.2514,-.109;-1.565,-.0074,.0954;-2.8432,.2771,.1259;-3.7304,-.1377,.3437;2.0257,-1.6935,-.6896;2.1338,.0194,-.2114;2.1916,-1.2538,1.0334;-3.3809,-1.4513,.736;-4.1676,-2.4515,-.2404;-3.9308,-1.6496,2.2296;-5.6783,-2.1561,-.1812;-3.8522,-2.3386,-1.2859;-3.7752,-3.8819,.1955;-5.4433,-1.3602,2.2701;-3.4473,-.9664,2.9401;-3.54,-3.0853,2.6493;-6.2875,-2.1186,1.2312;-6.2359,-2.8823,-.7877;-5.8391,-1.1782,-.6538;-2.7105,-4.0202,-.0383;-4.3133,-4.6253,-.4074;-3.9941,-4.1972,1.6864;-5.8469,-1.5643,3.271;-5.5748,-.2829,2.1034;-2.4449,-3.1207,2.7326;-3.9241,-3.3066,3.6539;-7.2788,-1.6548,1.1755;-6.4659,-3.1381,1.5794;-5.0487,-4.419,1.8595;-3.4593,-5.1211,1.9351; QHBbicyclo-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 1 1 1 1 2 2 2 4 4 5 6 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4538 1.0898 1.0873 1.0896 1.0768 1.3741 1.3613 1.3583 1.6052 1.3199 1.3022 1.0034 1.4148 1.6039 1.604 1.5404 1.0979 1.546 1.5405 1.0979 1.546 1.5386 1.0983 1.098 1.0988 1.098 1.5395 1.5386 1.0983 1.098 1.5395 1.0988 1.098 1.0959 1.092 1.0914 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.7656 107.714 109.5773 109.8372 110.0646 109.8457 132.8421 121.4628 105.695 104.134 147.5443 108.3217 127.8685 120.2187 111.9111 104.5578 113.702 103.0363 96.0107 118.2075 118.2327 106.7973 106.7543 108.7591 109.7591 112.0071 106.309 107.3736 114.5508 106.9003 109.7495 112.0053 106.3159 107.3666 114.5533 106.9095 115.3579 110.4795 107.3326 108.7875 108.3855 106.0695 107.6027 110.314 115.2436 105.8319 108.5491 108.8654 115.3608 110.4766 107.3341 108.7891 108.3846 106.0668 115.2384 107.6038 110.3131 108.5506 108.8717 105.8292 114.4956 108.7765 109.5512 108.7816 109.5447 105.2804 114.5715 109.428 108.8427 109.4262 108.8431 105.3187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 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-52.4426 62.5563 43.6355 165.5461 -79.8641 168.3992 -69.6902 44.8995 -76.6919 45.2187 159.8085 -43.7301 79.5724 -165.8223 76.992 -159.7056 -45.1002 -168.2517 -44.9493 69.656 -43.6416 -165.5494 79.8615 -168.4049 69.6873 -44.9018 76.689 -45.2188 -159.8079 43.7261 -79.5774 165.8181 -76.995 159.7015 45.097 168.2478 44.9444 -69.6602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.13792 0.00022 0.00238 0.00349 0.00427 0.00457 0.00553 0.00787 0.00991 0.01051 0.01593 0.01687 0.01715 0.02008 0.02483 0.02890 0.03340 0.03556 0.03594 0.03698 0.03792 0.03804 0.03863 0.04055 0.04137 0.04197 0.04610 0.04740 0.04901 0.04915 0.05041 0.05504 0.05772 0.05918 0.06010 0.06026 0.06323 0.06422 0.06505 0.07036 0.07290 0.07539 0.07585 0.07641 0.07924 0.08692 0.09024 0.09221 0.10161 0.10207 0.10768 0.12362 0.13484 0.14974 0.15036 0.16321 0.16478 0.17994 0.18062 0.19532 0.19839 0.20048 0.20992 0.22578 0.23345 0.24489 0.24884 0.26101 0.26588 0.26885 0.27020 0.27679 0.29770 0.30256 0.32036 0.32086 0.32168 0.32240 0.32247 0.32321 0.32770 0.32851 0.32861 0.33003 0.33039 0.33536 0.33939 0.34642 0.34870 0.35098 0.35733 0.37407 0.37903 0.39757 0.45732 0.46217 0.55456 0.58051 0.78072 R12 A11 A12 R13 A18 1 0.85432 0.24275 -0.19984 -0.18414 0.13823 A19 A17 D42 D33 A22 Angle between quadratic step and forces= 81.34 degrees. 1 2 0.00004533 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 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 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 2.74725 2.05948 2.05474 2.05896 2.03490 2.59670 2.57245 2.56682 3.03342 2.49417 2.46076 1.89608 2.67354 3.03101 3.03103 2.91094 2.07465 2.92152 2.91112 2.07465 2.92149 2.90752 2.07551 2.07486 2.07644 2.07499 2.90924 2.90749 2.07551 2.07487 2.90918 2.07652 2.07500 2.07094 2.06353 2.06254 2.07137 1.91577 1.87996 1.91248 1.91702 1.92099 1.91717 2.31853 2.11993 1.84473 1.81748 2.57513 1.89057 2.23173 2.09821 1.95322 1.82488 1.98447 1.79832 1.67570 2.06311 2.06355 1.86396 1.86321 1.89821 1.91566 1.95489 1.85544 1.87402 1.99929 1.86576 1.91549 1.95486 1.85556 1.87390 1.99933 1.86592 2.01338 1.92823 1.87331 1.89870 1.89168 1.85126 1.87802 1.92534 2.01138 1.84712 1.89454 1.90006 2.01343 1.92818 1.87333 1.89873 1.89167 1.85122 2.01129 1.87804 1.92533 1.89457 1.90017 1.84707 1.99833 1.89851 1.91203 1.89860 1.91192 1.83749 1.99965 1.90988 1.89966 1.90985 1.89967 1.83816 1.11200 -2.02047 -3.08448 0.06623 -0.99948 2.15123 -3.14133 0.00080 0.00039 -3.14067 0.00800 3.14110 -3.13370 -0.00060 -0.00007 3.14122 -3.14052 -1.17320 1.17608 0.00162 1.96894 -1.96497 3.13438 0.00055 -0.00029 -0.00193 -2.12926 2.12565 -2.83348 -0.75357 1.27835 -0.97260 1.10731 3.13923 1.03223 3.11213 -1.13913 2.83371 0.75408 -1.27809 0.97310 -1.10652 -3.13869 -1.03221 -3.11184 1.13918 -0.90614 -3.06824 1.20398 -3.03505 1.08603 -0.92493 1.17919 -0.98291 -2.99388 -1.17566 3.10036 0.94031 2.98882 0.98165 -1.17839 0.91522 -1.09195 3.03119 0.90626 3.06840 -1.20389 3.03496 -1.08609 0.92481 -1.17913 0.98300 2.99390 -0.94027 1.17569 -3.10038 1.17834 -2.98888 -0.98177 -3.03126 -0.91530 1.09181 0.76158 2.88932 -1.39389 2.93912 -1.21632 0.78364 -1.33853 0.78922 2.78918 -0.76323 1.38880 -2.89414 1.34376 -2.78739 -0.78715 -2.93655 -0.78451 1.21573 -0.76169 -2.88938 1.39385 -2.93922 1.21627 -0.78368 1.33848 -0.78922 -2.78917 0.76316 -1.38889 2.89407 -1.34382 2.78732 0.78709 2.93648 0.78443 -1.21580 -0.00000 -0.00000 -0.00000 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-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 0.00019 0.00022 0.00019 0.00022 0.00018 0.00022 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 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 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 2.74725 2.05948 2.05474 2.05896 2.03490 2.59670 2.57245 2.56682 3.03342 2.49417 2.46076 1.89608 2.67354 3.03101 3.03103 2.91094 2.07465 2.92152 2.91112 2.07465 2.92149 2.90752 2.07551 2.07486 2.07644 2.07499 2.90924 2.90749 2.07551 2.07487 2.90918 2.07652 2.07500 2.07094 2.06353 2.06254 2.07137 1.91578 1.87996 1.91248 1.91702 1.92099 1.91717 2.31853 2.11993 1.84473 1.81748 2.57514 1.89057 2.23173 2.09821 1.95322 1.82488 1.98448 1.79832 1.67570 2.06311 2.06355 1.86396 1.86321 1.89820 1.91566 1.95489 1.85544 1.87402 1.99929 1.86576 1.91549 1.95486 1.85556 1.87390 1.99933 1.86592 2.01338 1.92823 1.87331 1.89870 1.89168 1.85126 1.87802 1.92534 2.01138 1.84712 1.89454 1.90006 2.01343 1.92818 1.87333 1.89873 1.89167 1.85122 2.01129 1.87804 1.92533 1.89457 1.90017 1.84707 1.99833 1.89851 1.91203 1.89860 1.91192 1.83749 1.99965 1.90988 1.89966 1.90985 1.89967 1.83816 1.11219 -2.02025 -3.08430 0.06645 -0.99929 2.15145 -3.14133 0.00080 0.00039 -3.14067 0.00803 3.14110 -3.13367 -0.00060 -0.00007 3.14122 -3.14053 -1.17320 1.17607 0.00161 1.96894 -1.96497 3.13435 0.00055 -0.00029 -0.00193 -2.12926 2.12565 -2.83348 -0.75357 1.27835 -0.97260 1.10731 3.13923 1.03223 3.11214 -1.13913 2.83371 0.75408 -1.27809 0.97310 -1.10652 -3.13869 -1.03221 -3.11184 1.13918 -0.90614 -3.06824 1.20398 -3.03505 1.08603 -0.92493 1.17919 -0.98291 -2.99387 -1.17566 3.10036 0.94031 2.98882 0.98165 -1.17839 0.91522 -1.09195 3.03119 0.90626 3.06840 -1.20389 3.03496 -1.08609 0.92481 -1.17914 0.98300 2.99390 -0.94027 1.17569 -3.10038 1.17834 -2.98888 -0.98177 -3.03126 -0.91529 1.09182 0.76158 2.88932 -1.39389 2.93912 -1.21633 0.78364 -1.33853 0.78921 2.78918 -0.76323 1.38880 -2.89414 1.34377 -2.78738 -0.78714 -2.93654 -0.78451 1.21573 -0.76169 -2.88938 1.39385 -2.93922 1.21627 -0.78368 1.33848 -0.78922 -2.78917 0.76316 -1.38889 2.89407 -1.34382 2.78731 0.78709 2.93648 0.78442 -1.21580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000376 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.062585e-11 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 1 1 1 1 2 2 2 4 4 5 6 8 9 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 21 21 21 22 22 27 27 5 10 11 12 3 4 5 7 13 6 7 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 22 28 29 27 30 31 32 33 34 35 1.4538 1.0898 1.0873 1.0896 1.0768 1.3741 1.3613 1.3583 1.6052 1.3199 1.3022 1.0034 1.4148 1.6039 1.604 1.5404 1.0979 1.546 1.5405 1.0979 1.546 1.5386 1.0983 1.098 1.0988 1.098 1.5395 1.5386 1.0983 1.098 1.5395 1.0988 1.098 1.0959 1.092 1.0914 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 8 4 4 4 9 9 14 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 14 14 14 25 25 26 15 15 15 22 22 28 15 15 15 27 27 30 16 16 16 19 19 32 18 18 18 21 21 34 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 10 11 12 11 12 12 4 5 5 7 13 13 2 6 6 7 6 13 9 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 22 28 29 28 29 29 27 30 31 30 31 31 19 32 33 32 33 33 21 34 35 34 35 35 109.7656 107.714 109.5773 109.8372 110.0646 109.8457 132.8421 121.4628 105.695 104.134 147.5443 108.3217 127.8685 120.2187 111.9111 104.5578 113.702 103.0363 96.0107 118.2075 118.2327 106.7973 106.7543 108.7591 109.7591 112.0071 106.309 107.3736 114.5508 106.9003 109.7495 112.0053 106.3159 107.3666 114.5533 106.9095 115.3579 110.4795 107.3326 108.7875 108.3855 106.0695 107.6027 110.314 115.2436 105.8319 108.5491 108.8654 115.3608 110.4766 107.3341 108.7891 108.3846 106.0668 115.2384 107.6038 110.3131 108.5506 108.8717 105.8292 114.4956 108.7765 109.5512 108.7816 109.5447 105.2804 114.5715 109.428 108.8427 109.4262 108.8431 105.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 13 2 2 2 7 7 7 1 2 5 8 8 8 4 4 4 9 9 9 15 15 15 4 4 4 9 9 9 14 14 14 13 13 13 17 17 17 18 18 18 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 13 13 13 19 19 19 20 20 20 14 14 14 23 23 23 24 24 24 14 14 14 25 25 25 26 26 26 15 15 15 28 28 28 29 29 29 15 15 15 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 13 13 13 13 13 13 6 6 7 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 27 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 2 6 2 6 2 6 7 13 7 13 1 6 1 6 6 6 9 14 15 9 14 15 7 7 4 4 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 22 28 29 22 28 29 22 28 29 27 30 31 27 30 31 27 30 31 19 32 33 19 32 33 19 32 33 21 34 35 21 34 35 21 34 35 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 63.713 -115.7646 -176.7279 3.7944 -57.2658 123.2565 -179.9851 0.0457 0.0221 -179.9471 0.4584 179.9718 -179.5478 -0.0343 -0.004 179.9786 -179.9387 -67.2192 67.3842 0.0927 112.8122 -112.5844 179.5869 0.0313 -0.0164 -0.1105 -121.9975 121.7906 -162.3464 -43.1766 73.2439 -55.7259 63.444 179.8644 59.1423 178.3122 -65.2674 162.3594 43.2056 -73.2292 55.7548 -63.3989 -179.8337 -59.1414 -178.2951 65.2701 -51.9179 -175.7973 68.9828 -173.8955 62.2251 -52.9947 67.5628 -56.3166 -171.5364 -67.3604 177.6375 53.8761 171.2467 56.2447 -67.5168 52.4381 -62.564 173.6746 51.925 175.8064 -68.9776 173.8904 -62.2281 52.9879 -67.5595 56.322 171.538 -53.8737 67.3622 -177.6389 67.5137 -171.2504 -56.2515 -173.6785 -52.4426 62.5563 43.6355 165.5461 -79.8641 168.3992 -69.6902 44.8995 -76.6919 45.2187 159.8085 -43.7301 79.5724 -165.8223 76.992 -159.7056 -45.1002 -168.2517 -44.9493 69.656 -43.6416 -165.5494 79.8615 -168.4049 69.6873 -44.9018 76.689 -45.2188 -159.8079 43.7261 -79.5774 165.8181 -76.995 159.7015 45.097 168.2478 44.9444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.529073 0.000000 2.825052 1.076824 0.000000 3.605022 1.374112 2.249453 0.000000 1.453784 1.361281 2.131393 2.180207 0.000000 2.405615 2.221725 3.229383 2.227704 1.319860 0.000000 3.462976 2.155159 3.222155 1.358301 2.074058 1.302181 0.000000 4.770938 3.157377 4.138550 1.912124 3.363944 2.548900 1.309830 0.000000 5.562159 3.617072 4.462777 2.248098 4.116860 3.476797 2.183518 1.003363 0.000000 1.089832 2.880148 2.949252 4.035475 2.091127 3.090770 4.043770 5.315467 6.051538 0.000000 1.087322 3.363898 3.838209 4.205528 2.063416 2.452203 3.711593 4.995052 5.892540 1.781645 0.000000 1.089555 2.839354 2.870174 4.023033 2.088572 3.131259 4.067598 5.340077 6.065635 1.785953 1.781511 0.000000 5.209902 2.861357 3.461572 1.605218 3.782583 3.615570 2.406764 1.910168 1.414779 5.596585 5.785494 5.583908 0.000000 6.123554 3.760960 4.131982 2.753775 4.774954 4.715963 3.586049 3.055062 2.426062 6.255661 6.768580 6.595215 1.603941 0.000000 6.127275 3.762188 4.134521 2.754149 4.774657 4.714577 3.584503 3.053005 2.425401 6.633523 6.747115 6.250742 1.603955 2.607676 0.000000 7.541488 5.195117 5.612824 4.040446 6.143283 5.888151 4.648909 3.748667 2.853676 7.734566 8.109379 8.014023 2.572158 1.540403 3.020264 0.000000 5.940129 3.829848 4.265172 2.938112 4.661378 4.546904 3.545995 3.139010 2.741256 5.943235 6.522847 6.563884 2.257790 1.097859 3.583267 2.141984 0.000000 6.262500 3.835615 3.784057 3.288562 5.080321 5.405272 4.461681 4.262729 3.747389 6.262809 7.092370 6.573587 2.521000 1.546004 3.024069 2.596530 2.140619 0.000000 7.544502 5.196013 5.614717 4.040676 6.143055 5.887019 4.647674 3.746906 2.852987 8.040983 8.091610 7.735202 2.572096 3.020115 1.540498 2.587957 4.016748 3.666861 0.000000 5.946821 3.832059 4.269583 2.938777 4.660962 4.544465 3.543296 3.135459 2.740087 6.607333 6.484781 5.959481 2.257777 3.583244 1.097855 4.016810 4.461607 4.017495 2.141972 0.000000 6.266188 3.836910 3.786916 3.288971 5.080124 5.404140 4.460519 4.261329 3.747027 6.637932 7.072090 6.230324 2.521111 3.024234 1.545987 3.667044 4.017583 2.590579 2.596632 2.140724 0.000000 8.215616 5.779518 6.132823 4.621028 6.801234 6.572655 5.296133 4.338710 3.354117 8.542771 8.807386 8.525388 3.023071 2.601956 2.602060 1.538596 3.509199 3.239351 1.538576 3.509205 3.239479 0.000000 8.271907 5.941748 6.254784 4.898673 6.924809 6.741888 5.555383 4.725166 3.884641 8.347248 8.877141 8.774488 3.538472 2.182429 3.992176 1.098313 2.495086 2.832124 3.506526 5.034251 4.372921 2.159175 0.000000 7.640730 5.473735 6.063969 4.209803 6.222381 5.741454 4.494476 3.420749 2.554259 7.881775 8.074505 8.206424 2.837105 2.141524 3.489677 1.097970 2.386184 3.505877 2.956175 4.322218 4.453474 2.153712 1.754831 0.000000 5.420627 3.130609 2.921580 2.948019 4.374229 4.902717 4.175250 4.302520 4.032387 5.316897 6.309964 5.729997 2.765567 2.150573 3.500384 3.507559 2.384912 1.098806 4.457948 4.328936 2.964068 4.245300 3.779506 4.271326 0.000000 7.112069 4.784902 4.664416 4.292224 5.991107 6.319436 5.397289 5.145774 4.587159 6.989881 7.948387 7.467103 3.500124 2.185059 3.994331 2.830352 2.492616 1.098036 4.371123 5.034157 3.508997 3.586828 2.622701 3.777690 1.752535 0.000000 6.798224 4.313190 4.110951 3.835104 5.645766 6.051542 5.097701 4.876447 4.283939 6.939188 7.676788 6.881428 2.969775 2.605812 2.605696 3.238873 3.508435 1.539505 3.238819 3.508429 1.539472 3.128473 3.588279 4.242054 2.157247 2.160775 0.000000 8.276481 5.943082 6.257650 4.899011 6.924495 6.740251 5.553671 4.722836 3.883786 8.813675 8.850266 8.349933 3.538420 3.992086 2.182474 3.506550 5.034222 4.372823 1.098311 2.495039 2.832240 2.159177 4.285048 3.943715 5.178804 5.025064 3.588294 0.000000 7.644033 5.474650 6.065903 4.210005 6.222084 5.740100 4.492990 3.418525 2.553336 8.219419 8.054385 7.899718 2.836993 3.489455 2.141630 2.956137 4.322114 4.453256 1.097974 2.386141 3.505973 2.153685 3.943688 2.910913 5.172912 5.172166 4.241991 1.754801 0.000000 5.425446 3.132425 2.925772 2.948580 4.373989 4.901335 4.173887 4.301002 4.032062 5.808118 6.284216 5.279178 2.765744 3.500617 2.150601 4.458169 4.329060 2.964130 3.507709 2.385105 1.098846 4.245466 5.178941 5.173181 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 7.60D+01 2.79D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.02D+01 6.21D-01. 105 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.74D-01 4.34D-02. 105 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.45D-03 5.17D-03. 105 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.13D-05 3.68D-04. 105 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 6.92D-08 2.67D-05. 105 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 4.78D-10 1.78D-06. 33 vectors produced by pass 7 Test12= 2.31D-14 1.00D-09 XBig12= 2.74D-12 1.82D-07. 3 vectors produced by pass 8 Test12= 2.31D-14 1.00D-09 XBig12= 1.50D-14 1.11D-08. 1 vectors produced by pass 9 Test12= 2.31D-14 1.00D-09 XBig12= 5.00D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 772 with 108 vectors. Isotropic polarizability for W= 0.000000 183.57 Bohr**3. 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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|15 C 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|16 C 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 C 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|19 C 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 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|22 C 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|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17237 0.23581 0.23171 0.74022 0.43933 0.55578 0.54953 0.49120 0.11623 0.35584 0.33757 0.07613 -0.01391 0.00917 0.01289 0.01045 0.01234 0.00898 0.01906 0.00675 1.10438 0.88460 0.22440 0.22249 0.19479 0.75207 0.50783 0.49697 0.48422 0.48603 0.15069 0.19768 0.34966 0.11690 0.00307 0.06349 0.04042 0.00659 0.01373 0.00905 0.01551 0.02859 0.26912 0.47910 0.02030 -0.07172 0.00454 0.01408 0.00737 1.10460 0.88431 0.25800 0.20183 0.16631 0.77018 0.57120 0.47356 0.42542 0.53237 0.21688 0.13262 0.30561 0.47658 0.02862 0.07159 0.07184 0.00759 0.01311 0.01355 0.02588 0.01781 1.09540 0.89596 0.25860 0.24900 0.27977 0.87133 0.59724 0.57933 0.63504 0.61068 0.31999 0.27592 0.49830 -0.35710 -0.05912 -0.09732 -0.06891 0.00564 0.00741 0.00979 0.01516 0.01598 1.09591 0.89538 0.22882 0.26886 0.23792 0.92959 0.53991 0.60976 0.54910 0.82403 0.15305 0.25978 0.39332 0.00024 0.20522 0.05589 0.02071 0.00668 0.01207 0.00861 0.01604 0.01643 1.09561 0.89568 0.25169 0.27036 0.24724 0.89548 0.58425 0.61118 0.57182 0.72499 0.24884 0.35170 0.47155 -0.52773 0.19654 -0.03048 -0.04557 0.00537 0.00828 0.00568 0.01739 0.01054 0.18701 0.43023 -0.01795 -0.02931 0.04321 0.00925 0.00500 0.25720 0.57923 0.27226 0.03445 0.00804 0.00435 0.00211 0.27072 0.47477 0.02970 -0.00509 0.00359 0.00891 0.00944 0.26958 0.46819 0.01896 0.00142 0.00406 0.01234 0.00567 0.27070 0.47541 0.03359 -0.00426 0.00468 0.00572 0.01159 1.13230 0.85419 0.16562 0.11415 0.19582 0.61687 0.37246 0.29025 0.42502 0.19225 0.01999 0.14657 0.15486 -0.23217 -0.02712 0.12222 0.02655 0.03132 0.02357 0.02184 0.03845 0.01197 1.10435 0.88497 0.20677 0.20942 0.21674 0.72307 0.50150 0.50829 0.50874 0.49486 0.26144 0.27448 0.37124 -0.60295 -0.06938 -0.06216 0.06598 0.01556 0.00847 0.00742 0.01439 0.01147 1.10435 0.88497 0.20397 0.20039 0.22857 0.72305 0.49491 0.48683 0.53676 0.49490 0.26715 0.28555 0.35465 -0.60341 -0.05548 -0.02065 0.00996 0.00935 0.01005 0.01186 0.01413 0.01190 1.10437 0.88495 0.20926 0.21547 0.20784 0.73497 0.50709 0.50934 0.50252 0.47177 0.24528 0.34822 0.26917 0.41378 -0.00872 0.05604 -0.02217 0.00981 0.01408 0.01283 0.01243 0.01032 0.27475 0.48438 0.07066 -0.06051 0.00533 0.00515 0.01190 1.10438 0.88490 0.21430 0.20954 0.20760 0.73432 0.50779 0.50438 0.50440 0.48504 0.34002 0.28170 0.25391 0.34864 0.01026 0.04271 -0.03768 0.01349 0.00822 0.01507 0.01416 0.00859 1.10437 0.88495 0.20859 0.21300 0.21097 0.73497 0.50798 0.50703 0.50394 0.47177 0.22678 0.31980 0.31612 0.41280 -0.02225 0.02233 0.02514 0.01398 0.01515 0.00515 0.01701 0.00819 0.27475 0.48440 0.07065 -0.06038 0.00604 0.00747 0.00888 1.10438 0.88490 0.21347 0.20715 0.21082 0.73431 0.50694 0.50716 0.50246 0.48505 0.33095 0.21536 0.32937 0.34869 -0.00298 -0.01067 0.03003 0.01484 0.00531 0.01387 0.01772 0.00779 1.10434 0.88493 0.21187 0.21636 0.20759 0.73327 0.50381 0.51149 0.50865 0.47163 0.33645 0.32571 0.21680 -0.15369 0.03556 -0.01844 -0.06509 0.01555 0.01024 0.01132 0.01260 0.00847 0.27401 0.48680 0.06370 -0.00590 0.00642 0.00815 0.00687 0.27431 0.48524 0.06226 -0.00979 0.00461 0.01091 0.00579 0.27473 0.48420 0.07821 0.01061 0.01184 0.00464 0.00481 0.27382 0.48398 0.06121 -0.01693 0.00664 0.00796 0.00685 1.10434 0.88490 0.21814 0.21092 0.20677 0.73345 0.51278 0.50364 0.50741 0.46715 0.34687 0.31576 0.21567 0.03075 0.01676 0.03043 -0.05657 0.01648 0.00819 0.01201 0.01186 0.00949 0.27401 0.48679 0.06370 -0.00595 0.00546 0.00493 0.01106 0.27431 0.48523 0.06227 -0.00982 0.00455 0.01199 0.00477 0.27472 0.48425 0.07800 0.00893 0.01220 0.00451 0.00457 0.27382 0.48395 0.06108 -0.01708 0.00567 0.00470 0.01108 0.27428 0.48696 0.05311 -0.03049 0.01096 0.00616 0.00458 0.27644 0.48481 0.08205 0.01308 0.00499 0.01201 0.00529 0.27636 0.48199 0.07890 0.00959 0.01272 0.00501 0.00463 0.27427 0.48753 0.05416 -0.01799 0.00662 0.01010 0.00494 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 C C H C N N N H H H H H B C C C H C C H C C H H H H C H H H H H H H H -0.356702 -0.353166 0.277215 -0.769445 0.361895 -0.327330 0.139589 0.372556 -0.157652 0.207948 0.219776 0.202573 0.303043 0.345358 0.346239 -0.708677 0.208325 -0.655726 -0.707761 0.208204 -0.656930 -0.089423 0.159941 0.166678 0.130976 0.176462 -0.307195 0.160005 0.166699 0.132822 0.176782 0.194441 0.121325 0.130787 0.180368 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 14 15 16 18 19 21 22 27 C C C N N N B C C C C C C C C 0.273595 -0.075951 -0.769445 0.361895 -0.327330 0.512146 0.145392 0.553683 0.554443 -0.382058 -0.348287 -0.381057 -0.347327 0.226343 0.003960 0.00000 218.941 10.061 177.330 -9.977 -9.694 154.425 191.358 2.961 182.756 -5.120 -11.189 153.028 -1337.0338 -7.0444 -5.7984 0.0003 0.0005 0.0006 5.1572 51.2330 56.8180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1337.0338 51.0910 56.7326 71.0206 83.2929 137.8927 195.7719 202.3152 237.8640 253.4467 305.8493 336.5609 341.0960 383.0806 401.3720 417.1322 499.9850 554.3454 597.4657 663.2696 685.1497 695.7507 717.8982 728.5865 752.6115 791.0949 807.4418 825.8443 832.3792 859.8871 878.0447 907.3779 917.3466 956.5017 958.6515 1016.2476 1019.4769 1070.6779 1078.4547 1081.6721 1084.0228 1089.8118 1099.8594 1122.1450 1135.5923 1140.3815 1152.6048 1157.1492 1159.7683 1181.1476 1190.2514 1206.5453 1247.3448 1262.2688 1291.3289 1315.0917 1324.8663 1327.1415 1335.9162 1338.6674 1357.7441 1360.3753 1377.3835 1384.4637 1390.2175 1393.9396 1398.9048 1401.3086 1452.0274 1475.8826 1481.7199 1483.2169 1487.6552 1492.5666 1496.9300 1500.1372 1513.8369 1530.2773 1592.9642 1775.8913 1868.4968 2998.4891 2999.5011 3003.4423 3004.4124 3022.5658 3024.2765 3035.4246 3038.4414 3039.1838 3042.2711 3044.5374 3049.2390 3080.8951 3092.4799 3119.0543 3165.7490 3195.0394 3295.3776 1.1009 2.1445 1.3330 3.4305 4.6615 2.3515 3.0995 2.6129 3.2839 2.8698 2.7974 2.9604 2.9188 1.7317 4.0490 3.3090 1.9588 3.6236 4.4361 2.5894 1.4551 3.7384 1.6099 6.4407 3.0216 3.5001 1.9664 1.5016 2.9161 1.3952 2.3466 2.3165 1.5781 2.2195 3.1062 1.7435 2.0126 2.2845 5.1927 1.8910 2.0840 2.1086 1.8944 1.5081 1.6413 1.2784 1.3234 1.4694 1.0406 1.5789 1.0835 1.6732 1.6679 1.3884 1.2148 2.0390 4.0649 1.5179 1.3536 2.4939 1.3239 1.7373 1.3705 1.3552 1.3630 1.7643 1.4681 3.0965 1.5432 2.2368 1.0746 1.0859 1.0386 1.0860 1.0855 1.0985 1.2612 1.0859 5.2350 1.0866 1.0686 1.0653 1.0642 1.0609 1.0604 1.0795 1.0794 1.0997 1.1031 1.1012 1.1025 1.0717 1.0715 1.0330 1.0970 1.0895 1.1068 1.1052 1.1010 1.1595 0.0033 0.0025 0.0102 0.0191 0.0263 0.0700 0.0630 0.1095 0.1086 0.1542 0.1976 0.2001 0.1497 0.3843 0.3392 0.2885 0.6561 0.9330 0.6712 0.4025 1.0662 0.4889 2.0144 1.0084 1.2906 0.7554 0.6034 1.1904 0.6078 1.0659 1.1237 0.7824 1.1964 1.6819 1.0609 1.2324 1.5430 3.5583 1.3035 1.4429 1.4755 1.3502 1.1189 1.2471 0.9796 1.0359 1.1592 0.8246 1.2978 0.9044 1.4351 1.5289 1.3033 1.1935 2.0777 4.2038 1.5751 1.4233 2.6331 1.4379 1.8942 1.5319 1.5305 1.5520 2.0198 1.6927 3.5825 1.9169 2.8706 1.3901 1.4076 1.3543 1.4254 1.4331 1.4566 1.7029 1.4982 7.8266 2.0191 2.1981 5.6434 5.6414 5.6383 5.6395 5.8107 5.8165 5.9698 6.0005 5.9930 6.0119 5.8527 5.8698 5.7770 6.1810 6.2450 6.5355 6.6476 7.0447 4586.2010 1.1597 0.1707 1.4214 5.6343 0.0141 0.8328 0.6506 0.1652 3.4193 0.1224 0.8728 0.0641 0.0321 0.0044 1.4883 0.9510 1.4020 0.0004 7.9472 1.3445 2.1600 14.3262 0.9473 49.3013 25.5392 1.6967 27.2791 1.3417 0.0059 8.8474 7.8961 8.2352 0.1874 91.9900 1.0295 5.7963 24.7743 0.8386 15.1793 34.8820 0.1084 12.6403 0.0214 21.0680 1.9986 2.2848 32.8866 0.0709 159.9592 16.1057 1.7114 17.9602 1.2059 1.6199 23.1104 12.9516 5.8817 3.4216 66.6313 0.0144 8.7233 1.3649 1.3495 0.1834 4.9457 0.0040 5.0450 11.2599 22.0009 0.3006 0.1842 17.0572 10.8878 3.8357 14.2705 4.2528 13.8829 5.0350 540.8381 167.1263 16.2785 48.1525 95.2459 7.8907 274.7597 53.9715 58.5371 23.2371 147.1579 14.0738 114.6118 51.7363 24.5531 73.3645 86.6965 5.8283 0.6929 1.6669 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.03 -0.04 0.01 0.91 0.27 -0.17 0.09 -0.23 0.07 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.03 0.06 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 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