Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_produ ct_TS_opt_AM1.chk Default route: MaxDisk=10GB ------------------------------------- # opt=qst2 freq am1 geom=connectivity ------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.45154 -0.58725 1.02215 C -3.50873 -1.02894 0.24232 C -2.54819 0.14526 -0.03185 C -2.95351 1.42123 0.39187 C -4.24032 1.61543 -0.31856 C -5.21607 0.6342 0.36446 H -3.41107 -2.02726 -0.13012 H -5.18563 -1.32092 1.2824 H -2.20869 2.13799 0.11545 H -4.64343 2.606 -0.2845 H -4.05566 1.35095 -1.33878 H -5.71389 1.1091 1.18394 H -5.93096 0.33608 -0.37376 H -1.61749 -0.00337 -0.53842 C -4.3228 0.03926 4.10668 C -3.36546 0.18523 2.93493 C -3.27135 1.45418 2.68178 C -4.59755 2.01384 3.26498 O -5.37568 0.99324 3.95903 H -2.41816 -0.26659 3.14322 H -2.43379 1.97411 3.09778 O -4.95531 3.21579 3.16062 O -4.18783 -0.75886 5.0702 Add virtual bond connecting atoms C16 and C1 Dist= 4.41D+00. Add virtual bond connecting atoms C17 and C4 Dist= 4.37D+00. ---------------------- exo_product_TS_opt_AM1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.3632 -0.60197 1.24848 C -3.24321 -0.8268 0.20628 C -2.3317 0.19651 0.24307 C -2.98862 1.49734 0.75834 C -4.39718 1.52831 0.09254 C -5.30475 0.45835 0.75343 H -3.18126 -1.67344 -0.44508 H -4.87084 -1.51069 1.49634 H -2.43863 2.37038 0.47514 H -4.89296 2.47276 0.17692 H -4.22344 1.30445 -0.93925 H -5.82082 0.82635 1.6155 H -6.02277 0.12825 0.03206 H -1.3081 0.11061 -0.05651 C -4.53381 0.20912 3.73048 C -3.63905 -0.0338 2.50665 C -3.16961 1.37652 2.24075 C -4.32053 2.24387 2.7263 O -5.07155 1.57007 3.77477 H -2.84466 -0.72538 2.69525 H -2.28364 1.59784 2.7984 O -4.60243 3.37971 2.26374 O -4.76032 -0.65967 4.61223 Iteration 1 RMS(Cart)= 0.13728997 RMS(Int)= 0.34148598 Iteration 2 RMS(Cart)= 0.04422680 RMS(Int)= 0.34125171 Iteration 3 RMS(Cart)= 0.03973582 RMS(Int)= 0.34058143 Iteration 4 RMS(Cart)= 0.02497613 RMS(Int)= 0.34066355 Iteration 5 RMS(Cart)= 0.00029103 RMS(Int)= 0.34079503 Iteration 6 RMS(Cart)= 0.00008959 RMS(Int)= 0.34083824 Iteration 7 RMS(Cart)= 0.00002867 RMS(Int)= 0.34085235 Iteration 8 RMS(Cart)= 0.00000940 RMS(Int)= 0.34085698 Iteration 9 RMS(Cart)= 0.00000313 RMS(Int)= 0.34085852 Iteration 10 RMS(Cart)= 0.00000106 RMS(Int)= 0.34085903 Iteration 11 RMS(Cart)= 0.00000036 RMS(Int)= 0.34085920 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.34085926 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.34085928 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.34085928 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.34085929 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34085929 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34085929 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34085929 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34085929 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.34085929 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4582 2.6894 0.2320 0.2312 0.9967 2 2.9933 2.9271 -0.0775 -0.0662 0.8540 3 2.0220 2.0220 0.0000 0.0000 4 4.4055 3.6807 -0.7298 -0.7249 0.9932 5 2.9132 2.7548 -0.1613 -0.1584 0.9818 6 2.0220 2.0220 0.0000 0.0000 7 2.6537 2.7898 0.1336 0.1361 1.0184 8 2.0220 2.0220 0.0000 0.0000 9 2.8018 2.8601 0.0715 0.0583 0.8158 10 2.0220 2.0220 0.0000 0.0000 11 4.3692 3.5985 -0.7689 -0.7707 1.0023 12 2.9162 2.9210 0.0073 0.0048 13 2.0220 2.0220 0.0000 0.0000 14 2.0220 2.0220 0.0000 0.0000 15 2.0220 2.0220 0.0000 0.0000 16 2.0220 2.0220 0.0000 0.0000 17 2.8726 2.9005 0.0144 0.0279 1.9386 18 2.6994 2.7256 0.0336 0.0262 0.7801 19 2.3780 2.3780 0.0000 0.0000 20 2.4517 2.6427 0.2009 0.1910 0.9507 21 2.0220 2.0220 0.0000 0.0000 22 2.9349 2.9064 -0.0306 -0.0285 0.9330 23 2.0220 2.0220 0.0000 0.0000 24 2.7572 2.7493 -0.0037 -0.0079 25 2.3780 2.3780 0.0000 0.0000 26 1.9420 1.9257 -0.0150 -0.0163 1.0809 27 1.9935 1.9759 -0.0185 -0.0176 0.9545 28 1.8408 1.8411 -0.0032 0.0003 29 1.8740 1.8704 0.0425 -0.0036 -0.0854 30 1.8860 1.8802 -0.0053 -0.0058 31 1.9254 1.9690 -0.0023 0.0436 32 1.8751 1.9044 0.0293 0.0293 1.0006 33 2.2039 2.1897 -0.0149 -0.0142 0.9475 34 2.2042 2.1887 -0.0144 -0.0154 1.0747 35 2.0472 2.0099 -0.0570 -0.0373 0.6552 36 2.1181 2.1371 0.0288 0.0190 0.6615 37 2.1178 2.1362 0.0282 0.0184 0.6526 38 1.7977 1.8147 0.0173 0.0170 0.9862 39 1.9069 1.9299 0.0268 0.0230 0.8579 40 1.9299 1.9112 -0.0202 -0.0188 0.9270 41 1.9743 1.9451 -0.0308 -0.0292 0.9491 42 1.9320 1.9087 -0.0203 -0.0233 1.1485 43 1.9199 1.9495 0.0256 0.0296 1.1553 44 1.8270 1.8686 0.0417 0.0416 0.9958 45 2.0186 2.0042 -0.0167 -0.0144 0.8618 46 1.8491 1.8396 -0.0071 -0.0094 47 1.9138 1.9013 -0.0170 -0.0125 0.7380 48 1.9541 1.9426 -0.0067 -0.0115 49 1.9010 1.9074 0.0062 0.0064 50 1.9486 1.9039 -0.0571 -0.0447 0.7839 51 1.8222 1.8317 0.0160 0.0095 0.5923 52 1.9759 1.9921 0.0170 0.0163 0.9576 53 1.9294 1.9535 0.0201 0.0241 1.1990 54 1.8695 1.8710 0.0126 0.0016 0.1258 55 1.9190 1.9133 -0.0083 -0.0057 56 1.8969 1.9248 0.0347 0.0279 0.8051 57 2.1939 2.1796 -0.0179 -0.0143 0.7984 58 2.1917 2.1787 -0.0166 -0.0130 0.7849 59 1.8831 1.9563 0.0663 0.0733 1.1057 60 1.7699 1.8362 0.0753 0.0663 0.8798 61 2.0178 1.9305 -0.0963 -0.0873 0.9062 62 1.8650 1.8074 -0.0598 -0.0577 0.9647 63 1.9465 1.9517 0.0149 0.0052 0.3504 64 1.9679 1.9761 0.0093 0.0081 65 1.7612 1.8247 0.0504 0.0635 1.2605 66 2.0880 2.0108 -0.0737 -0.0772 1.0463 67 1.8592 1.9212 0.0610 0.0621 1.0178 68 1.7898 1.8023 0.0123 0.0125 1.0163 69 2.0445 1.9799 -0.0533 -0.0646 1.2103 70 1.9255 1.9220 -0.0027 -0.0035 71 1.9627 1.9622 -0.0137 -0.0005 0.0346 72 2.1601 2.1498 0.0067 -0.0103 73 2.1603 2.1689 0.0068 0.0086 74 1.6943 1.7535 0.0487 0.0592 1.2165 75 1.0150 1.1302 0.1517 0.1152 0.7597 76 -2.1392 -1.9840 0.1509 0.1551 1.0281 77 3.1402 -3.0570 -2.9592 -6.1971 2.0942 78 -0.0139 0.1120 0.1816 0.1259 0.6934 79 -1.0259 -0.8958 0.1670 0.1300 0.7787 80 2.1032 2.2731 0.1662 0.1699 1.0224 81 -0.7367 -0.7180 0.0202 0.0187 0.9276 82 -2.8217 -2.8140 0.0169 0.0077 0.4569 83 1.3746 1.3741 0.0065 -0.0006 84 -2.9300 -2.8765 0.0242 0.0536 2.2171 85 1.2682 1.3108 0.0209 0.0426 2.0401 86 -0.8186 -0.7843 0.0105 0.0343 3.2786 87 1.2763 1.2834 0.0055 0.0071 88 -0.8086 -0.8125 0.0022 -0.0039 89 -2.8955 -2.9077 -0.0082 -0.0122 90 -2.6396 -2.8735 -0.2238 -0.2339 1.0455 91 1.6873 1.4573 -0.2252 -0.2300 1.0212 92 -0.4472 -0.6824 -0.2281 -0.2353 1.0315 93 1.5651 1.3528 -0.2022 -0.2124 1.0502 94 -0.3912 -0.5996 -0.2037 -0.2085 1.0234 95 -2.5256 -2.7393 -0.2065 -0.2137 1.0348 96 -0.4788 -0.7081 -0.2492 -0.2293 0.9201 97 -2.4351 -2.6604 -0.2507 -0.2254 0.8991 98 1.7137 1.4830 -0.2535 -0.2306 0.9098 99 -0.1672 -0.2937 -0.1497 -0.1265 0.8452 100 2.9911 2.8502 -0.1513 -0.1409 0.9310 101 2.9869 2.8206 -0.1489 -0.1664 1.1176 102 -0.1380 -0.3187 -0.1505 -0.1807 1.2009 103 -1.0122 -0.8760 0.1547 0.1362 0.8800 104 -3.1152 -2.9656 0.1676 0.1496 0.8927 105 1.0525 1.1622 0.1310 0.1096 0.8367 106 2.1128 2.2633 0.1564 0.1505 0.9626 107 0.0097 0.1736 0.1692 0.1639 0.9689 108 -2.1057 -1.9818 0.1326 0.1240 0.9346 109 1.2259 1.2372 0.0186 0.0113 0.6095 110 -2.9495 -2.9330 0.0164 0.0166 1.0076 111 -0.8421 -0.8328 0.0094 0.0093 112 -3.0011 -2.9667 0.0450 0.0344 0.7635 113 -0.8933 -0.8537 0.0429 0.0397 0.9236 114 1.2142 1.2465 0.0359 0.0323 0.9005 115 -0.8374 -0.8027 0.0422 0.0347 0.8211 116 1.2704 1.3103 0.0401 0.0399 0.9955 117 -2.9053 -2.8727 0.0331 0.0326 0.9856 118 -0.3100 -0.5175 -0.2040 -0.2075 1.0171 119 -2.2535 -2.4826 -0.2158 -0.2290 1.0612 120 1.8333 1.6149 -0.2057 -0.2185 1.0624 121 1.6709 1.4605 -0.2052 -0.2104 1.0250 122 -0.2727 -0.5046 -0.2171 -0.2319 1.0683 123 -2.4690 -2.6904 -0.2069 -0.2214 1.0698 124 -2.4177 -2.6613 -0.2412 -0.2436 1.0096 125 1.9219 1.6568 -0.2531 -0.2651 1.0475 126 -0.2744 -0.5290 -0.2429 -0.2546 1.0479 127 -0.4430 -0.4556 -0.0174 -0.0126 0.7233 128 1.5774 1.5636 -0.0210 -0.0138 0.6565 129 -2.6152 -2.6209 -0.0109 -0.0057 0.5257 130 -2.6189 -2.6325 -0.0127 -0.0137 1.0733 131 -0.5985 -0.6134 -0.0164 -0.0149 0.9095 132 1.4921 1.4853 -0.0063 -0.0068 133 1.5523 1.5463 -0.0051 -0.0059 134 -2.7105 -2.7177 -0.0088 -0.0072 135 -0.6200 -0.6190 0.0014 0.0009 136 -1.2253 -1.3876 -0.1889 -0.1623 0.8594 137 0.6660 0.5828 -0.1047 -0.0832 0.7950 138 2.8240 2.7162 -0.1236 -0.1077 0.8714 139 1.9537 1.7611 -0.1969 -0.1926 0.9784 140 -2.4382 -2.5518 -0.1127 -0.1136 1.0076 141 -0.2803 -0.4183 -0.1316 -0.1381 1.0488 142 -0.5340 -0.3810 0.1783 0.1530 0.8578 143 2.5703 2.7535 0.1863 0.1832 0.9836 144 -0.6068 -0.5330 0.0798 0.0738 0.9243 145 1.5569 1.5768 0.0241 0.0199 0.8248 146 -2.6157 -2.6264 0.0008 -0.0107 147 -2.5767 -2.5890 0.0004 -0.0123 148 -0.4130 -0.4792 -0.0553 -0.0661 1.1968 149 1.6975 1.6008 -0.0786 -0.0967 1.2313 150 1.5618 1.5770 0.0164 0.0152 0.9283 151 -2.5577 -2.5963 -0.0393 -0.0386 0.9838 152 -0.4471 -0.5164 -0.0626 -0.0692 1.1064 153 2.0156 2.2596 0.2289 0.2441 1.0664 154 -1.1362 -0.9516 0.2461 0.1846 0.7501 155 0.0875 0.2814 0.1943 0.1939 0.9977 156 -3.0642 -2.9298 0.2116 0.1344 0.6354 157 -2.1030 -1.8382 0.2515 0.2648 1.0528 158 1.0284 1.2338 0.2688 0.2054 0.7640 159 0.2920 0.0715 -0.2387 -0.2205 0.9239 160 -2.8394 -2.9996 2.8856 -0.1602 -0.0555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4232 1.3008 1.5463 estimate D2E/DX2 ! ! R2 R(1,6) 1.549 1.584 1.502 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,16) 1.9477 2.3313 1.5589 estimate D2E/DX2 ! ! R5 R(2,3) 1.4578 1.5416 1.3709 estimate D2E/DX2 ! ! R6 R(2,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.4763 1.4043 1.5457 estimate D2E/DX2 ! ! R8 R(3,14) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.5135 1.4827 1.5583 estimate D2E/DX2 ! ! R10 R(4,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R11 R(4,17) 1.9042 2.3121 1.4983 estimate D2E/DX2 ! ! R12 R(5,6) 1.5457 1.5432 1.5509 estimate D2E/DX2 ! ! R13 R(5,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R14 R(5,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R16 R(6,13) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.5349 1.5201 1.5354 estimate D2E/DX2 ! ! R18 R(15,19) 1.4423 1.4284 1.464 estimate D2E/DX2 ! ! R19 R(15,23) 1.2584 1.2584 1.2584 estimate D2E/DX2 ! ! R20 R(16,17) 1.3984 1.2974 1.51 estimate D2E/DX2 ! ! R21 R(16,20) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R22 R(17,18) 1.538 1.5531 1.5207 estimate D2E/DX2 ! ! R23 R(17,21) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R24 R(18,19) 1.4549 1.459 1.4551 estimate D2E/DX2 ! ! R25 R(18,22) 1.2584 1.2584 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.3372 111.2689 109.5451 estimate D2E/DX2 ! ! A2 A(2,1,8) 113.2101 114.2203 112.1034 estimate D2E/DX2 ! ! A3 A(2,1,16) 105.4861 105.4696 105.0998 estimate D2E/DX2 ! ! A4 A(6,1,8) 107.1653 107.373 112.2398 estimate D2E/DX2 ! ! A5 A(6,1,16) 107.7283 108.0603 107.4526 estimate D2E/DX2 ! ! A6 A(8,1,16) 112.8169 110.3191 110.0569 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.1131 107.433 110.7911 estimate D2E/DX2 ! ! A8 A(1,2,7) 125.4608 126.2723 124.5594 estimate D2E/DX2 ! ! A9 A(3,2,7) 125.4058 126.2904 124.6441 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.157 117.296 110.7669 estimate D2E/DX2 ! ! A11 A(2,3,14) 122.4474 121.3564 124.6548 estimate D2E/DX2 ! ! A12 A(4,3,14) 122.3954 121.3405 124.5735 estimate D2E/DX2 ! ! A13 A(3,4,5) 103.9751 102.999 104.9785 estimate D2E/DX2 ! ! A14 A(3,4,9) 110.5764 109.2569 112.3328 estimate D2E/DX2 ! ! A15 A(3,4,17) 109.5023 110.5775 108.2579 estimate D2E/DX2 ! ! A16 A(5,4,9) 111.4444 113.1171 109.5922 estimate D2E/DX2 ! ! A17 A(5,4,17) 109.3592 110.6943 108.3695 estimate D2E/DX2 ! ! A18 A(9,4,17) 111.6973 109.9995 112.9387 estimate D2E/DX2 ! ! A19 A(4,5,6) 107.0607 104.6797 109.4618 estimate D2E/DX2 ! ! A20 A(4,5,10) 114.8331 115.6565 113.7456 estimate D2E/DX2 ! ! A21 A(4,5,11) 105.404 105.9449 105.1339 estimate D2E/DX2 ! ! A22 A(6,5,10) 108.9368 109.6544 107.7097 estimate D2E/DX2 ! ! A23 A(6,5,11) 111.3009 111.9606 111.1985 estimate D2E/DX2 ! ! A24 A(10,5,11) 109.2855 108.9169 109.63 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.0848 111.6478 105.1085 estimate D2E/DX2 ! ! A26 A(1,6,12) 104.9489 104.4071 106.2366 estimate D2E/DX2 ! ! A27 A(1,6,13) 114.1414 113.209 115.1565 estimate D2E/DX2 ! ! A28 A(5,6,12) 111.9254 110.545 112.8477 estimate D2E/DX2 ! ! A29 A(5,6,13) 107.2032 107.1124 108.5559 estimate D2E/DX2 ! ! A30 A(12,6,13) 109.6267 109.951 109.0033 estimate D2E/DX2 ! ! A31 A(16,15,19) 110.2855 108.6864 112.6588 estimate D2E/DX2 ! ! A32 A(16,15,23) 124.8835 125.7002 123.6545 estimate D2E/DX2 ! ! A33 A(19,15,23) 124.8296 125.5756 123.6747 estimate D2E/DX2 ! ! A34 A(1,16,15) 112.0896 107.8923 115.4846 estimate D2E/DX2 ! ! A35 A(1,16,17) 105.2054 101.4074 110.0416 estimate D2E/DX2 ! ! A36 A(1,16,20) 110.6073 115.61 104.5692 estimate D2E/DX2 ! ! A37 A(15,16,17) 103.5536 106.8583 100.0071 estimate D2E/DX2 ! ! A38 A(15,16,20) 111.8263 111.5281 113.23 estimate D2E/DX2 ! ! A39 A(17,16,20) 113.2204 112.7544 113.8227 estimate D2E/DX2 ! ! A40 A(4,17,16) 104.5497 100.9111 106.6842 estimate D2E/DX2 ! ! A41 A(4,17,18) 115.2112 119.6321 111.1815 estimate D2E/DX2 ! ! A42 A(4,17,21) 110.0789 106.5215 113.5118 estimate D2E/DX2 ! ! A43 A(16,17,18) 103.2636 102.5474 103.9569 estimate D2E/DX2 ! ! A44 A(16,17,21) 113.4421 117.1409 111.0288 estimate D2E/DX2 ! ! A45 A(18,17,21) 110.1211 110.3231 110.0156 estimate D2E/DX2 ! ! A46 A(17,18,19) 112.4282 112.4553 110.8892 estimate D2E/DX2 ! ! A47 A(17,18,22) 123.1751 123.7661 124.5395 estimate D2E/DX2 ! ! A48 A(19,18,22) 124.2668 123.7759 124.5554 estimate D2E/DX2 ! ! A49 A(15,19,18) 100.4708 97.0785 102.6557 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7559 58.1534 75.5354 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -113.6774 -122.565 -105.275 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -175.1511 179.9192 -159.1783 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 6.4157 -0.7992 20.0113 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -51.3273 -58.7771 -39.6419 estimate D2E/DX2 ! ! D6 D(16,1,2,7) 130.2395 120.5045 139.5476 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -41.1404 -42.2118 -39.9019 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -161.2287 -161.6702 -159.7376 estimate D2E/DX2 ! ! D9 D(2,1,6,13) 78.7289 78.7612 79.5016 estimate D2E/DX2 ! ! D10 D(8,1,6,5) -164.809 -167.8778 -165.1095 estimate D2E/DX2 ! ! D11 D(8,1,6,12) 75.1027 72.6638 75.0548 estimate D2E/DX2 ! ! D12 D(8,1,6,13) -44.9397 -46.9048 -45.7061 estimate D2E/DX2 ! ! D13 D(16,1,6,5) 73.5329 73.128 73.7625 estimate D2E/DX2 ! ! D14 D(16,1,6,12) -46.5553 -46.3304 -46.0732 estimate D2E/DX2 ! ! D15 D(16,1,6,13) -166.5977 -165.8991 -166.8341 estimate D2E/DX2 ! ! D16 D(2,1,16,15) -164.6405 -151.2375 -176.878 estimate D2E/DX2 ! ! D17 D(2,1,16,17) 83.4956 96.6747 70.8635 estimate D2E/DX2 ! ! D18 D(2,1,16,20) -39.0998 -25.6203 -51.7548 estimate D2E/DX2 ! ! D19 D(6,1,16,15) 77.5073 89.676 66.5026 estimate D2E/DX2 ! ! D20 D(6,1,16,17) -34.3565 -22.4118 -45.7559 estimate D2E/DX2 ! ! D21 D(6,1,16,20) -156.9519 -144.7068 -168.3742 estimate D2E/DX2 ! ! D22 D(8,1,16,15) -40.5687 -27.4309 -55.9869 estimate D2E/DX2 ! ! D23 D(8,1,16,17) -152.4325 -139.5186 -168.2454 estimate D2E/DX2 ! ! D24 D(8,1,16,20) 84.9721 98.1864 69.1363 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -16.8283 -9.5799 -26.7313 estimate D2E/DX2 ! ! D26 D(1,2,3,14) 163.3058 171.3765 154.0388 estimate D2E/DX2 ! ! D27 D(7,2,3,4) 161.606 171.1387 154.08 estimate D2E/DX2 ! ! D28 D(7,2,3,14) -18.2599 -7.9049 -25.1499 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -50.191 -57.992 -40.2619 estimate D2E/DX2 ! ! D30 D(2,3,4,9) -169.9167 -178.4871 -159.2858 estimate D2E/DX2 ! ! D31 D(2,3,4,17) 66.5868 60.3061 75.319 estimate D2E/DX2 ! ! D32 D(14,3,4,5) 129.675 121.0517 138.9688 estimate D2E/DX2 ! ! D33 D(14,3,4,9) 9.9493 0.5566 19.9449 estimate D2E/DX2 ! ! D34 D(14,3,4,17) -113.5472 -120.6501 -105.4503 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 70.8853 70.2373 72.3637 estimate D2E/DX2 ! ! D36 D(3,4,5,10) -168.0458 -168.9952 -167.1108 estimate D2E/DX2 ! ! D37 D(3,4,5,11) -47.7153 -48.246 -47.1651 estimate D2E/DX2 ! ! D38 D(9,4,5,6) -169.98 -171.9504 -166.7889 estimate D2E/DX2 ! ! D39 D(9,4,5,10) -48.9111 -51.1829 -46.2635 estimate D2E/DX2 ! ! D40 D(9,4,5,11) 71.4195 69.5663 73.6822 estimate D2E/DX2 ! ! D41 D(17,4,5,6) -45.9923 -47.979 -43.14 estimate D2E/DX2 ! ! D42 D(17,4,5,10) 75.0766 72.7885 77.3855 estimate D2E/DX2 ! ! D43 D(17,4,5,11) -164.5929 -166.4623 -162.6688 estimate D2E/DX2 ! ! D44 D(3,4,17,16) -29.6478 -17.7608 -41.1341 estimate D2E/DX2 ! ! D45 D(3,4,17,18) -142.2408 -129.1184 -153.8508 estimate D2E/DX2 ! ! D46 D(3,4,17,21) 92.5248 105.0432 81.476 estimate D2E/DX2 ! ! D47 D(5,4,17,16) 83.68 95.7332 72.2142 estimate D2E/DX2 ! ! D48 D(5,4,17,18) -28.9131 -15.6243 -40.5025 estimate D2E/DX2 ! ! D49 D(5,4,17,21) -154.1474 -141.4628 -165.1758 estimate D2E/DX2 ! ! D50 D(9,4,17,16) -152.4811 -138.5265 -166.1713 estimate D2E/DX2 ! ! D51 D(9,4,17,18) 94.9258 110.1159 81.112 estimate D2E/DX2 ! ! D52 D(9,4,17,21) -30.3085 -15.7226 -43.5613 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -26.1018 -25.3811 -27.3738 estimate D2E/DX2 ! ! D54 D(4,5,6,12) 89.5885 90.3801 87.9685 estimate D2E/DX2 ! ! D55 D(4,5,6,13) -150.1691 -149.8407 -151.0903 estimate D2E/DX2 ! ! D56 D(10,5,6,1) -150.8337 -150.0503 -151.5102 estimate D2E/DX2 ! ! D57 D(10,5,6,12) -35.1434 -34.2891 -36.1678 estimate D2E/DX2 ! ! D58 D(10,5,6,13) 85.099 85.4901 84.7734 estimate D2E/DX2 ! ! D59 D(11,5,6,1) 88.599 88.9389 88.3507 estimate D2E/DX2 ! ! D60 D(11,5,6,12) -155.7107 -155.2999 -156.3069 estimate D2E/DX2 ! ! D61 D(11,5,6,13) -35.4683 -35.5207 -35.3657 estimate D2E/DX2 ! ! D62 D(19,15,16,1) -79.5023 -70.2019 -91.847 estimate D2E/DX2 ! ! D63 D(19,15,16,17) 33.3902 38.1589 26.1622 estimate D2E/DX2 ! ! D64 D(19,15,16,20) 155.6276 161.8005 147.6334 estimate D2E/DX2 ! ! D65 D(23,15,16,1) 100.9017 111.9395 89.3769 estimate D2E/DX2 ! ! D66 D(23,15,16,17) -146.2059 -139.6998 -152.614 estimate D2E/DX2 ! ! D67 D(23,15,16,20) -23.9684 -16.0581 -31.1427 estimate D2E/DX2 ! ! D68 D(16,15,19,18) -21.8325 -30.596 -10.1646 estimate D2E/DX2 ! ! D69 D(23,15,19,18) 157.7638 147.266 168.6113 estimate D2E/DX2 ! ! D70 D(1,16,17,4) -30.539 -34.7646 -25.6213 estimate D2E/DX2 ! ! D71 D(1,16,17,18) 90.3455 89.2051 91.9703 estimate D2E/DX2 ! ! D72 D(1,16,17,21) -150.482 -149.8689 -149.7746 estimate D2E/DX2 ! ! D73 D(15,16,17,4) -148.3388 -147.6343 -147.5895 estimate D2E/DX2 ! ! D74 D(15,16,17,18) -27.4543 -23.6646 -29.9979 estimate D2E/DX2 ! ! D75 D(15,16,17,21) 91.7182 97.2615 88.2572 estimate D2E/DX2 ! ! D76 D(20,16,17,4) 90.3572 89.4848 91.3644 estimate D2E/DX2 ! ! D77 D(20,16,17,18) -148.7583 -146.5455 -151.0441 estimate D2E/DX2 ! ! D78 D(20,16,17,21) -29.5858 -25.6194 -32.789 estimate D2E/DX2 ! ! D79 D(4,17,18,19) 129.4667 115.4826 141.7103 estimate D2E/DX2 ! ! D80 D(4,17,18,22) -54.5208 -65.0993 -36.8945 estimate D2E/DX2 ! ! D81 D(16,17,18,19) 16.1223 5.0142 27.281 estimate D2E/DX2 ! ! D82 D(16,17,18,22) -167.8652 -175.5678 -151.3238 estimate D2E/DX2 ! ! D83 D(21,17,18,19) -105.3208 -120.4924 -91.6696 estimate D2E/DX2 ! ! D84 D(21,17,18,22) 70.6916 58.9256 89.7255 estimate D2E/DX2 ! ! D85 D(17,18,19,15) 4.0973 16.7318 -10.6198 estimate D2E/DX2 ! ! D86 D(22,18,19,15) -171.8641 -162.6862 167.9848 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.398015 -0.607336 1.133430 2 6 0 -3.361225 -0.947147 0.219660 3 6 0 -2.450801 0.183846 0.088632 4 6 0 -2.980950 1.475172 0.569072 5 6 0 -4.332302 1.588322 -0.103081 6 6 0 -5.259579 0.547514 0.564840 7 1 0 -3.277982 -1.874323 -0.307897 8 1 0 -5.059789 -1.421808 1.342213 9 1 0 -2.333324 2.277426 0.282946 10 1 0 -4.788440 2.553854 -0.035366 11 1 0 -4.158806 1.350805 -1.131860 12 1 0 -5.770855 0.953644 1.412516 13 1 0 -5.972453 0.240103 -0.171509 14 1 0 -1.469968 0.086035 -0.327660 15 6 0 -4.427593 0.114203 3.939953 16 6 0 -3.491902 0.056584 2.724597 17 6 0 -3.219118 1.401785 2.456939 18 6 0 -4.466661 2.127378 2.988567 19 8 0 -5.260608 1.289812 3.874412 20 1 0 -2.613359 -0.520078 2.925902 21 1 0 -2.342964 1.765160 2.952130 22 8 0 -4.718126 3.335444 2.741761 23 8 0 -4.458287 -0.737711 4.865627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423159 0.000000 3 C 2.347171 1.457801 0.000000 4 C 2.581358 2.476757 1.476280 0.000000 5 C 2.520752 2.734183 2.355706 1.513520 0.000000 6 C 1.548956 2.440679 2.871979 2.460227 1.545718 7 H 2.221970 1.070000 2.253336 3.475114 3.625389 8 H 1.070000 2.090586 3.310046 3.648535 3.417454 9 H 3.648030 3.385034 2.105858 1.070000 2.149371 10 H 3.392880 3.789326 3.331197 2.189959 1.070000 11 H 3.003843 2.782684 2.401807 2.072675 1.070000 12 H 2.097436 3.292754 3.656229 2.960904 2.183870 13 H 2.213566 2.895011 3.531695 3.320082 2.124258 14 H 3.344997 2.223483 1.070000 2.239843 3.240410 15 C 2.897942 4.013003 4.329576 3.912525 4.304444 16 C 1.947728 2.701715 2.836970 2.630542 3.323892 17 C 2.679187 3.247014 2.771744 1.904246 2.797799 18 C 3.305284 4.282702 4.031207 2.913188 3.141166 19 O 3.443286 4.687094 4.842551 4.019511 4.095279 20 H 2.530922 2.839971 2.927804 3.109790 4.071223 21 H 3.627622 3.982444 3.272889 2.483965 3.650076 22 O 4.270212 5.151967 4.702385 3.346486 3.360717 23 O 3.734960 4.778328 5.262978 5.053687 5.487655 6 7 8 9 10 6 C 0.000000 7 H 3.248644 0.000000 8 H 2.126606 2.470317 0.000000 9 H 3.411016 4.298662 4.715929 0.000000 10 H 2.146537 4.686631 4.216307 2.491050 0.000000 11 H 2.176182 3.443286 3.823635 2.488511 1.745298 12 H 1.070000 4.143867 2.480590 3.852914 2.371112 13 H 1.070000 3.427765 2.426161 4.195292 2.602665 14 H 3.920545 2.666892 4.236612 2.433191 4.145820 15 C 3.503049 4.829086 3.083384 4.737003 4.678170 16 C 2.833769 3.601414 2.560254 3.498014 3.941417 17 C 2.910894 4.287268 3.550122 2.505519 3.162534 18 C 2.999857 5.319139 3.957146 3.448772 3.070764 19 O 3.391795 5.606626 3.715540 4.737404 4.136074 20 H 3.703626 3.568355 3.050608 3.858713 4.790527 21 H 3.960866 4.974723 4.486617 2.717913 3.940498 22 O 3.578367 6.206134 4.970605 3.585032 2.885873 23 O 4.559676 5.426818 3.639263 5.882812 5.912963 11 12 13 14 15 11 H 0.000000 12 H 3.038139 0.000000 13 H 2.333505 1.748977 0.000000 14 H 3.078349 4.720020 4.507826 0.000000 15 C 5.227305 2.982776 4.393924 5.192385 0.000000 16 C 4.122139 2.778471 3.817623 3.661333 1.534903 17 C 3.710134 2.793387 3.979837 3.541852 2.305995 18 C 4.204254 2.358497 3.976845 4.913716 2.227002 19 O 5.126445 2.536590 4.240058 5.785796 1.442313 20 H 4.728006 3.798943 4.631991 3.501482 2.173029 21 H 4.488646 3.844398 5.025545 3.786635 2.836746 22 O 4.388230 2.923713 4.431886 5.525444 3.449126 23 O 6.357785 4.062941 5.349912 6.048043 1.258400 16 17 18 19 20 16 C 0.000000 17 C 1.398434 0.000000 18 C 2.303915 1.538010 0.000000 19 O 2.443613 2.487860 1.454851 0.000000 20 H 1.070000 2.068919 3.232287 3.344144 0.000000 21 H 2.071488 1.070000 2.154673 3.096644 2.301329 22 O 3.500691 2.463165 1.258400 2.400374 4.396476 23 O 2.479680 3.451776 3.425224 2.395219 2.685825 21 22 23 21 H 0.000000 22 O 2.855072 0.000000 23 O 3.794789 4.600969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860247 -1.165801 0.782031 2 6 0 -2.047841 -1.536764 0.091097 3 6 0 -2.309431 -0.565406 -0.963995 4 6 0 -1.581673 0.712535 -0.835007 5 6 0 -1.850879 1.144207 0.590452 6 6 0 -1.061592 0.185861 1.511234 7 1 0 -2.665246 -2.378597 0.325679 8 1 0 -0.560569 -1.880867 1.519441 9 1 0 -1.952831 1.429229 -1.537496 10 1 0 -1.569969 2.151851 0.815494 11 1 0 -2.906306 1.032756 0.726655 12 1 0 -0.072457 0.543998 1.706807 13 1 0 -1.604848 0.110770 2.430002 14 1 0 -2.981913 -0.763077 -1.772446 15 6 0 1.906578 -0.863509 -0.025041 16 6 0 0.484464 -0.898767 -0.601475 17 6 0 0.284351 0.407007 -1.060309 18 6 0 1.199762 1.244563 -0.151465 19 8 0 2.181571 0.430817 0.548862 20 1 0 0.385101 -1.636039 -1.370538 21 1 0 0.557955 0.544555 -2.085551 22 8 0 1.147581 2.500424 -0.090970 23 8 0 2.719613 -1.823508 -0.055790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2858713 0.8055198 0.6251301 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4378551258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.237612313807E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.54262 -1.45405 -1.41191 -1.35859 -1.25215 Alpha occ. eigenvalues -- -1.17627 -1.15697 -0.95364 -0.87992 -0.86834 Alpha occ. eigenvalues -- -0.82184 -0.81268 -0.68847 -0.67334 -0.66514 Alpha occ. eigenvalues -- -0.65493 -0.62032 -0.59729 -0.57998 -0.56092 Alpha occ. eigenvalues -- -0.55321 -0.53150 -0.52930 -0.52184 -0.51341 Alpha occ. eigenvalues -- -0.49266 -0.47641 -0.45990 -0.45718 -0.44342 Alpha occ. eigenvalues -- -0.42757 -0.42402 -0.39357 -0.36136 Alpha virt. eigenvalues -- -0.02163 0.00284 0.01048 0.03632 0.04913 Alpha virt. eigenvalues -- 0.06010 0.08518 0.10378 0.11852 0.12017 Alpha virt. eigenvalues -- 0.12768 0.13295 0.13526 0.14047 0.14196 Alpha virt. eigenvalues -- 0.14620 0.14846 0.15313 0.15907 0.16322 Alpha virt. eigenvalues -- 0.16629 0.16773 0.17205 0.17433 0.17809 Alpha virt. eigenvalues -- 0.18800 0.21093 0.21537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.036127 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163186 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.179451 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021881 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163028 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161600 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843952 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.887513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884881 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890712 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.904940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904703 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.895682 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855766 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.713378 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.168995 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.155609 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.712006 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.211281 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.855614 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858648 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268540 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262506 Mulliken charges: 1 1 C -0.036127 2 C -0.163186 3 C -0.179451 4 C -0.021881 5 C -0.163028 6 C -0.161600 7 H 0.156048 8 H 0.112487 9 H 0.115119 10 H 0.109288 11 H 0.095060 12 H 0.095297 13 H 0.104318 14 H 0.144234 15 C 0.286622 16 C -0.168995 17 C -0.155609 18 C 0.287994 19 O -0.211281 20 H 0.144386 21 H 0.141352 22 O -0.268540 23 O -0.262506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076360 2 C -0.007137 3 C -0.035217 4 C 0.093238 5 C 0.041319 6 C 0.038015 15 C 0.286622 16 C -0.024609 17 C -0.014257 18 C 0.287994 19 O -0.211281 22 O -0.268540 23 O -0.262506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9122 Y= -1.1767 Z= -1.0562 Tot= 5.1604 N-N= 4.664378551258D+02 E-N=-8.352597038833D+02 KE=-4.693899005882D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019291565 0.031736820 0.028618560 2 6 0.099211001 0.101299264 -0.006777263 3 6 -0.062376778 -0.085757546 0.022142723 4 6 -0.010658728 -0.020049230 0.044304439 5 6 -0.009525376 -0.023039184 0.050512308 6 6 0.055865343 0.002087859 0.005466631 7 1 0.006426360 -0.013578489 -0.001478790 8 1 -0.012284147 -0.021993547 0.023857254 9 1 0.017161133 0.025902665 0.009470955 10 1 -0.010714126 0.032907688 0.005206802 11 1 -0.001345119 -0.006931452 -0.038579988 12 1 -0.020690933 0.019058385 0.024869645 13 1 -0.021407998 -0.018465603 -0.020165824 14 1 0.011738357 0.000566443 -0.009406707 15 6 -0.016163231 -0.059803977 0.026900555 16 6 -0.064823004 -0.080982538 -0.012544739 17 6 -0.019719593 0.067650280 -0.086595598 18 6 -0.006848928 0.073057960 -0.016530541 19 8 0.062967032 -0.001519159 -0.023292464 20 1 0.015040257 -0.029357530 -0.002809501 21 1 0.027146220 0.019797045 0.000068310 22 8 -0.005432640 -0.079980583 0.029231431 23 8 -0.014273535 0.067394430 -0.052468201 ------------------------------------------------------------------- Cartesian Forces: Max 0.101299264 RMS 0.039212913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083872026 RMS 0.019886469 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00482 0.00533 0.00572 0.00856 0.01166 Eigenvalues --- 0.01535 0.01880 0.02109 0.02646 0.03079 Eigenvalues --- 0.03631 0.04330 0.04527 0.04709 0.05024 Eigenvalues --- 0.05258 0.05486 0.05562 0.05632 0.06130 Eigenvalues --- 0.06202 0.06644 0.06968 0.07257 0.07499 Eigenvalues --- 0.07550 0.07743 0.08291 0.09112 0.09512 Eigenvalues --- 0.10011 0.12022 0.12962 0.15742 0.16000 Eigenvalues --- 0.16002 0.18663 0.21394 0.24920 0.24999 Eigenvalues --- 0.25191 0.26085 0.27670 0.28422 0.29400 Eigenvalues --- 0.30751 0.33186 0.35199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37441 0.38580 Eigenvalues --- 0.40178 0.80209 0.802091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D82 D84 D65 D80 D67 1 0.35855 0.35769 0.35555 0.35177 0.34958 D86 D66 D69 D62 D51 1 -0.34782 0.34650 -0.33593 0.03544 0.03207 QST in optimization variable space. Eigenvectors 1 and 20 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.12779 -0.12779 -0.09116 0.06130 2 R2 -0.04246 0.04246 0.00143 0.00533 3 R3 0.00000 0.00000 0.00398 0.00572 4 R4 -0.40073 0.40073 0.00275 0.00856 5 R5 -0.08859 0.08859 0.00426 0.01166 6 R6 0.00000 0.00000 0.00377 0.01535 7 R7 0.07323 -0.07323 -0.00058 0.01880 8 R8 0.00000 0.00000 -0.00098 0.02109 9 R9 0.03939 -0.03939 0.00657 0.02646 10 R10 0.00000 0.00000 0.00426 0.03079 11 R11 -0.42324 0.42324 0.00250 0.03631 12 R12 0.00449 -0.00449 0.00476 0.04330 13 R13 0.00000 0.00000 -0.00593 0.04527 14 R14 0.00000 0.00000 -0.00802 0.04709 15 R15 0.00000 0.00000 -0.00595 0.05024 16 R16 0.00000 0.00000 0.00372 0.05258 17 R17 0.00879 -0.00879 0.00753 0.05486 18 R18 0.01839 -0.01839 -0.00966 0.05562 19 R19 0.00000 0.00000 -0.01219 0.05632 20 R20 0.10963 -0.10963 -0.00116 0.00482 21 R21 0.00000 0.00000 0.00307 0.06202 22 R22 -0.01701 0.01701 -0.01735 0.06644 23 R23 0.00000 0.00000 0.00487 0.06968 24 R24 -0.00233 0.00233 -0.00810 0.07257 25 R25 0.00000 0.00000 0.01086 0.07499 26 A1 -0.00852 0.00852 0.00126 0.07550 27 A2 -0.01026 0.01026 -0.01127 0.07743 28 A3 -0.00094 0.00094 -0.02284 0.08291 29 A4 0.02169 -0.02169 -0.02417 0.09112 30 A5 -0.00333 0.00333 -0.00280 0.09512 31 A6 0.00068 -0.00068 -0.01518 0.10011 32 A7 0.01723 -0.01723 0.01408 0.12022 33 A8 -0.00874 0.00874 -0.00238 0.12962 34 A9 -0.00853 0.00853 0.00126 0.15742 35 A10 -0.03030 0.03030 -0.00034 0.16000 36 A11 0.01531 -0.01531 -0.00164 0.16002 37 A12 0.01499 -0.01499 0.00501 0.18663 38 A13 0.00963 -0.00963 0.00249 0.21394 39 A14 0.01448 -0.01448 0.02198 0.24920 40 A15 -0.01101 0.01101 -0.01789 0.24999 41 A16 -0.01677 0.01677 0.00189 0.25191 42 A17 -0.01160 0.01160 -0.00764 0.26085 43 A18 0.01441 -0.01441 -0.00233 0.27670 44 A19 0.02354 -0.02354 0.00035 0.28422 45 A20 -0.00927 0.00927 0.01396 0.29400 46 A21 -0.00411 0.00411 -0.04332 0.30751 47 A22 -0.00957 0.00957 0.04143 0.33186 48 A23 -0.00375 0.00375 -0.01016 0.35199 49 A24 0.00351 -0.00351 0.00650 0.37230 50 A25 -0.03101 0.03101 0.01729 0.37230 51 A26 0.00860 -0.00860 0.01364 0.37230 52 A27 0.00927 -0.00927 0.00718 0.37230 53 A28 0.01110 -0.01110 0.01451 0.37230 54 A29 0.00663 -0.00663 0.01382 0.37230 55 A30 -0.00439 0.00439 0.01452 0.37230 56 A31 0.01921 -0.01921 0.01668 0.37230 57 A32 -0.00993 0.00993 0.01843 0.37230 58 A33 -0.00924 0.00924 0.01921 0.37230 59 A34 0.03725 -0.03725 -0.00754 0.37441 60 A35 0.04086 -0.04086 0.02114 0.38580 61 A36 -0.05293 0.05293 0.00734 0.40178 62 A37 -0.03305 0.03305 -0.04194 0.80209 63 A38 0.00776 -0.00776 -0.04071 0.80209 64 A39 0.00521 -0.00521 0.000001000.00000 65 A40 0.02825 -0.02825 0.000001000.00000 66 A41 -0.04114 0.04114 0.000001000.00000 67 A42 0.03429 -0.03429 0.000001000.00000 68 A43 0.00723 -0.00723 0.000001000.00000 69 A44 -0.03018 0.03018 0.000001000.00000 70 A45 -0.00169 0.00169 0.000001000.00000 71 A46 -0.00698 0.00698 0.000001000.00000 72 A47 0.00325 -0.00325 0.000001000.00000 73 A48 0.00411 -0.00411 0.000001000.00000 74 A49 0.02758 -0.02758 0.000001000.00000 75 D1 0.08118 -0.08118 0.000001000.00000 76 D2 0.08262 -0.08262 0.000001000.00000 77 D3 0.09597 -0.09597 0.000001000.00000 78 D4 0.09741 -0.09741 0.000001000.00000 79 D5 0.08978 -0.08978 0.000001000.00000 80 D6 0.09122 -0.09122 0.000001000.00000 81 D7 0.01057 -0.01057 0.000001000.00000 82 D8 0.00855 -0.00855 0.000001000.00000 83 D9 0.00293 -0.00293 0.000001000.00000 84 D10 0.01437 -0.01437 0.000001000.00000 85 D11 0.01235 -0.01235 0.000001000.00000 86 D12 0.00673 -0.00673 0.000001000.00000 87 D13 0.00316 -0.00316 0.000001000.00000 88 D14 0.00114 -0.00114 0.000001000.00000 89 D15 -0.00449 0.00449 0.000001000.00000 90 D16 -0.12295 0.12295 0.000001000.00000 91 D17 -0.12352 0.12352 0.000001000.00000 92 D18 -0.12534 0.12534 0.000001000.00000 93 D19 -0.11101 0.11101 0.000001000.00000 94 D20 -0.11159 0.11159 0.000001000.00000 95 D21 -0.11341 0.11341 0.000001000.00000 96 D22 -0.13600 0.13600 0.000001000.00000 97 D23 -0.13658 0.13658 0.000001000.00000 98 D24 -0.13840 0.13840 0.000001000.00000 99 D25 -0.08163 0.08163 0.000001000.00000 100 D26 -0.08273 0.08273 0.000001000.00000 101 D27 -0.08307 0.08307 0.000001000.00000 102 D28 -0.08417 0.08417 0.000001000.00000 103 D29 0.08461 -0.08461 0.000001000.00000 104 D30 0.09161 -0.09161 0.000001000.00000 105 D31 0.07120 -0.07120 0.000001000.00000 106 D32 0.08571 -0.08571 0.000001000.00000 107 D33 0.09271 -0.09271 0.000001000.00000 108 D34 0.07230 -0.07230 0.000001000.00000 109 D35 0.01018 -0.01018 0.000001000.00000 110 D36 0.00917 -0.00917 0.000001000.00000 111 D37 0.00522 -0.00522 0.000001000.00000 112 D38 0.02458 -0.02458 0.000001000.00000 113 D39 0.02357 -0.02357 0.000001000.00000 114 D40 0.01962 -0.01962 0.000001000.00000 115 D41 0.02319 -0.02319 0.000001000.00000 116 D42 0.02218 -0.02218 0.000001000.00000 117 D43 0.01823 -0.01823 0.000001000.00000 118 D44 -0.11244 0.11244 0.000001000.00000 119 D45 -0.11897 0.11897 0.000001000.00000 120 D46 -0.11321 0.11321 0.000001000.00000 121 D47 -0.11312 0.11312 0.000001000.00000 122 D48 -0.11966 0.11966 0.000001000.00000 123 D49 -0.11389 0.11389 0.000001000.00000 124 D50 -0.13290 0.13290 0.000001000.00000 125 D51 -0.13944 0.13944 0.000001000.00000 126 D52 -0.13367 0.13367 0.000001000.00000 127 D53 -0.00925 0.00925 0.000001000.00000 128 D54 -0.01134 0.01134 0.000001000.00000 129 D55 -0.00587 0.00587 0.000001000.00000 130 D56 -0.00692 0.00692 0.000001000.00000 131 D57 -0.00901 0.00901 0.000001000.00000 132 D58 -0.00354 0.00354 0.000001000.00000 133 D59 -0.00266 0.00266 0.000001000.00000 134 D60 -0.00474 0.00474 0.000001000.00000 135 D61 0.00073 -0.00073 0.000001000.00000 136 D62 -0.10247 0.10247 0.000001000.00000 137 D63 -0.05676 0.05676 0.000001000.00000 138 D64 -0.06699 0.06699 0.000001000.00000 139 D65 -0.10808 0.10808 0.000001000.00000 140 D66 -0.06236 0.06236 0.000001000.00000 141 D67 -0.07260 0.07260 0.000001000.00000 142 D68 0.09619 -0.09619 0.000001000.00000 143 D69 0.10178 -0.10178 0.000001000.00000 144 D70 0.04431 -0.04431 0.000001000.00000 145 D71 0.01362 -0.01362 0.000001000.00000 146 D72 0.00067 -0.00067 0.000001000.00000 147 D73 0.00008 -0.00008 0.000001000.00000 148 D74 -0.03061 0.03061 0.000001000.00000 149 D75 -0.04355 0.04355 0.000001000.00000 150 D76 0.00926 -0.00926 0.000001000.00000 151 D77 -0.02143 0.02143 0.000001000.00000 152 D78 -0.03437 0.03437 0.000001000.00000 153 D79 0.12623 -0.12623 0.000001000.00000 154 D80 0.13224 -0.13224 0.000001000.00000 155 D81 0.10689 -0.10689 0.000001000.00000 156 D82 0.11290 -0.11290 0.000001000.00000 157 D83 0.13909 -0.13909 0.000001000.00000 158 D84 0.14511 -0.14511 0.000001000.00000 159 D85 -0.13099 0.13099 0.000001000.00000 160 D86 -0.13703 0.13703 0.000001000.00000 RFO step: Lambda0=1.268235538D-01 Lambda=-4.73886789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.05718633 RMS(Int)= 0.00172564 Iteration 2 RMS(Cart)= 0.00194369 RMS(Int)= 0.00058327 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00058327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68938 0.03635 0.00000 -0.06313 -0.06283 2.62655 R2 2.92710 -0.00770 0.00000 0.02257 0.02205 2.94915 R3 2.02201 0.02899 0.00000 0.01482 0.01482 2.03683 R4 3.68067 -0.07746 0.00000 0.16165 0.16114 3.84181 R5 2.75485 -0.07810 0.00000 0.00739 0.00795 2.76280 R6 2.02201 0.01300 0.00000 0.00664 0.00664 2.02865 R7 2.78977 0.01928 0.00000 -0.04025 -0.04038 2.74939 R8 2.02201 0.01437 0.00000 0.00735 0.00735 2.02935 R9 2.86014 0.00594 0.00000 -0.02144 -0.02150 2.83864 R10 2.02201 0.02728 0.00000 0.01394 0.01394 2.03595 R11 3.59850 -0.07620 0.00000 0.17970 0.17981 3.77831 R12 2.92098 -0.00864 0.00000 -0.00878 -0.00901 2.91197 R13 2.02201 0.03459 0.00000 0.01768 0.01768 2.03969 R14 2.02201 0.03841 0.00000 0.01964 0.01964 2.04164 R15 2.02201 0.03682 0.00000 0.01882 0.01882 2.04083 R16 2.02201 0.03345 0.00000 0.01710 0.01710 2.03910 R17 2.90055 -0.02221 0.00000 -0.01965 -0.01930 2.88125 R18 2.72558 -0.02977 0.00000 -0.02826 -0.02774 2.69783 R19 2.37803 -0.08387 0.00000 -0.02118 -0.02118 2.35685 R20 2.64266 0.07774 0.00000 -0.02459 -0.02398 2.61867 R21 2.02201 0.02764 0.00000 0.01413 0.01413 2.03614 R22 2.90642 -0.01441 0.00000 0.00239 0.00184 2.90826 R23 2.02201 0.02898 0.00000 0.01482 0.01482 2.03682 R24 2.74927 -0.03374 0.00000 -0.01898 -0.01913 2.73013 R25 2.37803 -0.08143 0.00000 -0.02057 -0.02057 2.35746 A1 1.92575 0.00481 0.00000 0.02062 0.02054 1.94629 A2 1.97589 0.01849 0.00000 0.02847 0.02864 2.00453 A3 1.84108 -0.02316 0.00000 -0.02617 -0.02690 1.81418 A4 1.87039 -0.00206 0.00000 -0.01050 -0.01114 1.85925 A5 1.88021 0.00969 0.00000 0.00011 0.00020 1.88042 A6 1.96903 -0.00764 0.00000 -0.01251 -0.01171 1.95732 A7 1.90438 0.01148 0.00000 -0.00066 -0.00165 1.90273 A8 2.18970 -0.00417 0.00000 0.00204 0.00250 2.19221 A9 2.18874 -0.00740 0.00000 -0.00129 -0.00076 2.18798 A10 2.00987 0.00874 0.00000 0.02542 0.02432 2.03419 A11 2.13711 -0.00329 0.00000 -0.01169 -0.01114 2.12597 A12 2.13620 -0.00546 0.00000 -0.01374 -0.01318 2.12302 A13 1.81471 0.00523 0.00000 0.00950 0.00972 1.82443 A14 1.92992 0.00610 0.00000 -0.00429 -0.00413 1.92579 A15 1.91118 -0.00426 0.00000 0.00181 0.00091 1.91208 A16 1.94507 0.00577 0.00000 0.02377 0.02338 1.96846 A17 1.90868 -0.00496 0.00000 -0.00776 -0.00782 1.90086 A18 1.94949 -0.00720 0.00000 -0.02101 -0.02040 1.92908 A19 1.86856 0.00007 0.00000 -0.01904 -0.01922 1.84934 A20 2.00422 -0.00075 0.00000 0.00412 0.00455 2.00876 A21 1.83965 0.00169 0.00000 0.00834 0.00802 1.84767 A22 1.90131 0.00494 0.00000 0.01117 0.01082 1.91213 A23 1.94257 -0.00595 0.00000 -0.00213 -0.00162 1.94095 A24 1.90739 -0.00050 0.00000 -0.00308 -0.00313 1.90427 A25 1.90389 0.00153 0.00000 0.02608 0.02570 1.92959 A26 1.83170 0.00143 0.00000 -0.00179 -0.00194 1.82977 A27 1.99214 -0.00382 0.00000 -0.01498 -0.01464 1.97751 A28 1.95347 0.00103 0.00000 -0.01200 -0.01172 1.94175 A29 1.87105 0.00003 0.00000 0.00074 0.00075 1.87180 A30 1.91335 -0.00015 0.00000 0.00141 0.00129 1.91464 A31 1.92485 -0.01410 0.00000 -0.02106 -0.02116 1.90368 A32 2.17963 0.03263 0.00000 0.02914 0.02910 2.20873 A33 2.17869 -0.01858 0.00000 -0.00821 -0.00826 2.17043 A34 1.95633 0.00025 0.00000 -0.04159 -0.04020 1.91614 A35 1.83618 -0.00694 0.00000 -0.02744 -0.02795 1.80823 A36 1.93046 -0.00539 0.00000 0.02558 0.02487 1.95533 A37 1.80735 -0.00369 0.00000 0.02234 0.02112 1.82847 A38 1.95174 0.00631 0.00000 0.00824 0.00827 1.96001 A39 1.97607 0.00910 0.00000 0.00927 0.00973 1.98580 A40 1.82474 -0.00387 0.00000 -0.01634 -0.01632 1.80842 A41 2.01081 0.00879 0.00000 0.03094 0.03039 2.04120 A42 1.92124 -0.00779 0.00000 -0.03913 -0.03803 1.88320 A43 1.80229 -0.00743 0.00000 -0.00728 -0.00718 1.79511 A44 1.97994 0.00856 0.00000 0.03657 0.03603 2.01597 A45 1.92198 0.00225 0.00000 -0.00020 -0.00010 1.92187 A46 1.96224 -0.01518 0.00000 -0.00420 -0.00592 1.95632 A47 2.14981 0.03749 0.00000 0.02401 0.02490 2.17471 A48 2.16886 -0.02203 0.00000 -0.02006 -0.01923 2.14963 A49 1.75355 0.04524 0.00000 0.01030 0.00908 1.76263 D1 1.13020 -0.01110 0.00000 -0.07957 -0.07897 1.05123 D2 -1.98404 -0.00759 0.00000 -0.08314 -0.08288 -2.06692 D3 -3.05696 0.00220 0.00000 -0.05910 -0.05788 -3.11484 D4 0.11198 0.00571 0.00000 -0.06267 -0.06178 0.05019 D5 -0.89583 -0.01214 0.00000 -0.07546 -0.07415 -0.96998 D6 2.27311 -0.00863 0.00000 -0.07903 -0.07806 2.19505 D7 -0.71804 0.02033 0.00000 0.01551 0.01614 -0.70190 D8 -2.81397 0.01756 0.00000 0.01731 0.01784 -2.79613 D9 1.37408 0.01895 0.00000 0.02529 0.02571 1.39979 D10 -2.87646 -0.00410 0.00000 -0.02550 -0.02502 -2.90148 D11 1.31079 -0.00687 0.00000 -0.02369 -0.02332 1.28747 D12 -0.78434 -0.00548 0.00000 -0.01572 -0.01546 -0.79980 D13 1.28339 0.00073 0.00000 -0.00473 -0.00508 1.27831 D14 -0.81254 -0.00205 0.00000 -0.00293 -0.00338 -0.81592 D15 -2.90768 -0.00065 0.00000 0.00504 0.00449 -2.90319 D16 -2.87352 -0.01392 0.00000 0.07187 0.07188 -2.80164 D17 1.45727 -0.00592 0.00000 0.07965 0.07909 1.53636 D18 -0.68242 -0.00957 0.00000 0.07106 0.07107 -0.61135 D19 1.35276 -0.01239 0.00000 0.06129 0.06170 1.41446 D20 -0.59963 -0.00439 0.00000 0.06906 0.06891 -0.53072 D21 -2.73933 -0.00804 0.00000 0.06048 0.06089 -2.67843 D22 -0.70806 -0.01165 0.00000 0.08150 0.08198 -0.62608 D23 -2.66045 -0.00365 0.00000 0.08927 0.08918 -2.57127 D24 1.48304 -0.00729 0.00000 0.08069 0.08117 1.56421 D25 -0.29371 0.00259 0.00000 0.06895 0.06998 -0.22373 D26 2.85022 0.00635 0.00000 0.07113 0.07158 2.92181 D27 2.82056 -0.00086 0.00000 0.07259 0.07393 2.89449 D28 -0.31870 0.00290 0.00000 0.07476 0.07554 -0.24316 D29 -0.87600 0.01030 0.00000 -0.05270 -0.05277 -0.92877 D30 -2.96561 -0.00256 0.00000 -0.08405 -0.08404 -3.04965 D31 1.16216 0.00535 0.00000 -0.05587 -0.05630 1.10585 D32 2.26325 0.00655 0.00000 -0.05487 -0.05437 2.20888 D33 0.17365 -0.00632 0.00000 -0.08622 -0.08564 0.08801 D34 -1.98177 0.00159 0.00000 -0.05804 -0.05790 -2.03968 D35 1.23718 -0.01202 0.00000 -0.02221 -0.02225 1.21493 D36 -2.93295 -0.00616 0.00000 -0.01917 -0.01956 -2.95251 D37 -0.83279 -0.00605 0.00000 -0.01477 -0.01511 -0.84790 D38 -2.96671 0.00119 0.00000 -0.00974 -0.00906 -2.97577 D39 -0.85366 0.00705 0.00000 -0.00670 -0.00637 -0.86003 D40 1.24650 0.00716 0.00000 -0.00230 -0.00192 1.24458 D41 -0.80272 -0.00756 0.00000 -0.02569 -0.02473 -0.82745 D42 1.31033 -0.00169 0.00000 -0.02265 -0.02204 1.28830 D43 -2.87269 -0.00158 0.00000 -0.01825 -0.01759 -2.89028 D44 -0.51745 -0.00342 0.00000 0.07113 0.07157 -0.44589 D45 -2.48257 0.00372 0.00000 0.07523 0.07619 -2.40638 D46 1.61486 0.00031 0.00000 0.08402 0.08504 1.69990 D47 1.46049 -0.00215 0.00000 0.07922 0.07938 1.53987 D48 -0.50463 0.00498 0.00000 0.08332 0.08401 -0.42062 D49 -2.69038 0.00158 0.00000 0.09210 0.09286 -2.59752 D50 -2.66130 -0.00329 0.00000 0.08957 0.08970 -2.57160 D51 1.65677 0.00384 0.00000 0.09367 0.09433 1.75109 D52 -0.52898 0.00044 0.00000 0.10246 0.10318 -0.42581 D53 -0.45556 0.00263 0.00000 0.01291 0.01345 -0.44211 D54 1.56361 0.00590 0.00000 0.01978 0.01993 1.58354 D55 -2.62095 0.00635 0.00000 0.01488 0.01510 -2.60585 D56 -2.63254 0.00048 0.00000 0.01304 0.01351 -2.61904 D57 -0.61337 0.00376 0.00000 0.01991 0.01998 -0.59339 D58 1.48526 0.00420 0.00000 0.01501 0.01515 1.50040 D59 1.54635 0.00160 0.00000 0.01089 0.01130 1.55765 D60 -2.71766 0.00488 0.00000 0.01776 0.01778 -2.69988 D61 -0.61904 0.00532 0.00000 0.01286 0.01295 -0.60609 D62 -1.38758 -0.00663 0.00000 0.05597 0.05582 -1.33176 D63 0.58277 -0.01660 0.00000 0.01817 0.01738 0.60015 D64 2.71621 -0.00456 0.00000 0.04773 0.04760 2.76382 D65 1.76107 0.00061 0.00000 0.07578 0.07598 1.83705 D66 -2.55177 -0.00936 0.00000 0.03798 0.03755 -2.51423 D67 -0.41833 0.00268 0.00000 0.06755 0.06777 -0.35056 D68 -0.38105 0.00300 0.00000 -0.05988 -0.06007 -0.44112 D69 2.75350 -0.00398 0.00000 -0.07949 -0.07950 2.67399 D70 -0.53301 -0.00526 0.00000 -0.03896 -0.03714 -0.57014 D71 1.57683 -0.00037 0.00000 -0.01459 -0.01333 1.56350 D72 -2.62641 0.00206 0.00000 -0.00067 0.00076 -2.62564 D73 -2.58900 -0.00104 0.00000 0.00919 0.01025 -2.57875 D74 -0.47917 0.00384 0.00000 0.03356 0.03406 -0.44511 D75 1.60078 0.00627 0.00000 0.04747 0.04815 1.64894 D76 1.57703 -0.01127 0.00000 -0.02036 -0.01969 1.55734 D77 -2.59632 -0.00638 0.00000 0.00401 0.00412 -2.59221 D78 -0.51637 -0.00395 0.00000 0.01793 0.01821 -0.49816 D79 2.25962 -0.00748 0.00000 -0.09341 -0.09352 2.16610 D80 -0.95157 -0.00438 0.00000 -0.09813 -0.09838 -1.04995 D81 0.28139 -0.00232 0.00000 -0.08361 -0.08332 0.19807 D82 -2.92980 0.00078 0.00000 -0.08833 -0.08818 -3.01798 D83 -1.83820 -0.00927 0.00000 -0.12237 -0.12161 -1.95981 D84 1.23380 -0.00617 0.00000 -0.12709 -0.12648 1.10733 D85 0.07151 -0.00645 0.00000 0.08826 0.08883 0.16034 D86 -2.99959 -0.01238 0.00000 0.09097 0.09155 -2.90804 Item Value Threshold Converged? Maximum Force 0.083872 0.000450 NO RMS Force 0.019886 0.000300 NO Maximum Displacement 0.285494 0.001800 NO RMS Displacement 0.057464 0.001200 NO Predicted change in Energy= 2.199135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.410999 -0.600938 1.111300 2 6 0 -3.380458 -0.975589 0.257208 3 6 0 -2.486089 0.164189 0.061051 4 6 0 -2.973288 1.458450 0.513044 5 6 0 -4.311338 1.610864 -0.152411 6 6 0 -5.239955 0.583248 0.523017 7 1 0 -3.269830 -1.938694 -0.203908 8 1 0 -5.115355 -1.383541 1.341869 9 1 0 -2.279945 2.236167 0.238859 10 1 0 -4.748750 2.595015 -0.080780 11 1 0 -4.152659 1.369310 -1.193429 12 1 0 -5.748240 1.014127 1.372904 13 1 0 -5.963703 0.272719 -0.214618 14 1 0 -1.520701 0.054025 -0.396249 15 6 0 -4.405847 0.073442 3.957622 16 6 0 -3.450604 0.078652 2.769274 17 6 0 -3.235771 1.419834 2.494760 18 6 0 -4.508290 2.089591 3.043028 19 8 0 -5.297361 1.182728 3.844398 20 1 0 -2.547410 -0.474150 2.968295 21 1 0 -2.361845 1.853235 2.953190 22 8 0 -4.795745 3.294212 2.892837 23 8 0 -4.408923 -0.738209 4.904563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389911 0.000000 3 C 2.322439 1.462009 0.000000 4 C 2.581860 2.481086 1.454913 0.000000 5 C 2.549307 2.779221 2.338796 1.502144 0.000000 6 C 1.560622 2.440975 2.823615 2.429786 1.540951 7 H 2.195820 1.073515 2.259772 3.484615 3.699561 8 H 1.077844 2.086332 3.308928 3.654082 3.441770 9 H 3.653999 3.395120 2.089785 1.077379 2.161168 10 H 3.427718 3.838708 3.323953 2.190130 1.079358 11 H 3.043090 2.863424 2.409044 2.076273 1.080392 12 H 2.113075 3.287878 3.617317 2.938901 2.178845 13 H 2.220861 2.907584 3.490211 3.298185 2.127161 14 H 3.324981 2.223917 1.073887 2.215679 3.204818 15 C 2.925126 3.980572 4.344763 3.979395 4.389187 16 C 2.032998 2.725220 2.876122 2.687424 3.409513 17 C 2.716366 3.281102 2.839296 1.999397 2.863712 18 C 3.313607 4.292800 4.085175 3.025787 3.237097 19 O 3.381853 4.604431 4.822280 4.071272 4.138843 20 H 2.633908 2.880174 2.977130 3.153502 4.146990 21 H 3.689791 4.038334 3.351534 2.546376 3.674781 22 O 4.300477 5.213519 4.811503 3.514938 3.513096 23 O 3.795747 4.765711 5.288782 5.115838 5.576795 6 7 8 9 10 6 C 0.000000 7 H 3.281768 0.000000 8 H 2.134081 2.470543 0.000000 9 H 3.402138 4.313394 4.728473 0.000000 10 H 2.157096 4.770417 4.241137 2.515142 0.000000 11 H 2.178599 3.563907 3.864286 2.511960 1.759450 12 H 1.079961 4.165093 2.479983 3.848182 2.368836 13 H 1.079048 3.485314 2.426014 4.198909 2.624325 14 H 3.867555 2.658453 4.243723 2.396155 4.120249 15 C 3.571015 4.759995 3.077070 4.798545 4.773322 16 C 2.915830 3.597523 2.635695 3.525382 4.017472 17 C 2.933326 4.308558 3.566638 2.582458 3.209917 18 C 3.025700 5.320099 3.914731 3.584741 3.173555 19 O 3.375536 5.499358 3.589082 4.818137 4.207440 20 H 3.787779 3.567863 3.172790 3.855798 4.854125 21 H 3.975189 5.017014 4.544765 2.742433 3.930970 22 O 3.628043 6.269095 4.938525 3.806877 3.055076 23 O 4.651323 5.369839 3.688941 5.928596 6.006622 11 12 13 14 15 11 H 0.000000 12 H 3.042712 0.000000 13 H 2.332480 1.765314 0.000000 14 H 3.048389 4.682284 4.452087 0.000000 15 C 5.317584 3.060666 4.458050 5.223087 0.000000 16 C 4.226310 2.846769 3.906014 3.707515 1.524692 17 C 3.800786 2.781306 4.012258 3.628338 2.306906 18 C 4.311942 2.341670 4.003937 4.989774 2.216266 19 O 5.169609 2.517936 4.212807 5.789665 1.427632 20 H 4.826502 3.873700 4.728616 3.557142 2.175411 21 H 4.542648 3.830023 5.050388 3.894024 2.890413 22 O 4.562497 2.901075 4.488856 5.660637 3.414549 23 O 6.456997 4.163780 5.444753 6.088355 1.247190 16 17 18 19 20 16 C 0.000000 17 C 1.385742 0.000000 18 C 2.288563 1.538986 0.000000 19 O 2.405283 2.475459 1.444725 0.000000 20 H 1.077478 2.070085 3.228530 3.327917 0.000000 21 H 2.090064 1.077841 2.161286 3.140236 2.334820 22 O 3.487764 2.470886 1.247517 2.369694 4.388765 23 O 2.478930 3.441015 3.386981 2.367122 2.698906 21 22 23 21 H 0.000000 22 O 2.829121 0.000000 23 O 3.835879 4.522951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883536 -1.128971 0.815698 2 6 0 -2.006358 -1.570083 0.125378 3 6 0 -2.327139 -0.607485 -0.927226 4 6 0 -1.651096 0.679066 -0.859968 5 6 0 -1.928671 1.178539 0.529245 6 6 0 -1.128276 0.263621 1.476252 7 1 0 -2.563731 -2.461352 0.343117 8 1 0 -0.547578 -1.786130 1.601205 9 1 0 -2.026548 1.339770 -1.623677 10 1 0 -1.658721 2.208202 0.707946 11 1 0 -2.992217 1.060779 0.678407 12 1 0 -0.140619 0.659505 1.660987 13 1 0 -1.676301 0.205630 2.403964 14 1 0 -3.028107 -0.835384 -1.708212 15 6 0 1.911209 -0.877885 -0.010571 16 6 0 0.520280 -0.888339 -0.634984 17 6 0 0.319076 0.411595 -1.070840 18 6 0 1.237060 1.229088 -0.144834 19 8 0 2.132856 0.386774 0.613643 20 1 0 0.427322 -1.626995 -1.413897 21 1 0 0.570417 0.599539 -2.101978 22 8 0 1.274189 2.475400 -0.104537 23 8 0 2.750553 -1.799479 -0.051201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2922021 0.7866473 0.6155946 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0508104872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008582 0.004228 0.000552 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.399266432551E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048289559 0.034445715 0.033741787 2 6 0.110891910 0.093002204 -0.028261212 3 6 -0.048441155 -0.092224056 0.022853216 4 6 -0.003726383 -0.007194154 0.032401685 5 6 -0.014521185 -0.019095421 0.044579073 6 6 0.046094667 -0.001984235 0.010950255 7 1 0.007704995 -0.011656218 -0.000707782 8 1 -0.009297703 -0.016269740 0.023404820 9 1 0.013112775 0.022590957 0.012231409 10 1 -0.007626190 0.025848334 0.004497443 11 1 -0.002410490 -0.004551394 -0.031076341 12 1 -0.016954856 0.015426388 0.018771784 13 1 -0.017061527 -0.016530157 -0.014655914 14 1 0.010959648 -0.001082592 -0.006894776 15 6 -0.009519113 -0.051307414 0.015075383 16 6 -0.047711991 -0.087441869 -0.004722548 17 6 -0.018247472 0.071409020 -0.070704385 18 6 -0.004615581 0.060375943 -0.016532938 19 8 0.050005311 0.009979850 -0.010073977 20 1 0.010254644 -0.026581778 -0.006535674 21 1 0.020798374 0.017010542 -0.005807869 22 8 -0.005443228 -0.062659643 0.018012199 23 8 -0.015955893 0.048489717 -0.040545639 ------------------------------------------------------------------- Cartesian Forces: Max 0.110891910 RMS 0.035975500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081419542 RMS 0.018047244 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00459 0.00525 0.00585 0.00902 0.01175 Eigenvalues --- 0.01480 0.01606 0.01869 0.02124 0.02696 Eigenvalues --- 0.03105 0.03531 0.04246 0.04489 0.04758 Eigenvalues --- 0.05020 0.05268 0.05386 0.05470 0.05567 Eigenvalues --- 0.06155 0.06614 0.06969 0.07195 0.07548 Eigenvalues --- 0.07651 0.07813 0.08524 0.09315 0.09603 Eigenvalues --- 0.10135 0.12015 0.13009 0.15742 0.15993 Eigenvalues --- 0.16002 0.18580 0.21284 0.24847 0.24965 Eigenvalues --- 0.25168 0.26180 0.27589 0.28396 0.29422 Eigenvalues --- 0.30825 0.33231 0.35096 0.37203 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37274 0.37412 0.38472 Eigenvalues --- 0.40333 0.80208 0.802591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D84 D82 D80 D86 D65 1 0.40413 0.39887 0.39182 -0.36645 0.30993 D66 D67 D69 D62 D63 1 0.30430 0.30097 -0.29443 0.05146 0.04583 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.13566 -0.13566 -0.10793 0.01606 2 R2 -0.03990 0.03990 0.00119 0.00525 3 R3 0.00655 -0.00655 0.00245 0.00585 4 R4 -0.43994 0.43994 0.00024 0.00902 5 R5 -0.10938 0.10938 0.00270 0.01175 6 R6 0.00294 -0.00294 0.00446 0.01480 7 R7 0.07669 -0.07669 -0.00056 0.00459 8 R8 0.00325 -0.00325 0.00047 0.01869 9 R9 0.03579 -0.03579 -0.00102 0.02124 10 R10 0.00616 -0.00616 0.00205 0.02696 11 R11 -0.46349 0.46349 0.00595 0.03105 12 R12 0.00074 -0.00074 0.00494 0.03531 13 R13 0.00782 -0.00782 0.00865 0.04246 14 R14 0.00868 -0.00868 -0.00646 0.04489 15 R15 0.00832 -0.00832 -0.00544 0.04758 16 R16 0.00756 -0.00756 -0.00290 0.05020 17 R17 0.00773 -0.00773 -0.00023 0.05268 18 R18 0.00813 -0.00813 0.01193 0.05386 19 R19 -0.00937 0.00937 -0.00349 0.05470 20 R20 0.12608 -0.12608 -0.00325 0.05567 21 R21 0.00625 -0.00625 -0.00289 0.06155 22 R22 -0.01986 0.01986 -0.01026 0.06614 23 R23 0.00655 -0.00655 -0.00075 0.06969 24 R24 -0.01295 0.01295 -0.00256 0.07195 25 R25 -0.00909 0.00909 -0.00523 0.07548 26 A1 -0.00217 0.00217 0.00181 0.07651 27 A2 -0.00073 0.00073 0.00106 0.07813 28 A3 -0.01143 0.01143 -0.01668 0.08524 29 A4 0.00529 -0.00529 -0.02897 0.09315 30 A5 -0.00458 0.00458 -0.00115 0.09603 31 A6 0.01321 -0.01321 -0.01363 0.10135 32 A7 0.02162 -0.02162 0.01182 0.12015 33 A8 -0.01003 0.01003 -0.00195 0.13009 34 A9 -0.01195 0.01195 -0.00196 0.15742 35 A10 -0.02031 0.02031 -0.00138 0.15993 36 A11 0.01083 -0.01083 0.00092 0.16002 37 A12 0.00950 -0.00950 0.00772 0.18580 38 A13 0.01618 -0.01618 0.00284 0.21284 39 A14 0.01511 -0.01511 0.02372 0.24847 40 A15 -0.01267 0.01267 -0.00613 0.24965 41 A16 -0.01072 0.01072 0.00328 0.25168 42 A17 -0.01931 0.01931 -0.00973 0.26180 43 A18 0.01077 -0.01077 -0.00084 0.27589 44 A19 0.02144 -0.02144 0.00251 0.28396 45 A20 -0.00916 0.00916 0.01243 0.29422 46 A21 -0.00236 0.00236 -0.03715 0.30825 47 A22 -0.00543 0.00543 0.03716 0.33231 48 A23 -0.00769 0.00769 -0.00410 0.35096 49 A24 0.00320 -0.00320 0.02095 0.37203 50 A25 -0.02339 0.02339 0.00000 0.37230 51 A26 0.00771 -0.00771 0.00000 0.37230 52 A27 0.00498 -0.00498 0.00000 0.37230 53 A28 0.01038 -0.01038 0.00000 0.37230 54 A29 0.00460 -0.00460 0.00000 0.37230 55 A30 -0.00400 0.00400 0.00000 0.37230 56 A31 0.01240 -0.01240 0.00000 0.37230 57 A32 0.00171 -0.00171 0.00000 0.37230 58 A33 -0.01393 0.01393 0.03071 0.37274 59 A34 0.03191 -0.03191 -0.01608 0.37412 60 A35 0.03741 -0.03741 0.02705 0.38472 61 A36 -0.05312 0.05312 0.01107 0.40333 62 A37 -0.03175 0.03175 -0.00147 0.80208 63 A38 0.00989 -0.00989 -0.04335 0.80259 64 A39 0.01029 -0.01029 0.000001000.00000 65 A40 0.03458 -0.03458 0.000001000.00000 66 A41 -0.04041 0.04041 0.000001000.00000 67 A42 0.02653 -0.02653 0.000001000.00000 68 A43 0.00584 -0.00584 0.000001000.00000 69 A44 -0.02687 0.02687 0.000001000.00000 70 A45 -0.00257 0.00257 0.000001000.00000 71 A46 -0.00587 0.00587 0.000001000.00000 72 A47 0.00763 -0.00763 0.000001000.00000 73 A48 -0.00337 0.00337 0.000001000.00000 74 A49 0.04427 -0.04427 0.000001000.00000 75 D1 0.05465 -0.05465 0.000001000.00000 76 D2 0.07066 -0.07066 0.000001000.00000 77 D3 0.05945 -0.05945 0.000001000.00000 78 D4 0.07546 -0.07546 0.000001000.00000 79 D5 0.06741 -0.06741 0.000001000.00000 80 D6 0.08342 -0.08342 0.000001000.00000 81 D7 0.01973 -0.01973 0.000001000.00000 82 D8 0.01508 -0.01508 0.000001000.00000 83 D9 0.01225 -0.01225 0.000001000.00000 84 D10 0.01835 -0.01835 0.000001000.00000 85 D11 0.01370 -0.01370 0.000001000.00000 86 D12 0.01087 -0.01087 0.000001000.00000 87 D13 0.00235 -0.00235 0.000001000.00000 88 D14 -0.00230 0.00230 0.000001000.00000 89 D15 -0.00513 0.00513 0.000001000.00000 90 D16 -0.12990 0.12990 0.000001000.00000 91 D17 -0.12465 0.12465 0.000001000.00000 92 D18 -0.13176 0.13176 0.000001000.00000 93 D19 -0.11963 0.11963 0.000001000.00000 94 D20 -0.11439 0.11439 0.000001000.00000 95 D21 -0.12150 0.12150 0.000001000.00000 96 D22 -0.13071 0.13071 0.000001000.00000 97 D23 -0.12547 0.12547 0.000001000.00000 98 D24 -0.13257 0.13257 0.000001000.00000 99 D25 -0.06524 0.06524 0.000001000.00000 100 D26 -0.07072 0.07072 0.000001000.00000 101 D27 -0.08117 0.08117 0.000001000.00000 102 D28 -0.08665 0.08665 0.000001000.00000 103 D29 0.07782 -0.07782 0.000001000.00000 104 D30 0.07296 -0.07296 0.000001000.00000 105 D31 0.05803 -0.05803 0.000001000.00000 106 D32 0.08329 -0.08329 0.000001000.00000 107 D33 0.07843 -0.07843 0.000001000.00000 108 D34 0.06350 -0.06350 0.000001000.00000 109 D35 0.00021 -0.00021 0.000001000.00000 110 D36 0.00314 -0.00314 0.000001000.00000 111 D37 -0.00007 0.00007 0.000001000.00000 112 D38 0.02297 -0.02297 0.000001000.00000 113 D39 0.02590 -0.02590 0.000001000.00000 114 D40 0.02269 -0.02269 0.000001000.00000 115 D41 0.01547 -0.01547 0.000001000.00000 116 D42 0.01840 -0.01840 0.000001000.00000 117 D43 0.01519 -0.01519 0.000001000.00000 118 D44 -0.11393 0.11393 0.000001000.00000 119 D45 -0.12446 0.12446 0.000001000.00000 120 D46 -0.11323 0.11323 0.000001000.00000 121 D47 -0.11186 0.11186 0.000001000.00000 122 D48 -0.12239 0.12239 0.000001000.00000 123 D49 -0.11116 0.11116 0.000001000.00000 124 D50 -0.13144 0.13144 0.000001000.00000 125 D51 -0.14197 0.14197 0.000001000.00000 126 D52 -0.13075 0.13075 0.000001000.00000 127 D53 -0.00442 0.00442 0.000001000.00000 128 D54 -0.00302 0.00302 0.000001000.00000 129 D55 0.00104 -0.00104 0.000001000.00000 130 D56 -0.00357 0.00357 0.000001000.00000 131 D57 -0.00217 0.00217 0.000001000.00000 132 D58 0.00189 -0.00189 0.000001000.00000 133 D59 0.00097 -0.00097 0.000001000.00000 134 D60 0.00237 -0.00237 0.000001000.00000 135 D61 0.00643 -0.00643 0.000001000.00000 136 D62 -0.09630 0.09630 0.000001000.00000 137 D63 -0.05562 0.05562 0.000001000.00000 138 D64 -0.05839 0.05839 0.000001000.00000 139 D65 -0.10341 0.10341 0.000001000.00000 140 D66 -0.06273 0.06273 0.000001000.00000 141 D67 -0.06550 0.06550 0.000001000.00000 142 D68 0.08769 -0.08769 0.000001000.00000 143 D69 0.09490 -0.09490 0.000001000.00000 144 D70 0.03706 -0.03706 0.000001000.00000 145 D71 0.00924 -0.00924 0.000001000.00000 146 D72 -0.00441 0.00441 0.000001000.00000 147 D73 -0.00094 0.00094 0.000001000.00000 148 D74 -0.02876 0.02876 0.000001000.00000 149 D75 -0.04241 0.04241 0.000001000.00000 150 D76 0.00267 -0.00267 0.000001000.00000 151 D77 -0.02515 0.02515 0.000001000.00000 152 D78 -0.03881 0.03881 0.000001000.00000 153 D79 0.12626 -0.12626 0.000001000.00000 154 D80 0.10231 -0.10231 0.000001000.00000 155 D81 0.09916 -0.09916 0.000001000.00000 156 D82 0.07521 -0.07521 0.000001000.00000 157 D83 0.12885 -0.12885 0.000001000.00000 158 D84 0.10490 -0.10490 0.000001000.00000 159 D85 -0.12186 0.12186 0.000001000.00000 160 D86 -0.09886 0.09886 0.000001000.00000 RFO step: Lambda0=1.162546301D-01 Lambda=-3.71054951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.05113219 RMS(Int)= 0.00126931 Iteration 2 RMS(Cart)= 0.00137847 RMS(Int)= 0.00049061 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00049061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62655 0.05999 0.00000 -0.04108 -0.04071 2.58584 R2 2.94915 -0.01403 0.00000 0.01017 0.00967 2.95882 R3 2.03683 0.02290 0.00000 0.00926 0.00926 2.04609 R4 3.84181 -0.06834 0.00000 0.17720 0.17681 4.01862 R5 2.76280 -0.07577 0.00000 0.00999 0.01033 2.77312 R6 2.02865 0.01156 0.00000 0.00524 0.00524 2.03389 R7 2.74939 0.03039 0.00000 -0.03055 -0.03080 2.71859 R8 2.02935 0.01290 0.00000 0.00590 0.00590 2.03525 R9 2.83864 0.01072 0.00000 -0.01131 -0.01112 2.82752 R10 2.03595 0.02163 0.00000 0.00880 0.00880 2.04475 R11 3.77831 -0.06583 0.00000 0.19350 0.19336 3.97168 R12 2.91197 -0.00497 0.00000 -0.00436 -0.00432 2.90766 R13 2.03969 0.02696 0.00000 0.01075 0.01075 2.05044 R14 2.04164 0.03061 0.00000 0.01250 0.01250 2.05415 R15 2.04083 0.02891 0.00000 0.01162 0.01162 2.05245 R16 2.03910 0.02622 0.00000 0.01052 0.01052 2.04963 R17 2.88125 -0.01788 0.00000 -0.01597 -0.01567 2.86558 R18 2.69783 -0.01551 0.00000 -0.01304 -0.01265 2.68518 R19 2.35685 -0.06230 0.00000 -0.01186 -0.01186 2.34499 R20 2.61867 0.08142 0.00000 -0.02022 -0.01960 2.59908 R21 2.03614 0.02103 0.00000 0.00816 0.00816 2.04429 R22 2.90826 -0.01213 0.00000 0.00273 0.00229 2.91055 R23 2.03682 0.02123 0.00000 0.00786 0.00786 2.04469 R24 2.73013 -0.02282 0.00000 -0.00882 -0.00904 2.72110 R25 2.35746 -0.06142 0.00000 -0.01190 -0.01190 2.34557 A1 1.94629 0.00465 0.00000 0.01870 0.01857 1.96486 A2 2.00453 0.01865 0.00000 0.02727 0.02680 2.03133 A3 1.81418 -0.02353 0.00000 -0.02514 -0.02547 1.78871 A4 1.85925 -0.00305 0.00000 0.00139 0.00090 1.86015 A5 1.88042 0.01044 0.00000 -0.00012 -0.00030 1.88012 A6 1.95732 -0.00724 0.00000 -0.02364 -0.02291 1.93440 A7 1.90273 0.01013 0.00000 0.00091 0.00058 1.90331 A8 2.19221 -0.00194 0.00000 0.00391 0.00397 2.19618 A9 2.18798 -0.00824 0.00000 -0.00435 -0.00429 2.18369 A10 2.03419 0.00671 0.00000 0.01455 0.01382 2.04800 A11 2.12597 -0.00339 0.00000 -0.00826 -0.00792 2.11806 A12 2.12302 -0.00333 0.00000 -0.00632 -0.00596 2.11706 A13 1.82443 0.00667 0.00000 0.01268 0.01282 1.83725 A14 1.92579 0.00417 0.00000 -0.00086 -0.00095 1.92484 A15 1.91208 -0.00124 0.00000 0.00117 0.00056 1.91264 A16 1.96846 0.00794 0.00000 0.02360 0.02319 1.99165 A17 1.90086 -0.00931 0.00000 -0.01200 -0.01215 1.88871 A18 1.92908 -0.00774 0.00000 -0.02299 -0.02237 1.90671 A19 1.84934 0.00211 0.00000 -0.01167 -0.01167 1.83767 A20 2.00876 -0.00051 0.00000 0.00314 0.00345 2.01221 A21 1.84767 0.00040 0.00000 0.00624 0.00595 1.85362 A22 1.91213 0.00309 0.00000 0.00579 0.00535 1.91748 A23 1.94095 -0.00519 0.00000 0.00018 0.00066 1.94161 A24 1.90427 -0.00028 0.00000 -0.00385 -0.00385 1.90041 A25 1.92959 0.00113 0.00000 0.01794 0.01761 1.94720 A26 1.82977 0.00086 0.00000 -0.00055 -0.00071 1.82906 A27 1.97751 -0.00382 0.00000 -0.01422 -0.01391 1.96360 A28 1.94175 0.00197 0.00000 -0.00817 -0.00801 1.93374 A29 1.87180 0.00033 0.00000 0.00392 0.00402 1.87581 A30 1.91464 -0.00040 0.00000 0.00053 0.00045 1.91509 A31 1.90368 -0.01288 0.00000 -0.01472 -0.01458 1.88911 A32 2.20873 0.02889 0.00000 0.02138 0.02116 2.22989 A33 2.17043 -0.01619 0.00000 -0.00728 -0.00749 2.16294 A34 1.91614 -0.00146 0.00000 -0.04119 -0.03998 1.87616 A35 1.80823 -0.00757 0.00000 -0.02518 -0.02553 1.78270 A36 1.95533 -0.00495 0.00000 0.01913 0.01845 1.97378 A37 1.82847 -0.00408 0.00000 0.01864 0.01753 1.84600 A38 1.96001 0.00729 0.00000 0.01268 0.01258 1.97258 A39 1.98580 0.00962 0.00000 0.01122 0.01151 1.99731 A40 1.80842 -0.00525 0.00000 -0.02190 -0.02182 1.78660 A41 2.04120 0.00820 0.00000 0.02778 0.02700 2.06820 A42 1.88320 -0.00871 0.00000 -0.03873 -0.03746 1.84574 A43 1.79511 -0.00523 0.00000 -0.00304 -0.00273 1.79239 A44 2.01597 0.00924 0.00000 0.03757 0.03684 2.05281 A45 1.92187 0.00267 0.00000 0.00314 0.00297 1.92484 A46 1.95632 -0.01334 0.00000 -0.00638 -0.00749 1.94883 A47 2.17471 0.03275 0.00000 0.02252 0.02302 2.19773 A48 2.14963 -0.01919 0.00000 -0.01499 -0.01454 2.13510 A49 1.76263 0.04135 0.00000 0.00491 0.00430 1.76693 D1 1.05123 -0.00956 0.00000 -0.05731 -0.05708 0.99414 D2 -2.06692 -0.00710 0.00000 -0.07868 -0.07878 -2.14570 D3 -3.11484 0.00388 0.00000 -0.02059 -0.01954 -3.13439 D4 0.05019 0.00635 0.00000 -0.04196 -0.04124 0.00896 D5 -0.96998 -0.01084 0.00000 -0.05187 -0.05087 -1.02086 D6 2.19505 -0.00838 0.00000 -0.07324 -0.07256 2.12249 D7 -0.70190 0.02066 0.00000 0.01880 0.01911 -0.68278 D8 -2.79613 0.01723 0.00000 0.01946 0.01982 -2.77631 D9 1.39979 0.01926 0.00000 0.02698 0.02725 1.42704 D10 -2.90148 -0.00370 0.00000 -0.02871 -0.02849 -2.92997 D11 1.28747 -0.00714 0.00000 -0.02805 -0.02778 1.25968 D12 -0.79980 -0.00510 0.00000 -0.02052 -0.02035 -0.82015 D13 1.27831 0.00092 0.00000 -0.00156 -0.00192 1.27639 D14 -0.81592 -0.00251 0.00000 -0.00090 -0.00122 -0.81714 D15 -2.90319 -0.00047 0.00000 0.00662 0.00622 -2.89697 D16 -2.80164 -0.01500 0.00000 0.06545 0.06564 -2.73600 D17 1.53636 -0.00614 0.00000 0.07294 0.07255 1.60891 D18 -0.61135 -0.01021 0.00000 0.06490 0.06503 -0.54632 D19 1.41446 -0.01336 0.00000 0.05663 0.05717 1.47163 D20 -0.53072 -0.00449 0.00000 0.06411 0.06408 -0.46664 D21 -2.67843 -0.00857 0.00000 0.05608 0.05656 -2.62188 D22 -0.62608 -0.01202 0.00000 0.06838 0.06896 -0.55712 D23 -2.57127 -0.00315 0.00000 0.07587 0.07587 -2.49539 D24 1.56421 -0.00722 0.00000 0.06783 0.06835 1.63256 D25 -0.22373 0.00175 0.00000 0.04623 0.04686 -0.17687 D26 2.92181 0.00595 0.00000 0.05437 0.05466 2.97647 D27 2.89449 -0.00061 0.00000 0.06767 0.06850 2.96299 D28 -0.24316 0.00360 0.00000 0.07581 0.07630 -0.16686 D29 -0.92877 0.01433 0.00000 -0.02772 -0.02768 -0.95645 D30 -3.04965 -0.00131 0.00000 -0.06290 -0.06281 -3.11245 D31 1.10585 0.00647 0.00000 -0.03441 -0.03476 1.07110 D32 2.20888 0.01013 0.00000 -0.03585 -0.03548 2.17340 D33 0.08801 -0.00551 0.00000 -0.07103 -0.07060 0.01740 D34 -2.03968 0.00227 0.00000 -0.04254 -0.04256 -2.08223 D35 1.21493 -0.01039 0.00000 -0.01911 -0.01900 1.19593 D36 -2.95251 -0.00527 0.00000 -0.01824 -0.01852 -2.97104 D37 -0.84790 -0.00564 0.00000 -0.01674 -0.01701 -0.86491 D38 -2.97577 0.00318 0.00000 0.00063 0.00137 -2.97440 D39 -0.86003 0.00830 0.00000 0.00149 0.00185 -0.85818 D40 1.24458 0.00793 0.00000 0.00300 0.00336 1.24794 D41 -0.82745 -0.00807 0.00000 -0.02142 -0.02051 -0.84796 D42 1.28830 -0.00295 0.00000 -0.02056 -0.02003 1.26826 D43 -2.89028 -0.00332 0.00000 -0.01906 -0.01852 -2.90880 D44 -0.44589 -0.00472 0.00000 0.06434 0.06457 -0.38132 D45 -2.40638 0.00120 0.00000 0.06918 0.06982 -2.33656 D46 1.69990 -0.00117 0.00000 0.07688 0.07786 1.77776 D47 1.53987 -0.00248 0.00000 0.07353 0.07350 1.61337 D48 -0.42062 0.00344 0.00000 0.07838 0.07876 -0.34186 D49 -2.59752 0.00107 0.00000 0.08607 0.08679 -2.51073 D50 -2.57160 -0.00408 0.00000 0.07958 0.07963 -2.49197 D51 1.75109 0.00184 0.00000 0.08443 0.08489 1.83598 D52 -0.42581 -0.00053 0.00000 0.09212 0.09292 -0.33289 D53 -0.44211 0.00286 0.00000 0.00871 0.00921 -0.43290 D54 1.58354 0.00581 0.00000 0.01413 0.01426 1.59780 D55 -2.60585 0.00668 0.00000 0.01248 0.01265 -2.59320 D56 -2.61904 0.00032 0.00000 0.00880 0.00922 -2.60982 D57 -0.59339 0.00327 0.00000 0.01422 0.01427 -0.57912 D58 1.50040 0.00413 0.00000 0.01257 0.01266 1.51306 D59 1.55765 0.00196 0.00000 0.00967 0.01006 1.56771 D60 -2.69988 0.00491 0.00000 0.01508 0.01511 -2.68477 D61 -0.60609 0.00577 0.00000 0.01343 0.01350 -0.59259 D62 -1.33176 -0.00670 0.00000 0.04053 0.04043 -1.29133 D63 0.60015 -0.01793 0.00000 0.00359 0.00311 0.60326 D64 2.76382 -0.00448 0.00000 0.03749 0.03765 2.80147 D65 1.83705 0.00081 0.00000 0.06560 0.06567 1.90272 D66 -2.51423 -0.01042 0.00000 0.02866 0.02835 -2.48588 D67 -0.35056 0.00303 0.00000 0.06256 0.06289 -0.28767 D68 -0.44112 0.00401 0.00000 -0.03809 -0.03835 -0.47946 D69 2.67399 -0.00244 0.00000 -0.06193 -0.06184 2.61216 D70 -0.57014 -0.00773 0.00000 -0.03689 -0.03506 -0.60520 D71 1.56350 -0.00309 0.00000 -0.01656 -0.01542 1.54808 D72 -2.62564 0.00161 0.00000 0.00547 0.00696 -2.61869 D73 -2.57875 -0.00147 0.00000 0.01154 0.01264 -2.56611 D74 -0.44511 0.00318 0.00000 0.03188 0.03228 -0.41283 D75 1.64894 0.00787 0.00000 0.05391 0.05465 1.70359 D76 1.55734 -0.01350 0.00000 -0.02399 -0.02324 1.53410 D77 -2.59221 -0.00885 0.00000 -0.00366 -0.00360 -2.59580 D78 -0.49816 -0.00416 0.00000 0.01837 0.01877 -0.47939 D79 2.16610 -0.00571 0.00000 -0.08131 -0.08139 2.08471 D80 -1.04995 -0.00366 0.00000 -0.06530 -0.06545 -1.11540 D81 0.19807 0.00028 0.00000 -0.06558 -0.06540 0.13267 D82 -3.01798 0.00232 0.00000 -0.04958 -0.04946 -3.06744 D83 -1.95981 -0.00895 0.00000 -0.10989 -0.10922 -2.06903 D84 1.10733 -0.00691 0.00000 -0.09389 -0.09328 1.01404 D85 0.16034 -0.00748 0.00000 0.06440 0.06457 0.22491 D86 -2.90804 -0.01206 0.00000 0.04681 0.04744 -2.86060 Item Value Threshold Converged? Maximum Force 0.081420 0.000450 NO RMS Force 0.018047 0.000300 NO Maximum Displacement 0.226629 0.001800 NO RMS Displacement 0.051234 0.001200 NO Predicted change in Energy= 1.981992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.430964 -0.591496 1.084473 2 6 0 -3.402884 -0.995703 0.276945 3 6 0 -2.508150 0.141984 0.034877 4 6 0 -2.960725 1.440281 0.458219 5 6 0 -4.291734 1.627244 -0.199243 6 6 0 -5.227783 0.615448 0.484553 7 1 0 -3.266779 -1.986150 -0.121667 8 1 0 -5.162739 -1.345561 1.345682 9 1 0 -2.229928 2.195100 0.199419 10 1 0 -4.709835 2.625659 -0.123850 11 1 0 -4.148358 1.384179 -1.248982 12 1 0 -5.728690 1.067622 1.335593 13 1 0 -5.962757 0.303848 -0.249690 14 1 0 -1.555406 0.012335 -0.450325 15 6 0 -4.382786 0.035082 3.976839 16 6 0 -3.409918 0.103296 2.815659 17 6 0 -3.250313 1.441253 2.539893 18 6 0 -4.544410 2.059359 3.101548 19 8 0 -5.320879 1.092706 3.833746 20 1 0 -2.486752 -0.427762 3.005449 21 1 0 -2.384989 1.939527 2.956626 22 8 0 -4.880472 3.250917 3.012764 23 8 0 -4.365854 -0.750482 4.937294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368368 0.000000 3 C 2.310164 1.467473 0.000000 4 C 2.584939 2.482414 1.438616 0.000000 5 C 2.567122 2.810100 2.332806 1.496261 0.000000 6 C 1.565739 2.443187 2.796923 2.412591 1.538667 7 H 2.180632 1.076291 2.264725 3.488604 3.756749 8 H 1.082746 2.088466 3.313283 3.660241 3.461648 9 H 3.659645 3.400450 2.078405 1.082033 2.175417 10 H 3.447884 3.870791 3.322839 2.191646 1.085047 11 H 3.070532 2.923700 2.425206 2.080421 1.087009 12 H 2.121280 3.284421 3.594516 2.927505 2.175715 13 H 2.219915 2.918755 3.470085 3.287067 2.132191 14 H 3.314973 2.226710 1.077010 2.199864 3.187235 15 C 2.959848 3.963829 4.366320 4.046916 4.470227 16 C 2.126564 2.766390 2.923599 2.747149 3.491368 17 C 2.764824 3.329108 2.917877 2.101721 2.936327 18 C 3.332941 4.314495 4.150561 3.143009 3.338531 19 O 3.344696 4.548735 4.821485 4.133439 4.196412 20 H 2.738050 2.933698 3.024791 3.194153 4.213200 21 H 3.754604 4.102727 3.432630 2.612041 3.700366 22 O 4.322558 5.263245 4.915403 3.672810 3.646905 23 O 3.856649 4.765112 5.318012 5.180342 5.660661 6 7 8 9 10 6 C 0.000000 7 H 3.313811 0.000000 8 H 2.142738 2.481558 0.000000 9 H 3.400550 4.319839 4.738310 0.000000 10 H 2.163186 4.832308 4.258548 2.537681 0.000000 11 H 2.182028 3.661576 3.900350 2.536894 1.767046 12 H 1.086111 4.184511 2.478680 3.847523 2.365484 13 H 1.084617 3.539601 2.430183 4.208628 2.641299 14 H 3.837199 2.651557 4.252337 2.375208 4.109316 15 C 3.639629 4.704104 3.072049 4.854831 4.861450 16 C 3.000164 3.607513 2.707840 3.551441 4.085684 17 C 2.969304 4.339500 3.584668 2.662197 3.260146 18 C 3.066030 5.328001 3.880576 3.714514 3.278910 19 O 3.384307 5.417007 3.487207 4.896692 4.287877 20 H 3.867357 3.579926 3.279952 3.849567 4.904894 21 H 3.993220 5.066002 4.593782 2.773366 3.919824 22 O 3.668539 6.313124 4.897596 4.006875 3.202876 23 O 4.736621 5.322398 3.726770 5.973784 6.093589 11 12 13 14 15 11 H 0.000000 12 H 3.045928 0.000000 13 H 2.336181 1.775179 0.000000 14 H 3.040264 4.660411 4.421536 0.000000 15 C 5.402242 3.139073 4.520187 5.253035 0.000000 16 C 4.325189 2.915000 3.994192 3.756879 1.516399 17 C 3.894267 2.780700 4.053741 3.722354 2.307515 18 C 4.420388 2.346201 4.040337 5.073486 2.211324 19 O 5.224355 2.531346 4.208177 5.805106 1.420937 20 H 4.913679 3.941415 4.818069 3.606032 2.180085 21 H 4.594020 3.816845 5.075070 4.001199 2.942607 22 O 4.709902 2.880825 4.527711 5.791154 3.393925 23 O 6.547830 4.258530 5.528699 6.124291 1.240915 16 17 18 19 20 16 C 0.000000 17 C 1.375372 0.000000 18 C 2.279252 1.540195 0.000000 19 O 2.380589 2.466330 1.439943 0.000000 20 H 1.081794 2.071951 3.229390 3.321170 0.000000 21 H 2.107628 1.082002 2.167594 3.178977 2.369977 22 O 3.479784 2.481111 1.241222 2.350712 4.388921 23 O 2.478726 3.434481 3.361108 2.351006 2.714258 21 22 23 21 H 0.000000 22 O 2.819633 0.000000 23 O 3.883686 4.469881 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907966 -1.087654 0.855466 2 6 0 -1.978994 -1.591388 0.168748 3 6 0 -2.347087 -0.654401 -0.898979 4 6 0 -1.720061 0.640324 -0.887090 5 6 0 -2.002404 1.202360 0.470553 6 6 0 -1.187842 0.335110 1.446186 7 1 0 -2.477402 -2.522987 0.373963 8 1 0 -0.531760 -1.692279 1.671087 9 1 0 -2.093636 1.245560 -1.702521 10 1 0 -1.743694 2.247827 0.602436 11 1 0 -3.070323 1.080963 0.633035 12 1 0 -0.204287 0.764020 1.614392 13 1 0 -1.735013 0.295884 2.381846 14 1 0 -3.066210 -0.920881 -1.655154 15 6 0 1.918963 -0.891672 0.000616 16 6 0 0.558916 -0.878198 -0.669873 17 6 0 0.360304 0.417501 -1.086247 18 6 0 1.278734 1.219888 -0.145577 19 8 0 2.103249 0.354714 0.657595 20 1 0 0.465784 -1.619069 -1.452634 21 1 0 0.583404 0.652367 -2.118620 22 8 0 1.373945 2.456657 -0.101217 23 8 0 2.777526 -1.786700 -0.040208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934094 0.7659100 0.6045506 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.2234532362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008533 0.003570 0.000101 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.588867295052E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066299833 0.033707325 0.026878824 2 6 0.113131381 0.083342293 -0.036707476 3 6 -0.040927086 -0.088035073 0.023369693 4 6 0.002735741 -0.002984400 0.014486971 5 6 -0.016600135 -0.016693196 0.042865616 6 6 0.040603919 -0.004328359 0.015467264 7 1 0.008462341 -0.010201853 0.000356896 8 1 -0.006976610 -0.012370266 0.022497375 9 1 0.009860801 0.020768354 0.013820578 10 1 -0.005648354 0.021716729 0.004149649 11 1 -0.002795901 -0.003252432 -0.026131478 12 1 -0.014569047 0.013552879 0.015407921 13 1 -0.014464858 -0.015091467 -0.011535214 14 1 0.010903450 -0.002512678 -0.003510815 15 6 -0.006138379 -0.045059568 0.007281067 16 6 -0.030142202 -0.082391841 0.004622180 17 6 -0.021244938 0.068229512 -0.050438686 18 6 -0.005357133 0.050312076 -0.019184043 19 8 0.040994218 0.016407299 -0.002006100 20 1 0.007314265 -0.025091714 -0.009364201 21 1 0.017045916 0.014822486 -0.011382951 22 8 -0.003625678 -0.051814939 0.012584265 23 8 -0.016261877 0.036968830 -0.033527336 ------------------------------------------------------------------- Cartesian Forces: Max 0.113131381 RMS 0.033057363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077923637 RMS 0.016571642 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00365 0.00523 0.00566 0.00939 0.01201 Eigenvalues --- 0.01387 0.01858 0.02136 0.02691 0.03020 Eigenvalues --- 0.03392 0.03473 0.03989 0.04391 0.04759 Eigenvalues --- 0.04996 0.05175 0.05298 0.05379 0.05605 Eigenvalues --- 0.06022 0.06523 0.06897 0.07144 0.07582 Eigenvalues --- 0.07740 0.07967 0.08537 0.08995 0.09726 Eigenvalues --- 0.10227 0.11928 0.13055 0.15734 0.15987 Eigenvalues --- 0.16001 0.18569 0.21171 0.24692 0.24950 Eigenvalues --- 0.25170 0.26228 0.27519 0.28359 0.29408 Eigenvalues --- 0.30503 0.32979 0.35016 0.36921 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37343 0.38258 Eigenvalues --- 0.40461 0.80109 0.802091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D84 D82 D80 D86 D69 1 0.47900 0.45282 0.44272 -0.37963 -0.17926 D65 D66 D67 D68 D62 1 0.17668 0.17603 0.14806 -0.10148 0.09523 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.16301 -0.16301 -0.13883 0.03473 2 R2 -0.04563 0.04563 0.00059 0.00523 3 R3 0.02476 -0.02476 0.00181 0.00566 4 R4 -0.49673 0.49673 -0.00126 0.00939 5 R5 -0.16714 0.16714 0.00030 0.01201 6 R6 0.01222 -0.01222 -0.00616 0.01387 7 R7 0.08470 -0.08470 0.00053 0.01858 8 R8 0.01362 -0.01362 -0.00115 0.02136 9 R9 0.03675 -0.03675 0.00230 0.02691 10 R10 0.02338 -0.02338 0.01188 0.03020 11 R11 -0.51482 0.51482 0.00653 0.03392 12 R12 -0.00717 0.00717 -0.00226 0.00365 13 R13 0.02923 -0.02923 -0.01213 0.03989 14 R14 0.03304 -0.03304 -0.00516 0.04391 15 R15 0.03130 -0.03130 0.00288 0.04759 16 R16 0.02840 -0.02840 -0.00181 0.04996 17 R17 -0.00538 0.00538 -0.00396 0.05175 18 R18 -0.01006 0.01006 0.00710 0.05298 19 R19 -0.03397 0.03397 0.00124 0.05379 20 R20 0.17812 -0.17812 0.00207 0.05605 21 R21 0.02291 -0.02291 0.00643 0.06022 22 R22 -0.02915 0.02915 0.00460 0.06523 23 R23 0.02332 -0.02332 -0.00197 0.06897 24 R24 -0.03751 0.03751 -0.00163 0.07144 25 R25 -0.03337 0.03337 0.00357 0.07582 26 A1 0.02035 -0.02035 0.00138 0.07740 27 A2 0.03547 -0.03547 -0.00193 0.07967 28 A3 -0.05216 0.05216 -0.01200 0.08537 29 A4 -0.00822 0.00822 -0.01725 0.08995 30 A5 -0.00691 0.00691 -0.00079 0.09726 31 A6 0.00833 -0.00833 0.00433 0.10227 32 A7 0.03403 -0.03403 0.00599 0.11928 33 A8 -0.01048 0.01048 -0.00060 0.13055 34 A9 -0.02357 0.02357 -0.00310 0.15734 35 A10 -0.00667 0.00667 -0.00217 0.15987 36 A11 0.00378 -0.00378 -0.00007 0.16001 37 A12 0.00294 -0.00294 0.00926 0.18569 38 A13 0.04219 -0.04219 0.00312 0.21171 39 A14 0.02082 -0.02082 -0.02111 0.24692 40 A15 -0.01922 0.01922 -0.00117 0.24950 41 A16 0.01259 -0.01259 0.00205 0.25170 42 A17 -0.04721 0.04721 -0.01053 0.26228 43 A18 -0.01013 0.01013 0.00014 0.27519 44 A19 0.01693 -0.01693 0.00331 0.28359 45 A20 -0.00948 0.00948 0.01223 0.29408 46 A21 0.00421 -0.00421 -0.03264 0.30503 47 A22 0.00181 -0.00181 0.02688 0.32979 48 A23 -0.01429 0.01429 -0.00051 0.35016 49 A24 0.00034 -0.00034 0.03114 0.36921 50 A25 -0.00931 0.00931 -0.00078 0.37227 51 A26 0.00963 -0.00963 0.00000 0.37230 52 A27 -0.01071 0.01071 0.00000 0.37230 53 A28 0.00675 -0.00675 0.00000 0.37230 54 A29 0.00862 -0.00862 0.00000 0.37230 55 A30 -0.00509 0.00509 0.00000 0.37230 56 A31 -0.00342 0.00342 0.00000 0.37230 57 A32 0.03456 -0.03456 0.00000 0.37230 58 A33 -0.03174 0.03174 0.00407 0.37234 59 A34 0.00055 -0.00055 -0.00557 0.37343 60 A35 0.02472 -0.02472 0.01937 0.38258 61 A36 -0.05770 0.05770 0.00855 0.40461 62 A37 -0.02732 0.02732 -0.03157 0.80109 63 A38 0.02854 -0.02854 -0.00145 0.80209 64 A39 0.03073 -0.03073 0.000001000.00000 65 A40 0.03321 -0.03321 0.000001000.00000 66 A41 -0.02954 0.02954 0.000001000.00000 67 A42 -0.00681 0.00681 0.000001000.00000 68 A43 0.00398 -0.00398 0.000001000.00000 69 A44 0.00186 -0.00186 0.000001000.00000 70 A45 -0.00160 0.00160 0.000001000.00000 71 A46 -0.01541 0.01541 0.000001000.00000 72 A47 0.03868 -0.03868 0.000001000.00000 73 A48 -0.02568 0.02568 0.000001000.00000 74 A49 0.08332 -0.08332 0.000001000.00000 75 D1 -0.00275 0.00275 0.000001000.00000 76 D2 0.01252 -0.01252 0.000001000.00000 77 D3 0.03283 -0.03283 0.000001000.00000 78 D4 0.04810 -0.04810 0.000001000.00000 79 D5 0.02583 -0.02583 0.000001000.00000 80 D6 0.04110 -0.04110 0.000001000.00000 81 D7 0.05702 -0.05702 0.000001000.00000 82 D8 0.04802 -0.04802 0.000001000.00000 83 D9 0.05390 -0.05390 0.000001000.00000 84 D10 0.00276 -0.00276 0.000001000.00000 85 D11 -0.00623 0.00623 0.000001000.00000 86 D12 -0.00036 0.00036 0.000001000.00000 87 D13 0.00095 -0.00095 0.000001000.00000 88 D14 -0.00805 0.00805 0.000001000.00000 89 D15 -0.00217 0.00217 0.000001000.00000 90 D16 -0.13015 0.13015 0.000001000.00000 91 D17 -0.11053 0.11053 0.000001000.00000 92 D18 -0.13283 0.13283 0.000001000.00000 93 D19 -0.12485 0.12485 0.000001000.00000 94 D20 -0.10522 0.10522 0.000001000.00000 95 D21 -0.12752 0.12752 0.000001000.00000 96 D22 -0.11549 0.11549 0.000001000.00000 97 D23 -0.09587 0.09587 0.000001000.00000 98 D24 -0.11817 0.11817 0.000001000.00000 99 D25 -0.03194 0.03194 0.000001000.00000 100 D26 -0.03650 0.03650 0.000001000.00000 101 D27 -0.04707 0.04707 0.000001000.00000 102 D28 -0.05162 0.05162 0.000001000.00000 103 D29 0.07895 -0.07895 0.000001000.00000 104 D30 0.02547 -0.02547 0.000001000.00000 105 D31 0.03715 -0.03715 0.000001000.00000 106 D32 0.08351 -0.08351 0.000001000.00000 107 D33 0.03002 -0.03002 0.000001000.00000 108 D34 0.04171 -0.04171 0.000001000.00000 109 D35 -0.02891 0.02891 0.000001000.00000 110 D36 -0.02022 0.02022 0.000001000.00000 111 D37 -0.02261 0.02261 0.000001000.00000 112 D38 0.03336 -0.03336 0.000001000.00000 113 D39 0.04205 -0.04205 0.000001000.00000 114 D40 0.03966 -0.03966 0.000001000.00000 115 D41 -0.00578 0.00578 0.000001000.00000 116 D42 0.00292 -0.00292 0.000001000.00000 117 D43 0.00052 -0.00052 0.000001000.00000 118 D44 -0.10205 0.10205 0.000001000.00000 119 D45 -0.11585 0.11585 0.000001000.00000 120 D46 -0.08690 0.08690 0.000001000.00000 121 D47 -0.08762 0.08762 0.000001000.00000 122 D48 -0.10142 0.10142 0.000001000.00000 123 D49 -0.07247 0.07247 0.000001000.00000 124 D50 -0.10940 0.10940 0.000001000.00000 125 D51 -0.12319 0.12319 0.000001000.00000 126 D52 -0.09425 0.09425 0.000001000.00000 127 D53 0.00723 -0.00723 0.000001000.00000 128 D54 0.01766 -0.01766 0.000001000.00000 129 D55 0.02072 -0.02072 0.000001000.00000 130 D56 0.00702 -0.00702 0.000001000.00000 131 D57 0.01745 -0.01745 0.000001000.00000 132 D58 0.02051 -0.02051 0.000001000.00000 133 D59 0.01469 -0.01469 0.000001000.00000 134 D60 0.02512 -0.02512 0.000001000.00000 135 D61 0.02818 -0.02818 0.000001000.00000 136 D62 -0.09343 0.09343 0.000001000.00000 137 D63 -0.07710 0.07710 0.000001000.00000 138 D64 -0.03927 0.03927 0.000001000.00000 139 D65 -0.07948 0.07948 0.000001000.00000 140 D66 -0.06315 0.06315 0.000001000.00000 141 D67 -0.02532 0.02532 0.000001000.00000 142 D68 0.08112 -0.08112 0.000001000.00000 143 D69 0.07023 -0.07023 0.000001000.00000 144 D70 0.01053 -0.01053 0.000001000.00000 145 D71 -0.00671 0.00671 0.000001000.00000 146 D72 -0.00468 0.00468 0.000001000.00000 147 D73 0.00971 -0.00971 0.000001000.00000 148 D74 -0.00753 0.00753 0.000001000.00000 149 D75 -0.00550 0.00550 0.000001000.00000 150 D76 -0.02675 0.02675 0.000001000.00000 151 D77 -0.04399 0.04399 0.000001000.00000 152 D78 -0.04195 0.04195 0.000001000.00000 153 D79 0.10207 -0.10207 0.000001000.00000 154 D80 0.05463 -0.05463 0.000001000.00000 155 D81 0.07222 -0.07222 0.000001000.00000 156 D82 0.02479 -0.02479 0.000001000.00000 157 D83 0.06839 -0.06839 0.000001000.00000 158 D84 0.02095 -0.02095 0.000001000.00000 159 D85 -0.10252 0.10252 0.000001000.00000 160 D86 -0.05954 0.05954 0.000001000.00000 RFO step: Lambda0=1.572804804D-01 Lambda=-2.65924792D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04480975 RMS(Int)= 0.00065671 Iteration 2 RMS(Cart)= 0.00079283 RMS(Int)= 0.00023851 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00023851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58584 0.06946 0.00000 -0.04066 -0.04034 2.54550 R2 2.95882 -0.01877 0.00000 0.00617 0.00591 2.96473 R3 2.04609 0.01876 0.00000 -0.00251 -0.00251 2.04358 R4 4.01862 -0.05678 0.00000 0.19468 0.19452 4.21314 R5 2.77312 -0.07076 0.00000 0.03742 0.03753 2.81065 R6 2.03389 0.01033 0.00000 -0.00038 -0.00038 2.03351 R7 2.71859 0.03186 0.00000 -0.02868 -0.02894 2.68965 R8 2.03525 0.01153 0.00000 -0.00041 -0.00041 2.03484 R9 2.82752 0.01170 0.00000 -0.00901 -0.00882 2.81870 R10 2.04475 0.01784 0.00000 -0.00226 -0.00226 2.04248 R11 3.97168 -0.05359 0.00000 0.20444 0.20428 4.17596 R12 2.90766 -0.00309 0.00000 0.00069 0.00077 2.90843 R13 2.05044 0.02245 0.00000 -0.00272 -0.00272 2.04773 R14 2.05415 0.02559 0.00000 -0.00290 -0.00290 2.05125 R15 2.05245 0.02443 0.00000 -0.00259 -0.00259 2.04987 R16 2.04963 0.02195 0.00000 -0.00253 -0.00253 2.04710 R17 2.86558 -0.01515 0.00000 -0.00528 -0.00512 2.86046 R18 2.68518 -0.00769 0.00000 0.00177 0.00188 2.68707 R19 2.34499 -0.04957 0.00000 0.00394 0.00394 2.34893 R20 2.59908 0.07792 0.00000 -0.04239 -0.04203 2.55705 R21 2.04429 0.01692 0.00000 -0.00267 -0.00267 2.04162 R22 2.91055 -0.01166 0.00000 0.00561 0.00544 2.91599 R23 2.04469 0.01607 0.00000 -0.00364 -0.00364 2.04105 R24 2.72110 -0.01727 0.00000 0.00634 0.00624 2.72734 R25 2.34557 -0.04966 0.00000 0.00350 0.00350 2.34907 A1 1.96486 0.00524 0.00000 0.00598 0.00608 1.97094 A2 2.03133 0.01771 0.00000 0.00470 0.00447 2.03580 A3 1.78871 -0.02369 0.00000 -0.00327 -0.00336 1.78535 A4 1.86015 -0.00334 0.00000 0.00793 0.00795 1.86810 A5 1.88012 0.00994 0.00000 -0.00021 -0.00051 1.87961 A6 1.93440 -0.00647 0.00000 -0.01679 -0.01650 1.91790 A7 1.90331 0.00936 0.00000 -0.00397 -0.00385 1.89947 A8 2.19618 -0.00078 0.00000 0.00377 0.00361 2.19979 A9 2.18369 -0.00859 0.00000 0.00023 0.00006 2.18376 A10 2.04800 0.00508 0.00000 0.00408 0.00374 2.05174 A11 2.11806 -0.00350 0.00000 -0.00392 -0.00375 2.11430 A12 2.11706 -0.00162 0.00000 -0.00019 -0.00002 2.11704 A13 1.83725 0.00838 0.00000 0.00141 0.00150 1.83874 A14 1.92484 0.00307 0.00000 -0.00144 -0.00133 1.92352 A15 1.91264 0.00003 0.00000 0.00245 0.00211 1.91475 A16 1.99165 0.00870 0.00000 0.00808 0.00797 1.99961 A17 1.88871 -0.01267 0.00000 -0.00071 -0.00077 1.88794 A18 1.90671 -0.00740 0.00000 -0.00937 -0.00911 1.89761 A19 1.83767 0.00408 0.00000 -0.00389 -0.00379 1.83388 A20 2.01221 -0.00061 0.00000 0.00230 0.00240 2.01461 A21 1.85362 -0.00079 0.00000 0.00022 0.00006 1.85368 A22 1.91748 0.00168 0.00000 0.00001 -0.00024 1.91724 A23 1.94161 -0.00478 0.00000 0.00332 0.00352 1.94513 A24 1.90041 0.00012 0.00000 -0.00175 -0.00173 1.89868 A25 1.94720 0.00029 0.00000 0.00634 0.00620 1.95340 A26 1.82906 0.00068 0.00000 -0.00106 -0.00113 1.82792 A27 1.96360 -0.00343 0.00000 -0.00420 -0.00405 1.95955 A28 1.93374 0.00271 0.00000 -0.00310 -0.00306 1.93067 A29 1.87581 0.00038 0.00000 0.00057 0.00061 1.87642 A30 1.91509 -0.00056 0.00000 0.00131 0.00128 1.91637 A31 1.88911 -0.01158 0.00000 -0.00302 -0.00291 1.88620 A32 2.22989 0.02561 0.00000 -0.00009 -0.00016 2.22973 A33 2.16294 -0.01435 0.00000 0.00264 0.00256 2.16550 A34 1.87616 -0.00319 0.00000 -0.02067 -0.01999 1.85617 A35 1.78270 -0.00803 0.00000 -0.01690 -0.01689 1.76582 A36 1.97378 -0.00462 0.00000 0.01683 0.01633 1.99012 A37 1.84600 -0.00425 0.00000 0.01244 0.01196 1.85796 A38 1.97258 0.00803 0.00000 0.00335 0.00336 1.97595 A39 1.99731 0.01003 0.00000 0.00173 0.00196 1.99927 A40 1.78660 -0.00600 0.00000 -0.01975 -0.01950 1.76710 A41 2.06820 0.00706 0.00000 0.01640 0.01578 2.08398 A42 1.84574 -0.00949 0.00000 -0.01916 -0.01858 1.82716 A43 1.79239 -0.00328 0.00000 0.00012 0.00032 1.79270 A44 2.05281 0.00929 0.00000 0.01784 0.01731 2.07012 A45 1.92484 0.00340 0.00000 0.00620 0.00615 1.93099 A46 1.94883 -0.01154 0.00000 -0.00008 -0.00050 1.94833 A47 2.19773 0.02855 0.00000 0.00169 0.00178 2.19951 A48 2.13510 -0.01691 0.00000 -0.00043 -0.00034 2.13476 A49 1.76693 0.03746 0.00000 -0.01461 -0.01475 1.75217 D1 0.99414 -0.00947 0.00000 -0.01892 -0.01878 0.97536 D2 -2.14570 -0.00779 0.00000 -0.03965 -0.03967 -2.18537 D3 -3.13439 0.00507 0.00000 0.00119 0.00150 -3.13288 D4 0.00896 0.00675 0.00000 -0.01954 -0.01938 -0.01043 D5 -1.02086 -0.01001 0.00000 -0.01947 -0.01897 -1.03983 D6 2.12249 -0.00833 0.00000 -0.04020 -0.03986 2.08263 D7 -0.68278 0.02104 0.00000 0.00280 0.00286 -0.67993 D8 -2.77631 0.01722 0.00000 0.00379 0.00392 -2.77239 D9 1.42704 0.01931 0.00000 0.00512 0.00523 1.43226 D10 -2.92997 -0.00311 0.00000 -0.01371 -0.01371 -2.94368 D11 1.25968 -0.00693 0.00000 -0.01272 -0.01265 1.24704 D12 -0.82015 -0.00485 0.00000 -0.01139 -0.01134 -0.83149 D13 1.27639 0.00110 0.00000 0.00184 0.00167 1.27806 D14 -0.81714 -0.00272 0.00000 0.00283 0.00273 -0.81440 D15 -2.89697 -0.00064 0.00000 0.00416 0.00404 -2.89293 D16 -2.73600 -0.01476 0.00000 0.05478 0.05498 -2.68102 D17 1.60891 -0.00556 0.00000 0.05540 0.05545 1.66436 D18 -0.54632 -0.01000 0.00000 0.05525 0.05545 -0.49087 D19 1.47163 -0.01343 0.00000 0.04968 0.04993 1.52156 D20 -0.46664 -0.00423 0.00000 0.05030 0.05040 -0.41624 D21 -2.62188 -0.00867 0.00000 0.05015 0.05040 -2.57147 D22 -0.55712 -0.01168 0.00000 0.04940 0.04961 -0.50751 D23 -2.49539 -0.00248 0.00000 0.05002 0.05008 -2.44531 D24 1.63256 -0.00691 0.00000 0.04988 0.05008 1.68264 D25 -0.17687 0.00109 0.00000 0.01582 0.01602 -0.16084 D26 2.97647 0.00507 0.00000 0.01904 0.01912 2.99558 D27 2.96299 -0.00057 0.00000 0.03637 0.03668 2.99967 D28 -0.16686 0.00341 0.00000 0.03959 0.03977 -0.12709 D29 -0.95645 0.01724 0.00000 -0.01275 -0.01273 -0.96918 D30 -3.11245 -0.00028 0.00000 -0.02259 -0.02256 -3.13501 D31 1.07110 0.00694 0.00000 -0.01165 -0.01181 1.05928 D32 2.17340 0.01325 0.00000 -0.01599 -0.01585 2.15755 D33 0.01740 -0.00427 0.00000 -0.02583 -0.02568 -0.00828 D34 -2.08223 0.00295 0.00000 -0.01490 -0.01494 -2.09717 D35 1.19593 -0.00978 0.00000 -0.00341 -0.00330 1.19263 D36 -2.97104 -0.00510 0.00000 -0.00481 -0.00489 -2.97592 D37 -0.86491 -0.00589 0.00000 -0.00545 -0.00555 -0.87046 D38 -2.97440 0.00491 0.00000 0.00052 0.00081 -2.97359 D39 -0.85818 0.00959 0.00000 -0.00087 -0.00077 -0.85895 D40 1.24794 0.00879 0.00000 -0.00152 -0.00143 1.24651 D41 -0.84796 -0.00806 0.00000 -0.00662 -0.00614 -0.85410 D42 1.26826 -0.00338 0.00000 -0.00802 -0.00772 1.26054 D43 -2.90880 -0.00418 0.00000 -0.00866 -0.00839 -2.91718 D44 -0.38132 -0.00512 0.00000 0.04835 0.04850 -0.33282 D45 -2.33656 -0.00028 0.00000 0.05404 0.05431 -2.28225 D46 1.77776 -0.00179 0.00000 0.05032 0.05078 1.82854 D47 1.61337 -0.00203 0.00000 0.05092 0.05096 1.66433 D48 -0.34186 0.00282 0.00000 0.05660 0.05677 -0.28510 D49 -2.51073 0.00130 0.00000 0.05288 0.05324 -2.45749 D50 -2.49197 -0.00429 0.00000 0.05444 0.05447 -2.43749 D51 1.83598 0.00056 0.00000 0.06013 0.06029 1.89627 D52 -0.33289 -0.00096 0.00000 0.05641 0.05676 -0.27613 D53 -0.43290 0.00307 0.00000 -0.00050 -0.00028 -0.43317 D54 1.59780 0.00579 0.00000 0.00016 0.00022 1.59802 D55 -2.59320 0.00692 0.00000 0.00030 0.00038 -2.59282 D56 -2.60982 0.00026 0.00000 -0.00084 -0.00066 -2.61048 D57 -0.57912 0.00298 0.00000 -0.00018 -0.00016 -0.57928 D58 1.51306 0.00412 0.00000 -0.00004 0.00000 1.51306 D59 1.56771 0.00211 0.00000 -0.00081 -0.00062 1.56709 D60 -2.68477 0.00483 0.00000 -0.00014 -0.00012 -2.68490 D61 -0.59259 0.00596 0.00000 -0.00001 0.00004 -0.59255 D62 -1.29133 -0.00650 0.00000 0.03074 0.03071 -1.26062 D63 0.60326 -0.01862 0.00000 0.00873 0.00869 0.61196 D64 2.80147 -0.00371 0.00000 0.02220 0.02234 2.82381 D65 1.90272 0.00106 0.00000 0.04042 0.04035 1.94307 D66 -2.48588 -0.01106 0.00000 0.01841 0.01834 -2.46754 D67 -0.28767 0.00385 0.00000 0.03189 0.03198 -0.25569 D68 -0.47946 0.00543 0.00000 -0.02061 -0.02068 -0.50014 D69 2.61216 -0.00029 0.00000 -0.02993 -0.02998 2.58218 D70 -0.60520 -0.00912 0.00000 -0.02030 -0.01924 -0.62444 D71 1.54808 -0.00516 0.00000 -0.01032 -0.00973 1.53835 D72 -2.61869 0.00210 0.00000 0.00801 0.00871 -2.60997 D73 -2.56611 -0.00098 0.00000 0.00467 0.00524 -2.56087 D74 -0.41283 0.00298 0.00000 0.01465 0.01475 -0.39808 D75 1.70359 0.01024 0.00000 0.03299 0.03319 1.73678 D76 1.53410 -0.01474 0.00000 -0.01015 -0.00959 1.52451 D77 -2.59580 -0.01078 0.00000 -0.00017 -0.00008 -2.59589 D78 -0.47939 -0.00353 0.00000 0.01817 0.01836 -0.46103 D79 2.08471 -0.00419 0.00000 -0.05034 -0.05039 2.03432 D80 -1.11540 -0.00317 0.00000 -0.02790 -0.02799 -1.14339 D81 0.13267 0.00214 0.00000 -0.03373 -0.03384 0.09883 D82 -3.06744 0.00316 0.00000 -0.01129 -0.01143 -3.07887 D83 -2.06903 -0.00883 0.00000 -0.05860 -0.05837 -2.12740 D84 1.01404 -0.00780 0.00000 -0.03616 -0.03596 0.97808 D85 0.22491 -0.00835 0.00000 0.03510 0.03500 0.25991 D86 -2.86060 -0.01109 0.00000 0.01351 0.01348 -2.84712 Item Value Threshold Converged? Maximum Force 0.077924 0.000450 NO RMS Force 0.016572 0.000300 NO Maximum Displacement 0.155724 0.001800 NO RMS Displacement 0.045191 0.001200 NO Predicted change in Energy= 3.371274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.450709 -0.583829 1.052357 2 6 0 -3.439404 -1.010678 0.271637 3 6 0 -2.522637 0.130240 0.007061 4 6 0 -2.949927 1.425954 0.412442 5 6 0 -4.270834 1.631185 -0.249321 6 6 0 -5.222457 0.636979 0.439675 7 1 0 -3.299099 -2.014353 -0.090187 8 1 0 -5.192310 -1.319975 1.330886 9 1 0 -2.200816 2.162560 0.158573 10 1 0 -4.674539 2.634469 -0.181103 11 1 0 -4.127142 1.382622 -1.296138 12 1 0 -5.715882 1.103960 1.285327 13 1 0 -5.959988 0.331005 -0.292394 14 1 0 -1.576819 -0.018118 -0.485789 15 6 0 -4.354957 0.015240 4.017819 16 6 0 -3.376895 0.135832 2.868860 17 6 0 -3.262746 1.457021 2.599790 18 6 0 -4.575634 2.034241 3.169191 19 8 0 -5.341050 1.028363 3.865834 20 1 0 -2.438847 -0.367330 3.053552 21 1 0 -2.410243 1.992675 2.990785 22 8 0 -4.946328 3.218447 3.095170 23 8 0 -4.303842 -0.767823 4.981794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347019 0.000000 3 C 2.306512 1.487332 0.000000 4 C 2.588642 2.489296 1.423301 0.000000 5 C 2.575463 2.818176 2.318353 1.491591 0.000000 6 C 1.568868 2.433575 2.780821 2.405747 1.539074 7 H 2.162870 1.076087 2.282899 3.494320 3.776180 8 H 1.081417 2.071316 3.314029 3.662233 3.472106 9 H 3.661082 3.408273 2.063213 1.080835 2.175709 10 H 3.453834 3.875259 3.307152 2.187942 1.083610 11 H 3.080106 2.942582 2.416863 2.075321 1.085475 12 H 2.122162 3.268274 3.574760 2.918238 2.172849 13 H 2.218829 2.910599 3.456206 3.279660 2.132033 14 H 3.308348 2.242341 1.076793 2.185770 3.167623 15 C 3.026882 3.990567 4.410986 4.118612 4.563642 16 C 2.229500 2.839711 2.986583 2.807259 3.571870 17 C 2.823273 3.397211 3.005054 2.209821 3.027211 18 C 3.369107 4.354122 4.223634 3.257699 3.455659 19 O 3.362666 4.548868 4.862119 4.219178 4.294561 20 H 2.845916 3.025568 3.087993 3.233038 4.273079 21 H 3.815675 4.180080 3.519077 2.694490 3.753765 22 O 4.344655 5.303645 4.994768 3.794163 3.763151 23 O 3.936483 4.794978 5.359773 5.246400 5.755075 6 7 8 9 10 6 C 0.000000 7 H 3.318074 0.000000 8 H 2.150543 2.466953 0.000000 9 H 3.396576 4.326050 4.738291 0.000000 10 H 2.162301 4.848880 4.265188 2.541138 0.000000 11 H 2.183746 3.698568 3.916615 2.536773 1.763538 12 H 1.084743 4.178128 2.480255 3.840038 2.361624 13 H 1.083281 3.552734 2.439284 4.205869 2.640210 14 H 3.817893 2.666027 4.250519 2.357951 4.089611 15 C 3.733929 4.702105 3.115055 4.913764 4.959177 16 C 3.091631 3.658593 2.789349 3.582798 4.150824 17 C 3.029692 4.391780 3.611792 2.754092 3.333603 18 C 3.133844 5.352028 3.874329 3.836672 3.405074 19 O 3.450480 5.392382 3.458725 4.989113 4.404715 20 H 3.948351 3.651823 3.384770 3.852000 4.946929 21 H 4.031702 5.132126 4.633445 2.845021 3.949659 22 O 3.713742 6.343662 4.875498 4.156481 3.338991 23 O 4.842331 5.318678 3.797812 6.022734 6.194232 11 12 13 14 15 11 H 0.000000 12 H 3.043962 0.000000 13 H 2.339385 1.773768 0.000000 14 H 3.020412 4.639801 4.401301 0.000000 15 C 5.491791 3.240978 4.610181 5.291658 0.000000 16 C 4.411866 2.985918 4.087051 3.810202 1.513689 17 C 3.991362 2.805413 4.111904 3.813028 2.298360 18 C 4.534856 2.390509 4.098783 5.154023 2.201189 19 O 5.314605 2.608684 4.261485 5.848177 1.421934 20 H 4.983219 4.003782 4.907286 3.659504 2.178910 21 H 4.658069 3.824349 5.112836 4.101762 2.957526 22 O 4.829586 2.887698 4.565130 5.886612 3.385489 23 O 6.638378 4.377362 5.636249 6.155743 1.243000 16 17 18 19 20 16 C 0.000000 17 C 1.353132 0.000000 18 C 2.265200 1.543074 0.000000 19 O 2.376651 2.471024 1.443247 0.000000 20 H 1.080379 2.052551 3.216641 3.321226 0.000000 21 H 2.096938 1.080076 2.173125 3.207060 2.361013 22 O 3.466533 2.486457 1.243075 2.355036 4.375727 23 O 2.477966 3.421659 3.348277 2.355303 2.712327 21 22 23 21 H 0.000000 22 O 2.818712 0.000000 23 O 3.894892 4.456735 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944265 -1.053211 0.889418 2 6 0 -1.973140 -1.604837 0.217416 3 6 0 -2.365508 -0.694525 -0.891429 4 6 0 -1.776471 0.600863 -0.919599 5 6 0 -2.086363 1.204559 0.408694 6 6 0 -1.264035 0.387707 1.421253 7 1 0 -2.430104 -2.555890 0.428713 8 1 0 -0.550812 -1.618539 1.723120 9 1 0 -2.147811 1.161565 -1.765722 10 1 0 -1.850714 2.257605 0.507560 11 1 0 -3.152402 1.069021 0.561820 12 1 0 -0.293227 0.844252 1.581773 13 1 0 -1.818743 0.368306 2.351533 14 1 0 -3.079716 -1.000584 -1.636893 15 6 0 1.947744 -0.891718 0.010660 16 6 0 0.610131 -0.860428 -0.697200 17 6 0 0.418496 0.417660 -1.098117 18 6 0 1.325838 1.214582 -0.137533 19 8 0 2.110186 0.340521 0.701381 20 1 0 0.527977 -1.595115 -1.485047 21 1 0 0.632184 0.675105 -2.125065 22 8 0 1.429041 2.452357 -0.087534 23 8 0 2.811872 -1.784083 -0.034244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2909816 0.7395968 0.5898236 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7136206120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.006926 0.005021 -0.001519 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.904072600395E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.081060081 0.029785550 0.006457186 2 6 0.113429466 0.076908530 -0.037256172 3 6 -0.039116940 -0.076395833 0.025566122 4 6 0.011396215 -0.011711645 -0.013387462 5 6 -0.021070720 -0.015444683 0.048288668 6 6 0.042006992 -0.003965430 0.020771904 7 1 0.010801451 -0.010555464 0.001323930 8 1 -0.008578558 -0.011334454 0.024009624 9 1 0.010167686 0.022376863 0.015246688 10 1 -0.005937264 0.022889871 0.004033388 11 1 -0.002741179 -0.003499453 -0.027219537 12 1 -0.014532800 0.014682457 0.016561117 13 1 -0.014985286 -0.015931250 -0.011904688 14 1 0.012786094 -0.004839678 -0.000015189 15 6 -0.009250555 -0.050496109 0.007649664 16 6 -0.013711282 -0.077924659 0.022632578 17 6 -0.030358222 0.069277056 -0.024749404 18 6 -0.011757700 0.054396713 -0.022730401 19 8 0.043709220 0.019746426 -0.000675136 20 1 0.008322603 -0.028090042 -0.011774741 21 1 0.017913095 0.017439732 -0.018303359 22 8 -0.000243588 -0.055931557 0.012481732 23 8 -0.017188647 0.038617059 -0.037006512 ------------------------------------------------------------------- Cartesian Forces: Max 0.113429466 RMS 0.033223534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081468511 RMS 0.016743502 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02947 0.00493 0.00528 0.00754 0.00956 Eigenvalues --- 0.01207 0.01826 0.01967 0.02153 0.02710 Eigenvalues --- 0.03311 0.03712 0.04316 0.04750 0.04979 Eigenvalues --- 0.05077 0.05283 0.05374 0.05624 0.05853 Eigenvalues --- 0.06529 0.06849 0.07106 0.07504 0.07806 Eigenvalues --- 0.07932 0.08005 0.08558 0.08762 0.09796 Eigenvalues --- 0.10276 0.11854 0.13046 0.15698 0.15970 Eigenvalues --- 0.15999 0.18453 0.21018 0.24294 0.24950 Eigenvalues --- 0.25170 0.26174 0.27461 0.28315 0.29162 Eigenvalues --- 0.29870 0.32590 0.34826 0.36373 0.37223 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37255 0.38110 Eigenvalues --- 0.40543 0.79612 0.802081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D84 D2 D75 1 0.36532 0.35076 -0.26426 -0.22579 0.19471 D83 D6 D63 D32 D67 1 -0.16049 -0.15238 -0.14900 0.14727 0.14458 QST in optimization variable space. Eigenvectors 1 and 26 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.19632 -0.19632 -0.16865 0.07932 2 R2 -0.06391 0.06391 0.00253 0.00493 3 R3 0.04450 -0.04450 0.00055 0.00528 4 R4 -0.44790 0.44790 0.00561 0.00754 5 R5 -0.22409 0.22409 -0.00046 0.00956 6 R6 0.02373 -0.02373 -0.00137 0.01207 7 R7 0.08384 -0.08384 0.00372 0.01826 8 R8 0.02648 -0.02648 -0.00600 0.01967 9 R9 0.04033 -0.04033 0.00132 0.02153 10 R10 0.04223 -0.04223 -0.00343 0.02710 11 R11 -0.45442 0.45442 0.00163 0.03311 12 R12 -0.01494 0.01494 -0.00339 0.03712 13 R13 0.05305 -0.05305 -0.00147 0.04316 14 R14 0.06032 -0.06032 -0.00022 0.04750 15 R15 0.05746 -0.05746 -0.00013 0.04979 16 R16 0.05176 -0.05176 -0.00167 0.05077 17 R17 -0.02423 0.02423 0.00331 0.05283 18 R18 -0.02287 0.02287 0.00029 0.05374 19 R19 -0.06003 0.06003 0.00314 0.05624 20 R20 0.23062 -0.23062 0.00338 0.05853 21 R21 0.04045 -0.04045 0.00041 0.06529 22 R22 -0.04129 0.04129 -0.00374 0.06849 23 R23 0.03927 -0.03927 -0.00147 0.07106 24 R24 -0.06198 0.06198 0.00399 0.07504 25 R25 -0.05973 0.05973 -0.00384 0.07806 26 A1 0.05591 -0.05591 0.01291 -0.02947 27 A2 0.08401 -0.08401 0.00156 0.08005 28 A3 -0.11232 0.11232 -0.00101 0.08558 29 A4 -0.01042 0.01042 -0.00442 0.08762 30 A5 -0.01276 0.01276 -0.00037 0.09796 31 A6 -0.01591 0.01591 0.00341 0.10276 32 A7 0.05212 -0.05212 0.00375 0.11854 33 A8 -0.00938 0.00938 0.00072 0.13046 34 A9 -0.04296 0.04296 -0.00429 0.15698 35 A10 0.00511 -0.00511 0.00345 0.15970 36 A11 -0.00560 0.00560 -0.00055 0.15999 37 A12 0.00054 -0.00054 -0.01118 0.18453 38 A13 0.08423 -0.08423 0.00486 0.21018 39 A14 0.03324 -0.03324 -0.02114 0.24294 40 A15 -0.03074 0.03074 -0.00181 0.24950 41 A16 0.04730 -0.04730 0.00041 0.25170 42 A17 -0.09203 0.09203 -0.01100 0.26174 43 A18 -0.04377 0.04377 0.00047 0.27461 44 A19 0.01697 -0.01697 0.00631 0.28315 45 A20 -0.00997 0.00997 0.02187 0.29162 46 A21 0.00966 -0.00966 -0.02190 0.29870 47 A22 0.00654 -0.00654 0.01532 0.32590 48 A23 -0.01959 0.01959 -0.00353 0.34826 49 A24 -0.00429 0.00429 0.02374 0.36373 50 A25 0.00529 -0.00529 -0.00027 0.37223 51 A26 0.01345 -0.01345 0.00000 0.37228 52 A27 -0.03281 0.03281 0.00000 0.37230 53 A28 0.00373 -0.00373 0.00000 0.37230 54 A29 0.01582 -0.01582 0.00000 0.37230 55 A30 -0.00609 0.00609 0.00000 0.37230 56 A31 -0.01998 0.01998 0.00000 0.37230 57 A32 0.07247 -0.07247 0.00000 0.37230 58 A33 -0.05516 0.05516 0.00072 0.37230 59 A34 -0.05289 0.05289 -0.00045 0.37255 60 A35 -0.00232 0.00232 0.01332 0.38110 61 A36 -0.06211 0.06211 0.00725 0.40543 62 A37 -0.01899 0.01899 -0.02992 0.79612 63 A38 0.06058 -0.06058 0.00006 0.80208 64 A39 0.06366 -0.06366 0.000001000.00000 65 A40 0.01486 -0.01486 0.000001000.00000 66 A41 -0.01147 0.01147 0.000001000.00000 67 A42 -0.06268 0.06268 0.000001000.00000 68 A43 0.00636 -0.00636 0.000001000.00000 69 A44 0.04996 -0.04996 0.000001000.00000 70 A45 0.00959 -0.00959 0.000001000.00000 71 A46 -0.03024 0.03024 0.000001000.00000 72 A47 0.08120 -0.08120 0.000001000.00000 73 A48 -0.05260 0.05260 0.000001000.00000 74 A49 0.12473 -0.12473 0.000001000.00000 75 D1 -0.07404 0.07404 0.000001000.00000 76 D2 -0.08697 0.08697 0.000001000.00000 77 D3 0.03393 -0.03393 0.000001000.00000 78 D4 0.02099 -0.02099 0.000001000.00000 79 D5 -0.01956 0.01956 0.000001000.00000 80 D6 -0.03250 0.03250 0.000001000.00000 81 D7 0.11763 -0.11763 0.000001000.00000 82 D8 0.10205 -0.10205 0.000001000.00000 83 D9 0.11845 -0.11845 0.000001000.00000 84 D10 -0.02672 0.02672 0.000001000.00000 85 D11 -0.04230 0.04230 0.000001000.00000 86 D12 -0.02590 0.02590 0.000001000.00000 87 D13 0.00398 -0.00398 0.000001000.00000 88 D14 -0.01161 0.01161 0.000001000.00000 89 D15 0.00480 -0.00480 0.000001000.00000 90 D16 -0.10239 0.10239 0.000001000.00000 91 D17 -0.06360 0.06360 0.000001000.00000 92 D18 -0.10652 0.10652 0.000001000.00000 93 D19 -0.10557 0.10557 0.000001000.00000 94 D20 -0.06678 0.06678 0.000001000.00000 95 D21 -0.10970 0.10970 0.000001000.00000 96 D22 -0.07752 0.07752 0.000001000.00000 97 D23 -0.03873 0.03873 0.000001000.00000 98 D24 -0.08165 0.08165 0.000001000.00000 99 D25 0.00098 -0.00098 0.000001000.00000 100 D26 -0.00225 0.00225 0.000001000.00000 101 D27 0.01332 -0.01332 0.000001000.00000 102 D28 0.01009 -0.01009 0.000001000.00000 103 D29 0.10035 -0.10035 0.000001000.00000 104 D30 -0.02945 0.02945 0.000001000.00000 105 D31 0.02317 -0.02317 0.000001000.00000 106 D32 0.10353 -0.10353 0.000001000.00000 107 D33 -0.02627 0.02627 0.000001000.00000 108 D34 0.02635 -0.02635 0.000001000.00000 109 D35 -0.06890 0.06890 0.000001000.00000 110 D36 -0.05448 0.05448 0.000001000.00000 111 D37 -0.05909 0.05909 0.000001000.00000 112 D38 0.06019 -0.06019 0.000001000.00000 113 D39 0.07461 -0.07461 0.000001000.00000 114 D40 0.07000 -0.07000 0.000001000.00000 115 D41 -0.03240 0.03240 0.000001000.00000 116 D42 -0.01797 0.01797 0.000001000.00000 117 D43 -0.02259 0.02259 0.000001000.00000 118 D44 -0.06281 0.06281 0.000001000.00000 119 D45 -0.07579 0.07579 0.000001000.00000 120 D46 -0.02650 0.02650 0.000001000.00000 121 D47 -0.02908 0.02908 0.000001000.00000 122 D48 -0.04207 0.04207 0.000001000.00000 123 D49 0.00723 -0.00723 0.000001000.00000 124 D50 -0.05786 0.05786 0.000001000.00000 125 D51 -0.07085 0.07085 0.000001000.00000 126 D52 -0.02155 0.02155 0.000001000.00000 127 D53 0.01813 -0.01813 0.000001000.00000 128 D54 0.04049 -0.04049 0.000001000.00000 129 D55 0.04499 -0.04499 0.000001000.00000 130 D56 0.01580 -0.01580 0.000001000.00000 131 D57 0.03816 -0.03816 0.000001000.00000 132 D58 0.04266 -0.04266 0.000001000.00000 133 D59 0.02958 -0.02958 0.000001000.00000 134 D60 0.05194 -0.05194 0.000001000.00000 135 D61 0.05644 -0.05644 0.000001000.00000 136 D62 -0.08593 0.08593 0.000001000.00000 137 D63 -0.11729 0.11729 0.000001000.00000 138 D64 -0.00796 0.00796 0.000001000.00000 139 D65 -0.03566 0.03566 0.000001000.00000 140 D66 -0.06702 0.06702 0.000001000.00000 141 D67 0.04231 -0.04231 0.000001000.00000 142 D68 0.08348 -0.08348 0.000001000.00000 143 D69 0.04105 -0.04105 0.000001000.00000 144 D70 -0.03365 0.03365 0.000001000.00000 145 D71 -0.03772 0.03772 0.000001000.00000 146 D72 0.01027 -0.01027 0.000001000.00000 147 D73 0.03118 -0.03118 0.000001000.00000 148 D74 0.02711 -0.02711 0.000001000.00000 149 D75 0.07510 -0.07510 0.000001000.00000 150 D76 -0.07713 0.07713 0.000001000.00000 151 D77 -0.08120 0.08120 0.000001000.00000 152 D78 -0.03321 0.03321 0.000001000.00000 153 D79 0.05455 -0.05455 0.000001000.00000 154 D80 0.00209 -0.00209 0.000001000.00000 155 D81 0.03704 -0.03704 0.000001000.00000 156 D82 -0.01542 0.01542 0.000001000.00000 157 D83 -0.03320 0.03320 0.000001000.00000 158 D84 -0.08566 0.08566 0.000001000.00000 159 D85 -0.08358 0.08358 0.000001000.00000 160 D86 -0.03657 0.03657 0.000001000.00000 RFO step: Lambda0=2.129096003D-01 Lambda=-8.89068565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.04015265 RMS(Int)= 0.00039458 Iteration 2 RMS(Cart)= 0.00042828 RMS(Int)= 0.00010809 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54550 0.07377 0.00000 -0.04489 -0.04479 2.50071 R2 2.96473 -0.02180 0.00000 0.00696 0.00685 2.97158 R3 2.04358 0.01978 0.00000 -0.00670 -0.00670 2.03688 R4 4.21314 -0.04140 0.00000 0.19434 0.19436 4.40750 R5 2.81065 -0.06406 0.00000 0.05850 0.05845 2.86910 R6 2.03351 0.01081 0.00000 -0.00329 -0.00329 2.03022 R7 2.68965 0.02685 0.00000 -0.03452 -0.03465 2.65500 R8 2.03484 0.01190 0.00000 -0.00386 -0.00386 2.03099 R9 2.81870 0.01455 0.00000 -0.00499 -0.00489 2.81381 R10 2.04248 0.01872 0.00000 -0.00642 -0.00642 2.03606 R11 4.17596 -0.03714 0.00000 0.19933 0.19926 4.37522 R12 2.90843 -0.00223 0.00000 0.00280 0.00284 2.91127 R13 2.04773 0.02366 0.00000 -0.00788 -0.00788 2.03985 R14 2.05125 0.02669 0.00000 -0.00922 -0.00922 2.04204 R15 2.04987 0.02584 0.00000 -0.00829 -0.00829 2.04158 R16 2.04710 0.02275 0.00000 -0.00807 -0.00807 2.03903 R17 2.86046 -0.01499 0.00000 0.00126 0.00129 2.86175 R18 2.68707 -0.00747 0.00000 0.00455 0.00452 2.69159 R19 2.34893 -0.05373 0.00000 0.00899 0.00899 2.35791 R20 2.55705 0.08147 0.00000 -0.05077 -0.05061 2.50644 R21 2.04162 0.01830 0.00000 -0.00572 -0.00572 2.03590 R22 2.91599 -0.01183 0.00000 0.00811 0.00810 2.92409 R23 2.04105 0.01616 0.00000 -0.00736 -0.00736 2.03369 R24 2.72734 -0.01784 0.00000 0.01116 0.01117 2.73851 R25 2.34907 -0.05395 0.00000 0.00869 0.00869 2.35776 A1 1.97094 0.00768 0.00000 0.00382 0.00389 1.97483 A2 2.03580 0.01843 0.00000 -0.00702 -0.00709 2.02870 A3 1.78535 -0.02617 0.00000 0.00835 0.00836 1.79372 A4 1.86810 -0.00379 0.00000 0.00852 0.00856 1.87666 A5 1.87961 0.00934 0.00000 -0.00577 -0.00593 1.87368 A6 1.91790 -0.00670 0.00000 -0.00904 -0.00893 1.90897 A7 1.89947 0.00963 0.00000 -0.00536 -0.00532 1.89415 A8 2.19979 0.00068 0.00000 0.00438 0.00435 2.20414 A9 2.18376 -0.01027 0.00000 0.00088 0.00085 2.18461 A10 2.05174 0.00460 0.00000 -0.00098 -0.00114 2.05060 A11 2.11430 -0.00486 0.00000 -0.00338 -0.00330 2.11100 A12 2.11704 0.00020 0.00000 0.00434 0.00441 2.12145 A13 1.83874 0.01193 0.00000 0.00025 0.00034 1.83908 A14 1.92352 0.00288 0.00000 -0.00136 -0.00135 1.92217 A15 1.91475 -0.00027 0.00000 -0.00109 -0.00122 1.91353 A16 1.99961 0.00974 0.00000 -0.00192 -0.00196 1.99765 A17 1.88794 -0.01684 0.00000 0.00339 0.00331 1.89125 A18 1.89761 -0.00749 0.00000 0.00076 0.00089 1.89850 A19 1.83388 0.00616 0.00000 0.00064 0.00066 1.83454 A20 2.01461 -0.00065 0.00000 0.00244 0.00247 2.01708 A21 1.85368 -0.00182 0.00000 -0.00310 -0.00313 1.85055 A22 1.91724 0.00096 0.00000 -0.00192 -0.00201 1.91523 A23 1.94513 -0.00543 0.00000 0.00228 0.00237 1.94750 A24 1.89868 0.00045 0.00000 -0.00020 -0.00019 1.89849 A25 1.95340 0.00000 0.00000 0.00046 0.00039 1.95379 A26 1.82792 0.00034 0.00000 -0.00145 -0.00146 1.82647 A27 1.95955 -0.00339 0.00000 0.00097 0.00101 1.96056 A28 1.93067 0.00394 0.00000 0.00019 0.00017 1.93085 A29 1.87642 -0.00040 0.00000 -0.00293 -0.00288 1.87354 A30 1.91637 -0.00033 0.00000 0.00297 0.00296 1.91933 A31 1.88620 -0.01241 0.00000 0.00200 0.00199 1.88819 A32 2.22973 0.02506 0.00000 -0.01260 -0.01259 2.21714 A33 2.16550 -0.01310 0.00000 0.01062 0.01063 2.17613 A34 1.85617 -0.00452 0.00000 -0.00672 -0.00650 1.84967 A35 1.76582 -0.00994 0.00000 -0.01059 -0.01044 1.75538 A36 1.99012 -0.00507 0.00000 0.01133 0.01113 2.00124 A37 1.85796 -0.00446 0.00000 0.00803 0.00785 1.86580 A38 1.97595 0.00895 0.00000 -0.00276 -0.00274 1.97320 A39 1.99927 0.01219 0.00000 -0.00040 -0.00034 1.99893 A40 1.76710 -0.00706 0.00000 -0.01344 -0.01324 1.75385 A41 2.08398 0.00638 0.00000 0.00542 0.00515 2.08913 A42 1.82716 -0.01130 0.00000 -0.00690 -0.00676 1.82040 A43 1.79270 -0.00221 0.00000 0.00162 0.00167 1.79437 A44 2.07012 0.01048 0.00000 0.00585 0.00560 2.07572 A45 1.93099 0.00460 0.00000 0.00696 0.00695 1.93794 A46 1.94833 -0.01279 0.00000 0.00192 0.00163 1.94996 A47 2.19951 0.02884 0.00000 -0.00966 -0.01004 2.18947 A48 2.13476 -0.01601 0.00000 0.00930 0.00892 2.14368 A49 1.75217 0.04032 0.00000 -0.02090 -0.02079 1.73138 D1 0.97536 -0.01182 0.00000 -0.00269 -0.00265 0.97272 D2 -2.18537 -0.01024 0.00000 -0.00837 -0.00839 -2.19376 D3 -3.13288 0.00561 0.00000 0.00675 0.00682 -3.12607 D4 -0.01043 0.00719 0.00000 0.00107 0.00107 -0.00936 D5 -1.03983 -0.01119 0.00000 -0.00239 -0.00224 -1.04206 D6 2.08263 -0.00961 0.00000 -0.00808 -0.00798 2.07465 D7 -0.67993 0.02456 0.00000 0.00186 0.00183 -0.67810 D8 -2.77239 0.01962 0.00000 0.00228 0.00231 -2.77008 D9 1.43226 0.02161 0.00000 -0.00092 -0.00090 1.43137 D10 -2.94368 -0.00247 0.00000 0.00139 0.00134 -2.94234 D11 1.24704 -0.00741 0.00000 0.00182 0.00182 1.24885 D12 -0.83149 -0.00542 0.00000 -0.00138 -0.00139 -0.83288 D13 1.27806 0.00253 0.00000 0.01048 0.01040 1.28846 D14 -0.81440 -0.00241 0.00000 0.01091 0.01088 -0.80353 D15 -2.89293 -0.00042 0.00000 0.00771 0.00767 -2.88526 D16 -2.68102 -0.01423 0.00000 0.04053 0.04061 -2.64041 D17 1.66436 -0.00401 0.00000 0.03807 0.03815 1.70252 D18 -0.49087 -0.00955 0.00000 0.03958 0.03967 -0.45120 D19 1.52156 -0.01418 0.00000 0.03460 0.03470 1.55626 D20 -0.41624 -0.00397 0.00000 0.03214 0.03224 -0.38400 D21 -2.57147 -0.00950 0.00000 0.03365 0.03375 -2.53772 D22 -0.50751 -0.01133 0.00000 0.03252 0.03255 -0.47495 D23 -2.44531 -0.00111 0.00000 0.03007 0.03010 -2.41521 D24 1.68264 -0.00665 0.00000 0.03157 0.03161 1.71425 D25 -0.16084 0.00079 0.00000 -0.00343 -0.00341 -0.16425 D26 2.99558 0.00491 0.00000 -0.00148 -0.00150 2.99408 D27 2.99967 -0.00092 0.00000 0.00214 0.00220 3.00187 D28 -0.12709 0.00320 0.00000 0.00410 0.00411 -0.12298 D29 -0.96918 0.02200 0.00000 0.00129 0.00129 -0.96790 D30 -3.13501 0.00099 0.00000 0.00425 0.00424 -3.13077 D31 1.05928 0.00860 0.00000 0.00485 0.00474 1.06402 D32 2.15755 0.01782 0.00000 -0.00074 -0.00070 2.15685 D33 -0.00828 -0.00318 0.00000 0.00222 0.00225 -0.00603 D34 -2.09717 0.00443 0.00000 0.00282 0.00275 -2.09442 D35 1.19263 -0.01134 0.00000 0.00357 0.00363 1.19626 D36 -2.97592 -0.00609 0.00000 0.00309 0.00306 -2.97286 D37 -0.87046 -0.00724 0.00000 0.00210 0.00207 -0.86839 D38 -2.97359 0.00648 0.00000 0.00090 0.00101 -2.97258 D39 -0.85895 0.01172 0.00000 0.00041 0.00044 -0.85851 D40 1.24651 0.01058 0.00000 -0.00058 -0.00055 1.24596 D41 -0.85410 -0.00907 0.00000 0.00309 0.00328 -0.85081 D42 1.26054 -0.00383 0.00000 0.00261 0.00272 1.26326 D43 -2.91718 -0.00497 0.00000 0.00162 0.00172 -2.91546 D44 -0.33282 -0.00531 0.00000 0.02989 0.02996 -0.30287 D45 -2.28225 -0.00056 0.00000 0.03475 0.03477 -2.24748 D46 1.82854 -0.00150 0.00000 0.02751 0.02762 1.85616 D47 1.66433 -0.00046 0.00000 0.03145 0.03151 1.69584 D48 -0.28510 0.00429 0.00000 0.03631 0.03632 -0.24877 D49 -2.45749 0.00335 0.00000 0.02907 0.02917 -2.42832 D50 -2.43749 -0.00406 0.00000 0.03175 0.03179 -2.40570 D51 1.89627 0.00069 0.00000 0.03661 0.03661 1.93288 D52 -0.27613 -0.00024 0.00000 0.02937 0.02946 -0.24667 D53 -0.43317 0.00353 0.00000 -0.00919 -0.00914 -0.44231 D54 1.59802 0.00645 0.00000 -0.01059 -0.01060 1.58742 D55 -2.59282 0.00808 0.00000 -0.00867 -0.00867 -2.60149 D56 -2.61048 -0.00010 0.00000 -0.01143 -0.01137 -2.62186 D57 -0.57928 0.00282 0.00000 -0.01284 -0.01284 -0.59212 D58 1.51306 0.00445 0.00000 -0.01092 -0.01090 1.50216 D59 1.56709 0.00223 0.00000 -0.01139 -0.01133 1.55576 D60 -2.68490 0.00515 0.00000 -0.01279 -0.01279 -2.69769 D61 -0.59255 0.00678 0.00000 -0.01087 -0.01086 -0.60341 D62 -1.26062 -0.00672 0.00000 0.02485 0.02483 -1.23579 D63 0.61196 -0.02141 0.00000 0.01354 0.01367 0.62562 D64 2.82381 -0.00292 0.00000 0.01720 0.01727 2.84108 D65 1.94307 0.00208 0.00000 0.02393 0.02385 1.96692 D66 -2.46754 -0.01261 0.00000 0.01263 0.01269 -2.45485 D67 -0.25569 0.00589 0.00000 0.01628 0.01629 -0.23940 D68 -0.50014 0.00703 0.00000 -0.01399 -0.01408 -0.51422 D69 2.58218 0.00031 0.00000 -0.01412 -0.01414 2.56804 D70 -0.62444 -0.00998 0.00000 -0.00549 -0.00514 -0.62958 D71 1.53835 -0.00670 0.00000 -0.00436 -0.00419 1.53416 D72 -2.60997 0.00392 0.00000 0.00949 0.00965 -2.60032 D73 -2.56087 0.00030 0.00000 0.00339 0.00355 -2.55732 D74 -0.39808 0.00357 0.00000 0.00451 0.00451 -0.39358 D75 1.73678 0.01420 0.00000 0.01836 0.01835 1.75513 D76 1.52451 -0.01636 0.00000 0.00101 0.00124 1.52574 D77 -2.59589 -0.01309 0.00000 0.00213 0.00219 -2.59370 D78 -0.46103 -0.00246 0.00000 0.01599 0.01603 -0.44499 D79 2.03432 -0.00411 0.00000 -0.03053 -0.03049 2.00383 D80 -1.14339 -0.00342 0.00000 0.01811 0.01800 -1.12539 D81 0.09883 0.00322 0.00000 -0.01751 -0.01761 0.08122 D82 -3.07887 0.00391 0.00000 0.03113 0.03088 -3.04799 D83 -2.12740 -0.01070 0.00000 -0.02965 -0.02959 -2.15698 D84 0.97808 -0.01002 0.00000 0.01899 0.01890 0.99698 D85 0.25991 -0.00965 0.00000 0.02117 0.02115 0.28106 D86 -2.84712 -0.01138 0.00000 -0.02493 -0.02541 -2.87253 Item Value Threshold Converged? Maximum Force 0.081469 0.000450 NO RMS Force 0.016744 0.000300 NO Maximum Displacement 0.125489 0.001800 NO RMS Displacement 0.040176 0.001200 NO Predicted change in Energy= 3.335500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.466607 -0.581818 1.017553 2 6 0 -3.478801 -1.022453 0.255157 3 6 0 -2.528786 0.130065 -0.017411 4 6 0 -2.939974 1.415622 0.372705 5 6 0 -4.253722 1.629331 -0.294773 6 6 0 -5.220932 0.652063 0.400086 7 1 0 -3.347620 -2.029003 -0.096787 8 1 0 -5.210562 -1.308555 1.300738 9 1 0 -2.185562 2.140411 0.114998 10 1 0 -4.646994 2.633018 -0.238696 11 1 0 -4.106073 1.371172 -1.333641 12 1 0 -5.702398 1.127407 1.242352 13 1 0 -5.959940 0.357918 -0.329028 14 1 0 -1.585312 -0.034786 -0.505032 15 6 0 -4.330462 0.009033 4.068793 16 6 0 -3.351604 0.167385 2.924202 17 6 0 -3.269370 1.465337 2.663878 18 6 0 -4.598123 2.014770 3.235597 19 8 0 -5.357735 0.983305 3.913183 20 1 0 -2.404962 -0.312573 3.109132 21 1 0 -2.427807 2.019735 3.041475 22 8 0 -4.999577 3.191386 3.130238 23 8 0 -4.240182 -0.780083 5.031102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323317 0.000000 3 C 2.309346 1.518263 0.000000 4 C 2.595420 2.499673 1.404964 0.000000 5 C 2.580058 2.816892 2.302201 1.489003 0.000000 6 C 1.572493 2.420749 2.773885 2.405523 1.540577 7 H 2.142015 1.074344 2.310490 3.500291 3.774072 8 H 1.077872 2.043058 3.316484 3.665782 3.477408 9 H 3.664465 3.419916 2.043729 1.077436 2.169424 10 H 3.456280 3.869242 3.286418 2.183982 1.079442 11 H 3.077705 2.940610 2.400134 2.067215 1.080599 12 H 2.121124 3.246665 3.557177 2.910385 2.171024 13 H 2.219556 2.898749 3.452802 3.275876 2.128109 14 H 3.304447 2.266865 1.074752 2.170072 3.151810 15 C 3.110901 4.041425 4.467410 4.192019 4.655315 16 C 2.332349 2.925012 3.054753 2.870136 3.648685 17 C 2.886972 3.469135 3.085568 2.315264 3.122412 18 C 3.417497 4.400072 4.291426 3.362230 3.568009 19 O 3.410043 4.575436 4.917372 4.308997 4.398078 20 H 2.949165 3.130852 3.160147 3.280385 4.333066 21 H 3.875699 4.257120 3.596920 2.783811 3.823209 22 O 4.357128 5.323090 5.038272 3.872892 3.837579 23 O 4.024817 4.842323 5.407840 5.311528 5.845545 6 7 8 9 10 6 C 0.000000 7 H 3.308216 0.000000 8 H 2.157615 2.437760 0.000000 9 H 3.392628 4.333503 4.738351 0.000000 10 H 2.159081 4.841792 4.268895 2.535036 0.000000 11 H 2.183080 3.696789 3.916731 2.525599 1.756062 12 H 1.080358 4.159471 2.485804 3.829522 2.360984 13 H 1.079010 3.546201 2.448435 4.197663 2.628321 14 H 3.809033 2.692451 4.245671 2.340132 4.069645 15 C 3.829600 4.740425 3.189474 4.977536 5.053707 16 C 3.178123 3.735038 2.875719 3.625482 4.214417 17 C 3.097541 4.453965 3.649775 2.850816 3.418517 18 C 3.207021 5.387081 3.894002 3.946438 3.529211 19 O 3.531329 5.403186 3.478383 5.082105 4.523804 20 H 4.024815 3.756681 3.483340 3.876867 4.991108 21 H 4.080319 5.204519 4.674548 2.938964 4.007546 22 O 3.735088 6.355714 4.862206 4.256160 3.433046 23 O 4.945626 5.352729 3.890570 6.076086 6.291703 11 12 13 14 15 11 H 0.000000 12 H 3.040298 0.000000 13 H 2.339392 1.768524 0.000000 14 H 3.002923 4.621086 4.395744 0.000000 15 C 5.576026 3.334927 4.702951 5.334571 0.000000 16 C 4.488603 3.045734 4.174115 3.862681 1.514374 17 C 4.085229 2.838055 4.174091 3.889525 2.284847 18 C 4.640503 2.445376 4.160080 5.222070 2.188342 19 O 5.407981 2.696831 4.330140 5.898161 1.424328 20 H 5.046484 4.053577 4.990828 3.716338 2.175300 21 H 4.730629 3.841359 5.157314 4.184324 2.952694 22 O 4.902830 2.884108 4.573550 5.939745 3.384667 23 O 6.719809 4.486782 5.743135 6.184867 1.247755 16 17 18 19 20 16 C 0.000000 17 C 1.326353 0.000000 18 C 2.250247 1.547360 0.000000 19 O 2.380834 2.480804 1.449157 0.000000 20 H 1.077352 2.026429 3.200386 3.323351 0.000000 21 H 2.073248 1.076180 2.178985 3.227776 2.333401 22 O 3.450051 2.488042 1.247674 2.370001 4.360068 23 O 2.475135 3.404135 3.341132 2.368164 2.698253 21 22 23 21 H 0.000000 22 O 2.827480 0.000000 23 O 3.883594 4.467945 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983790 -1.029723 0.919597 2 6 0 -1.975217 -1.616638 0.268619 3 6 0 -2.379300 -0.730176 -0.895866 4 6 0 -1.824897 0.559556 -0.952017 5 6 0 -2.165252 1.192599 0.352032 6 6 0 -1.335411 0.425921 1.399384 7 1 0 -2.411684 -2.570481 0.500771 8 1 0 -0.588226 -1.564373 1.767822 9 1 0 -2.198161 1.086427 -1.814542 10 1 0 -1.957822 2.249398 0.425132 11 1 0 -3.225161 1.035684 0.492262 12 1 0 -0.377750 0.902875 1.549630 13 1 0 -1.897413 0.429478 2.320472 14 1 0 -3.075840 -1.075674 -1.637860 15 6 0 1.990564 -0.878949 0.020601 16 6 0 0.668085 -0.843005 -0.716342 17 6 0 0.480068 0.409455 -1.110303 18 6 0 1.369630 1.213853 -0.132577 19 8 0 2.132585 0.342831 0.738788 20 1 0 0.604499 -1.574277 -1.504939 21 1 0 0.694008 0.671527 -2.131925 22 8 0 1.433058 2.458287 -0.068933 23 8 0 2.855191 -1.777111 -0.030554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2869870 0.7141633 0.5754296 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.2048871667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.006192 0.004873 -0.003586 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.121912446116 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.097563568 0.026933640 -0.015683551 2 6 0.115225635 0.069718215 -0.038111328 3 6 -0.038144992 -0.063243711 0.026794231 4 6 0.019044022 -0.023685010 -0.044137201 5 6 -0.026005880 -0.015079229 0.056417936 6 6 0.046707704 -0.002884863 0.025546212 7 1 0.014161143 -0.011966541 0.002352288 8 1 -0.012064950 -0.011492522 0.026331468 9 1 0.012087798 0.025441247 0.016446247 10 1 -0.006917774 0.026062111 0.004029975 11 1 -0.002520826 -0.004364838 -0.030769050 12 1 -0.015459526 0.016882541 0.019175500 13 1 -0.017060323 -0.017701071 -0.013550532 14 1 0.015477867 -0.007810415 0.003323426 15 6 -0.014352981 -0.061674833 0.010912384 16 6 0.002297480 -0.076483290 0.044352090 17 6 -0.040833239 0.075155592 0.004204356 18 6 -0.021354446 0.063344073 -0.029693678 19 8 0.050767813 0.022826413 -0.000837586 20 1 0.010845369 -0.032604707 -0.014126607 21 1 0.020532528 0.022391090 -0.025834768 22 8 0.004239179 -0.064993171 0.016568298 23 8 -0.019108034 0.045229279 -0.043710110 ------------------------------------------------------------------- Cartesian Forces: Max 0.115225635 RMS 0.036452662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090902899 RMS 0.018098264 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10104 0.00476 0.00526 0.00715 0.00957 Eigenvalues --- 0.01205 0.01593 0.01925 0.02149 0.02678 Eigenvalues --- 0.03253 0.03603 0.04277 0.04684 0.04736 Eigenvalues --- 0.04984 0.05137 0.05352 0.05402 0.05650 Eigenvalues --- 0.06165 0.06572 0.07017 0.07187 0.07643 Eigenvalues --- 0.07978 0.08233 0.08291 0.08932 0.09830 Eigenvalues --- 0.10588 0.12011 0.13013 0.15732 0.15994 Eigenvalues --- 0.16035 0.18712 0.20996 0.24756 0.24979 Eigenvalues --- 0.25165 0.26338 0.27417 0.28346 0.29426 Eigenvalues --- 0.30939 0.32584 0.34823 0.37160 0.37222 Eigenvalues --- 0.37226 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.38684 Eigenvalues --- 0.40847 0.80208 0.802311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R5 R7 D75 1 0.61992 0.59618 0.17924 -0.12286 0.10951 D83 D84 D49 D2 D17 1 -0.09135 -0.08986 0.08842 -0.08562 0.08362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15814 -0.06364 -0.01998 -0.10104 2 R2 -0.07896 -0.00636 -0.00147 0.00476 3 R3 0.05174 0.00409 0.00130 0.00526 4 R4 -0.02396 0.59618 -0.00488 0.00715 5 R5 -0.16068 0.17924 -0.00049 0.00957 6 R6 0.02855 0.00088 0.00080 0.01205 7 R7 0.01023 -0.12286 0.01554 0.01593 8 R8 0.03123 -0.00032 0.00499 0.01925 9 R9 0.04571 0.01425 -0.00131 0.02149 10 R10 0.04888 0.00302 -0.00025 0.02678 11 R11 -0.01313 0.61992 0.01441 0.03253 12 R12 -0.01614 0.00694 0.01614 0.03603 13 R13 0.06206 0.00200 0.01069 0.04277 14 R14 0.06966 0.00072 0.04524 0.04684 15 R15 0.06808 0.00187 0.01152 0.04736 16 R16 0.05922 -0.00076 -0.00416 0.04984 17 R17 -0.03744 0.00807 -0.01800 0.05137 18 R18 -0.02541 -0.00203 0.01148 0.05352 19 R19 -0.06997 -0.00838 -0.01881 0.05402 20 R20 0.19879 -0.06428 0.00973 0.05650 21 R21 0.04832 0.00700 0.03287 0.06165 22 R22 -0.03913 0.01660 0.00473 0.06572 23 R23 0.04062 -0.00281 0.01965 0.07017 24 R24 -0.06574 0.00694 -0.01939 0.07187 25 R25 -0.07050 -0.00964 -0.01973 0.07643 26 A1 0.10914 0.05207 0.00729 0.07978 27 A2 0.11753 0.00623 -0.01486 0.08233 28 A3 -0.16112 -0.02042 0.03639 0.08291 29 A4 0.00820 0.01437 -0.03808 0.08932 30 A5 -0.04192 -0.03300 0.00012 0.09830 31 A6 -0.05698 -0.02819 -0.03553 0.10588 32 A7 0.06695 0.00527 0.02633 0.12011 33 A8 0.00049 0.02409 0.00691 0.13013 34 A9 -0.06841 -0.02993 -0.01319 0.15732 35 A10 0.00801 -0.00617 -0.00168 0.15994 36 A11 -0.02264 -0.02701 0.01821 0.16035 37 A12 0.01462 0.03331 0.03559 0.18712 38 A13 0.14182 0.06022 0.01680 0.20996 39 A14 0.05034 0.01470 0.04280 0.24756 40 A15 -0.05568 -0.02269 -0.01814 0.24979 41 A16 0.07536 0.01112 -0.00260 0.25165 42 A17 -0.14159 -0.04697 -0.03038 0.26338 43 A18 -0.07251 -0.01708 0.00034 0.27417 44 A19 0.02794 0.02925 0.00794 0.28346 45 A20 -0.00637 -0.00143 0.02343 0.29426 46 A21 0.00519 -0.01088 -0.08285 0.30939 47 A22 0.00473 -0.00896 0.03790 0.32584 48 A23 -0.02383 -0.00742 -0.02790 0.34823 49 A24 -0.00835 -0.00039 0.02535 0.37160 50 A25 0.01358 0.00456 0.01109 0.37222 51 A26 0.01612 0.00178 0.00392 0.37226 52 A27 -0.05222 -0.01347 0.00404 0.37229 53 A28 0.00616 0.01189 0.00060 0.37230 54 A29 0.01555 -0.01129 0.00000 0.37230 55 A30 0.00049 0.00764 0.00000 0.37230 56 A31 -0.02859 0.00320 0.00000 0.37230 57 A32 0.07944 -0.02651 0.00000 0.37230 58 A33 -0.05533 0.02049 0.00000 0.37230 59 A34 -0.11464 -0.03329 0.06703 0.37352 60 A35 -0.04772 -0.03881 0.09191 0.38684 61 A36 -0.05981 -0.00972 0.06027 0.40847 62 A37 -0.00121 0.01733 -0.00175 0.80208 63 A38 0.09094 0.01130 -0.09225 0.80231 64 A39 0.10628 0.04511 0.000001000.00000 65 A40 -0.02524 -0.02927 0.000001000.00000 66 A41 0.00200 -0.00861 0.000001000.00000 67 A42 -0.13088 -0.05177 0.000001000.00000 68 A43 0.01675 0.01862 0.000001000.00000 69 A44 0.10590 0.04301 0.000001000.00000 70 A45 0.03999 0.02780 0.000001000.00000 71 A46 -0.04467 -0.01616 0.000001000.00000 72 A47 0.10182 0.00233 0.000001000.00000 73 A48 -0.05803 0.01382 0.000001000.00000 74 A49 0.13231 0.00835 0.000001000.00000 75 D1 -0.14446 -0.06061 0.000001000.00000 76 D2 -0.18702 -0.08562 0.000001000.00000 77 D3 0.06804 0.01220 0.000001000.00000 78 D4 0.02549 -0.01281 0.000001000.00000 79 D5 -0.05100 -0.03350 0.000001000.00000 80 D6 -0.09355 -0.05852 0.000001000.00000 81 D7 0.20472 0.06374 0.000001000.00000 82 D8 0.18018 0.04591 0.000001000.00000 83 D9 0.19731 0.04276 0.000001000.00000 84 D10 -0.04193 0.00381 0.000001000.00000 85 D11 -0.06647 -0.01401 0.000001000.00000 86 D12 -0.04934 -0.01717 0.000001000.00000 87 D13 0.04225 0.04649 0.000001000.00000 88 D14 0.01770 0.02866 0.000001000.00000 89 D15 0.03483 0.02551 0.000001000.00000 90 D16 -0.01275 0.07736 0.000001000.00000 91 D17 0.04232 0.08362 0.000001000.00000 92 D18 -0.02372 0.05983 0.000001000.00000 93 D19 -0.03975 0.04264 0.000001000.00000 94 D20 0.01533 0.04890 0.000001000.00000 95 D21 -0.05072 0.02512 0.000001000.00000 96 D22 0.00332 0.05847 0.000001000.00000 97 D23 0.05840 0.06473 0.000001000.00000 98 D24 -0.00764 0.04095 0.000001000.00000 99 D25 0.00284 -0.00197 0.000001000.00000 100 D26 0.00349 -0.01108 0.000001000.00000 101 D27 0.04360 0.02174 0.000001000.00000 102 D28 0.04425 0.01263 0.000001000.00000 103 D29 0.16153 0.07078 0.000001000.00000 104 D30 -0.04775 0.01108 0.000001000.00000 105 D31 0.04521 0.03720 0.000001000.00000 106 D32 0.16049 0.07933 0.000001000.00000 107 D33 -0.04879 0.01963 0.000001000.00000 108 D34 0.04418 0.04575 0.000001000.00000 109 D35 -0.10487 -0.03684 0.000001000.00000 110 D36 -0.08257 -0.02790 0.000001000.00000 111 D37 -0.09332 -0.03717 0.000001000.00000 112 D38 0.10189 0.03016 0.000001000.00000 113 D39 0.12419 0.03910 0.000001000.00000 114 D40 0.11344 0.02983 0.000001000.00000 115 D41 -0.04542 -0.01902 0.000001000.00000 116 D42 -0.02312 -0.01008 0.000001000.00000 117 D43 -0.03387 -0.01935 0.000001000.00000 118 D44 0.01518 0.03995 0.000001000.00000 119 D45 0.01109 0.04081 0.000001000.00000 120 D46 0.06987 0.05453 0.000001000.00000 121 D47 0.07699 0.07384 0.000001000.00000 122 D48 0.07290 0.07471 0.000001000.00000 123 D49 0.13168 0.08842 0.000001000.00000 124 D50 0.03187 0.04619 0.000001000.00000 125 D51 0.02778 0.04706 0.000001000.00000 126 D52 0.08656 0.06078 0.000001000.00000 127 D53 0.00118 -0.00481 0.000001000.00000 128 D54 0.03354 0.00779 0.000001000.00000 129 D55 0.04725 0.01699 0.000001000.00000 130 D56 -0.01132 -0.01618 0.000001000.00000 131 D57 0.02103 -0.00359 0.000001000.00000 132 D58 0.03475 0.00562 0.000001000.00000 133 D59 0.01151 -0.00484 0.000001000.00000 134 D60 0.04387 0.00776 0.000001000.00000 135 D61 0.05758 0.01696 0.000001000.00000 136 D62 -0.04436 0.00206 0.000001000.00000 137 D63 -0.14424 -0.04788 0.000001000.00000 138 D64 0.05593 0.03154 0.000001000.00000 139 D65 0.03789 0.05091 0.000001000.00000 140 D66 -0.06198 0.00097 0.000001000.00000 141 D67 0.13818 0.08039 0.000001000.00000 142 D68 0.07719 0.04069 0.000001000.00000 143 D69 0.00318 -0.00876 0.000001000.00000 144 D70 -0.07672 -0.00112 0.000001000.00000 145 D71 -0.07830 -0.01520 0.000001000.00000 146 D72 0.05437 0.06333 0.000001000.00000 147 D73 0.06751 0.04506 0.000001000.00000 148 D74 0.06594 0.03099 0.000001000.00000 149 D75 0.19860 0.10951 0.000001000.00000 150 D76 -0.12572 -0.01527 0.000001000.00000 151 D77 -0.12730 -0.02935 0.000001000.00000 152 D78 0.00537 0.04918 0.000001000.00000 153 D79 -0.03159 -0.03698 0.000001000.00000 154 D80 0.04815 -0.03549 0.000001000.00000 155 D81 -0.01285 -0.00976 0.000001000.00000 156 D82 0.06689 -0.00827 0.000001000.00000 157 D83 -0.17741 -0.09135 0.000001000.00000 158 D84 -0.09767 -0.08986 0.000001000.00000 159 D85 -0.04872 -0.01688 0.000001000.00000 160 D86 -0.12470 -0.01841 0.000001000.00000 RFO step: Lambda0=3.809126545D-03 Lambda=-1.34148302D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.04868319 RMS(Int)= 0.00131077 Iteration 2 RMS(Cart)= 0.00133344 RMS(Int)= 0.00079794 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00079794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50071 0.08076 0.00000 0.09236 0.09302 2.59373 R2 2.97158 -0.02417 0.00000 -0.04275 -0.04285 2.92873 R3 2.03688 0.02299 0.00000 0.02888 0.02888 2.06577 R4 4.40750 -0.02376 0.00000 0.01868 0.01882 4.42632 R5 2.86910 -0.05633 0.00000 -0.07106 -0.07107 2.79803 R6 2.03022 0.01217 0.00000 0.01555 0.01555 2.04577 R7 2.65500 0.02211 0.00000 0.00679 0.00634 2.66133 R8 2.03099 0.01328 0.00000 0.01691 0.01691 2.04790 R9 2.81381 0.01780 0.00000 0.02969 0.03043 2.84424 R10 2.03606 0.02164 0.00000 0.02719 0.02719 2.06325 R11 4.37522 -0.01775 0.00000 0.02762 0.02706 4.40227 R12 2.91127 -0.00165 0.00000 -0.00514 -0.00483 2.90644 R13 2.03985 0.02696 0.00000 0.03392 0.03392 2.07377 R14 2.04204 0.03028 0.00000 0.03805 0.03805 2.08008 R15 2.04158 0.02927 0.00000 0.03695 0.03695 2.07853 R16 2.03903 0.02567 0.00000 0.03218 0.03218 2.07121 R17 2.86175 -0.01495 0.00000 -0.01915 -0.01898 2.84277 R18 2.69159 -0.00961 0.00000 -0.01290 -0.01259 2.67900 R19 2.35791 -0.06370 0.00000 -0.04316 -0.04316 2.31475 R20 2.50644 0.09090 0.00000 0.10991 0.10975 2.61619 R21 2.03590 0.02163 0.00000 0.02722 0.02722 2.06312 R22 2.92409 -0.01154 0.00000 -0.01754 -0.01789 2.90620 R23 2.03369 0.01853 0.00000 0.02251 0.02251 2.05619 R24 2.73851 -0.01993 0.00000 -0.03231 -0.03276 2.70575 R25 2.35776 -0.06405 0.00000 -0.04357 -0.04357 2.31419 A1 1.97483 0.01026 0.00000 0.04533 0.04302 2.01785 A2 2.02870 0.01977 0.00000 0.04603 0.04343 2.07214 A3 1.79372 -0.02918 0.00000 -0.06906 -0.06741 1.72630 A4 1.87666 -0.00428 0.00000 0.00376 0.00241 1.87907 A5 1.87368 0.00911 0.00000 -0.01096 -0.01066 1.86302 A6 1.90897 -0.00748 0.00000 -0.02484 -0.02446 1.88451 A7 1.89415 0.00951 0.00000 0.03106 0.03059 1.92473 A8 2.20414 0.00286 0.00000 0.00319 0.00334 2.20748 A9 2.18461 -0.01233 0.00000 -0.03459 -0.03435 2.15025 A10 2.05060 0.00460 0.00000 0.00174 0.00000 2.05061 A11 2.11100 -0.00695 0.00000 -0.01314 -0.01226 2.09874 A12 2.12145 0.00229 0.00000 0.01141 0.01227 2.13372 A13 1.83908 0.01560 0.00000 0.06086 0.05894 1.89801 A14 1.92217 0.00289 0.00000 0.01956 0.01788 1.94005 A15 1.91353 -0.00052 0.00000 -0.02081 -0.01995 1.89358 A16 1.99765 0.01107 0.00000 0.02850 0.02552 2.02318 A17 1.89125 -0.02096 0.00000 -0.06191 -0.06089 1.83036 A18 1.89850 -0.00809 0.00000 -0.02705 -0.02676 1.87173 A19 1.83454 0.00858 0.00000 0.02026 0.02016 1.85470 A20 2.01708 -0.00084 0.00000 -0.00401 -0.00434 2.01274 A21 1.85055 -0.00287 0.00000 -0.00174 -0.00136 1.84919 A22 1.91523 0.00027 0.00000 0.00044 0.00087 1.91611 A23 1.94750 -0.00631 0.00000 -0.01356 -0.01401 1.93349 A24 1.89849 0.00081 0.00000 -0.00185 -0.00192 1.89657 A25 1.95379 0.00009 0.00000 0.00201 0.00059 1.95437 A26 1.82647 0.00003 0.00000 0.00664 0.00726 1.83373 A27 1.96056 -0.00368 0.00000 -0.01969 -0.01953 1.94103 A28 1.93085 0.00510 0.00000 0.00766 0.00775 1.93860 A29 1.87354 -0.00123 0.00000 0.00309 0.00367 1.87721 A30 1.91933 -0.00009 0.00000 0.00050 0.00028 1.91961 A31 1.88819 -0.01398 0.00000 -0.01382 -0.01419 1.87400 A32 2.21714 0.02585 0.00000 0.03651 0.03614 2.25328 A33 2.17613 -0.01244 0.00000 -0.02503 -0.02499 2.15114 A34 1.84967 -0.00520 0.00000 -0.03904 -0.03914 1.81053 A35 1.75538 -0.01246 0.00000 -0.02031 -0.02034 1.73504 A36 2.00124 -0.00606 0.00000 -0.02794 -0.02721 1.97403 A37 1.86580 -0.00494 0.00000 -0.00158 -0.00293 1.86287 A38 1.97320 0.00985 0.00000 0.03419 0.03302 2.00623 A39 1.99893 0.01529 0.00000 0.04480 0.04381 2.04274 A40 1.75385 -0.00843 0.00000 -0.01352 -0.01414 1.73971 A41 2.08913 0.00615 0.00000 -0.00036 0.00030 2.08943 A42 1.82040 -0.01353 0.00000 -0.05088 -0.04978 1.77062 A43 1.79437 -0.00177 0.00000 0.00738 0.00725 1.80162 A44 2.07572 0.01250 0.00000 0.04174 0.04098 2.11670 A45 1.93794 0.00588 0.00000 0.01830 0.01653 1.95447 A46 1.94996 -0.01504 0.00000 -0.02368 -0.02445 1.92551 A47 2.18947 0.03157 0.00000 0.05194 0.05232 2.24179 A48 2.14368 -0.01653 0.00000 -0.02820 -0.02782 2.11586 A49 1.73138 0.04627 0.00000 0.07220 0.07259 1.80398 D1 0.97272 -0.01475 0.00000 -0.05571 -0.05795 0.91477 D2 -2.19376 -0.01314 0.00000 -0.07097 -0.07306 -2.26682 D3 -3.12607 0.00567 0.00000 0.03063 0.03136 -3.09471 D4 -0.00936 0.00728 0.00000 0.01537 0.01624 0.00689 D5 -1.04206 -0.01318 0.00000 -0.02325 -0.02389 -1.06596 D6 2.07465 -0.01158 0.00000 -0.03851 -0.03901 2.03564 D7 -0.67810 0.02867 0.00000 0.08556 0.08530 -0.59279 D8 -2.77008 0.02247 0.00000 0.07120 0.07111 -2.69897 D9 1.43137 0.02450 0.00000 0.07693 0.07667 1.50803 D10 -2.94234 -0.00198 0.00000 -0.01347 -0.01360 -2.95594 D11 1.24885 -0.00819 0.00000 -0.02783 -0.02779 1.22107 D12 -0.83288 -0.00615 0.00000 -0.02210 -0.02223 -0.85512 D13 1.28846 0.00424 0.00000 0.01933 0.01907 1.30753 D14 -0.80353 -0.00196 0.00000 0.00497 0.00487 -0.79865 D15 -2.88526 0.00008 0.00000 0.01070 0.01043 -2.87483 D16 -2.64041 -0.01362 0.00000 -0.01432 -0.01487 -2.65527 D17 1.70252 -0.00191 0.00000 0.00724 0.00665 1.70917 D18 -0.45120 -0.00899 0.00000 -0.01903 -0.01901 -0.47021 D19 1.55626 -0.01502 0.00000 -0.02731 -0.02751 1.52875 D20 -0.38400 -0.00331 0.00000 -0.00574 -0.00599 -0.39000 D21 -2.53772 -0.01039 0.00000 -0.03202 -0.03165 -2.56937 D22 -0.47495 -0.01104 0.00000 -0.01275 -0.01237 -0.48732 D23 -2.41521 0.00067 0.00000 0.00881 0.00915 -2.40606 D24 1.71425 -0.00641 0.00000 -0.01746 -0.01650 1.69775 D25 -0.16425 0.00067 0.00000 -0.00176 -0.00222 -0.16648 D26 2.99408 0.00509 0.00000 -0.00253 -0.00284 2.99124 D27 3.00187 -0.00117 0.00000 0.01264 0.01167 3.01355 D28 -0.12298 0.00324 0.00000 0.01187 0.01106 -0.11192 D29 -0.96790 0.02726 0.00000 0.07900 0.07923 -0.88867 D30 -3.13077 0.00240 0.00000 -0.00497 -0.00551 -3.13629 D31 1.06402 0.01090 0.00000 0.02924 0.02890 1.09292 D32 2.15685 0.02273 0.00000 0.07952 0.07960 2.23645 D33 -0.00603 -0.00213 0.00000 -0.00445 -0.00514 -0.01117 D34 -2.09442 0.00637 0.00000 0.02977 0.02927 -2.06515 D35 1.19626 -0.01308 0.00000 -0.04691 -0.04880 1.14745 D36 -2.97286 -0.00705 0.00000 -0.03415 -0.03566 -3.00852 D37 -0.86839 -0.00862 0.00000 -0.04024 -0.04173 -0.91012 D38 -2.97258 0.00801 0.00000 0.03697 0.03713 -2.93545 D39 -0.85851 0.01404 0.00000 0.04973 0.05027 -0.80824 D40 1.24596 0.01247 0.00000 0.04365 0.04420 1.29016 D41 -0.85081 -0.01045 0.00000 -0.02442 -0.02449 -0.87531 D42 1.26326 -0.00442 0.00000 -0.01167 -0.01135 1.25190 D43 -2.91546 -0.00599 0.00000 -0.01775 -0.01742 -2.93288 D44 -0.30287 -0.00572 0.00000 -0.00824 -0.00854 -0.31141 D45 -2.24748 -0.00037 0.00000 -0.00787 -0.00790 -2.25537 D46 1.85616 -0.00085 0.00000 0.01206 0.01207 1.86823 D47 1.69584 0.00111 0.00000 0.01929 0.01857 1.71441 D48 -0.24877 0.00646 0.00000 0.01966 0.01922 -0.22955 D49 -2.42832 0.00598 0.00000 0.03959 0.03919 -2.38913 D50 -2.40570 -0.00397 0.00000 -0.00294 -0.00276 -2.40846 D51 1.93288 0.00138 0.00000 -0.00257 -0.00212 1.93076 D52 -0.24667 0.00090 0.00000 0.01736 0.01785 -0.22882 D53 -0.44231 0.00402 0.00000 0.00584 0.00554 -0.43677 D54 1.58742 0.00735 0.00000 0.02021 0.01996 1.60739 D55 -2.60149 0.00943 0.00000 0.02714 0.02713 -2.57436 D56 -2.62186 -0.00049 0.00000 -0.00223 -0.00253 -2.62438 D57 -0.59212 0.00284 0.00000 0.01214 0.01190 -0.58023 D58 1.50216 0.00492 0.00000 0.01907 0.01906 1.52121 D59 1.55576 0.00241 0.00000 0.00863 0.00831 1.56407 D60 -2.69769 0.00574 0.00000 0.02300 0.02273 -2.67496 D61 -0.60341 0.00783 0.00000 0.02993 0.02989 -0.57352 D62 -1.23579 -0.00748 0.00000 -0.03574 -0.03502 -1.27081 D63 0.62562 -0.02539 0.00000 -0.07474 -0.07372 0.55190 D64 2.84108 -0.00249 0.00000 0.00591 0.00704 2.84812 D65 1.96692 0.00344 0.00000 0.00689 0.00753 1.97445 D66 -2.45485 -0.01448 0.00000 -0.03210 -0.03118 -2.48603 D67 -0.23940 0.00843 0.00000 0.04855 0.04959 -0.18981 D68 -0.51422 0.00883 0.00000 0.04850 0.04945 -0.46478 D69 2.56804 -0.00010 0.00000 0.00978 0.01260 2.58065 D70 -0.62958 -0.01044 0.00000 -0.02280 -0.02255 -0.65214 D71 1.53416 -0.00775 0.00000 -0.02581 -0.02517 1.50898 D72 -2.60032 0.00639 0.00000 0.03042 0.03131 -2.56901 D73 -2.55732 0.00168 0.00000 0.02828 0.02848 -2.52884 D74 -0.39358 0.00437 0.00000 0.02527 0.02586 -0.36772 D75 1.75513 0.01851 0.00000 0.08150 0.08234 1.83747 D76 1.52574 -0.01814 0.00000 -0.04691 -0.04712 1.47862 D77 -2.59370 -0.01546 0.00000 -0.04992 -0.04974 -2.64344 D78 -0.44499 -0.00131 0.00000 0.00632 0.00674 -0.43825 D79 2.00383 -0.00443 0.00000 -0.00268 -0.00341 2.00042 D80 -1.12539 -0.00430 0.00000 -0.00768 -0.00826 -1.13365 D81 0.08122 0.00445 0.00000 0.00910 0.00894 0.09016 D82 -3.04799 0.00458 0.00000 0.00410 0.00409 -3.04390 D83 -2.15698 -0.01316 0.00000 -0.05778 -0.05789 -2.21488 D84 0.99698 -0.01303 0.00000 -0.06278 -0.06274 0.93424 D85 0.28106 -0.01156 0.00000 -0.04018 -0.04038 0.24067 D86 -2.87253 -0.01128 0.00000 -0.03467 -0.03528 -2.90781 Item Value Threshold Converged? Maximum Force 0.090903 0.000450 NO RMS Force 0.018098 0.000300 NO Maximum Displacement 0.202574 0.001800 NO RMS Displacement 0.048470 0.001200 NO Predicted change in Energy=-6.864163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.493341 -0.575405 1.006786 2 6 0 -3.424699 -1.012193 0.264430 3 6 0 -2.491624 0.106742 0.000430 4 6 0 -2.920425 1.404600 0.339624 5 6 0 -4.280322 1.637435 -0.261887 6 6 0 -5.237070 0.663314 0.446089 7 1 0 -3.240422 -2.027506 -0.062901 8 1 0 -5.247935 -1.301951 1.319372 9 1 0 -2.157856 2.147471 0.097326 10 1 0 -4.662635 2.662417 -0.175202 11 1 0 -4.186076 1.385696 -1.329294 12 1 0 -5.705975 1.135799 1.321700 13 1 0 -6.005873 0.370155 -0.277998 14 1 0 -1.525264 -0.083371 -0.451695 15 6 0 -4.348546 -0.022697 4.022785 16 6 0 -3.340813 0.137145 2.917375 17 6 0 -3.262289 1.491703 2.642338 18 6 0 -4.587934 2.040570 3.195988 19 8 0 -5.312866 1.004926 3.868315 20 1 0 -2.399220 -0.393239 3.072383 21 1 0 -2.409286 2.085162 2.965032 22 8 0 -5.035945 3.177163 3.111550 23 8 0 -4.336689 -0.795252 4.973278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372543 0.000000 3 C 2.341996 1.480655 0.000000 4 C 2.615261 2.469986 1.408317 0.000000 5 C 2.559603 2.833660 2.368812 1.505107 0.000000 6 C 1.549818 2.474877 2.836522 2.434684 1.538022 7 H 2.196050 1.082573 2.262681 3.470414 3.814810 8 H 1.093156 2.126277 3.364710 3.701706 3.475147 9 H 3.700765 3.408268 2.070112 1.091823 2.212246 10 H 3.450978 3.902374 3.357918 2.209626 1.097391 11 H 3.065550 2.978174 2.505007 2.094640 1.100732 12 H 2.120818 3.306949 3.624467 2.965808 2.189035 13 H 2.198296 2.977847 3.535089 3.312329 2.140977 14 H 3.343463 2.232352 1.083703 2.187856 3.253850 15 C 3.069642 3.994725 4.432183 4.200284 4.595553 16 C 2.342307 2.892427 3.038192 2.903097 3.638853 17 C 2.909202 3.456923 3.080863 2.329582 3.080933 18 C 3.412459 4.389363 4.283199 3.368065 3.494859 19 O 3.370076 4.541137 4.871003 4.281959 4.304042 20 H 2.947070 3.052755 3.113745 3.312379 4.333536 21 H 3.905974 4.232957 3.565079 2.759927 3.756892 22 O 4.336614 5.315347 5.057679 3.911647 3.784417 23 O 3.975667 4.801254 5.380248 5.321269 5.773049 6 7 8 9 10 6 C 0.000000 7 H 3.389128 0.000000 8 H 2.150583 2.543073 0.000000 9 H 3.435974 4.316023 4.789624 0.000000 10 H 2.170805 4.902110 4.276978 2.571645 0.000000 11 H 2.185958 3.761378 3.920003 2.594074 1.785792 12 H 1.099912 4.242944 2.480409 3.887379 2.379041 13 H 1.096039 3.666438 2.433516 4.255227 2.658819 14 H 3.891151 2.621562 4.298824 2.382908 4.178384 15 C 3.748712 4.684019 3.123113 4.991791 4.993154 16 C 3.159098 3.684812 2.874321 3.659710 4.205740 17 C 3.067490 4.438878 3.673898 2.850770 3.357092 18 C 3.143271 5.383808 3.889696 3.939342 3.428877 19 O 3.440068 5.380068 3.438459 5.047757 4.418156 20 H 4.008381 3.634344 3.466119 3.919749 5.000689 21 H 4.045132 5.174284 4.715788 2.879381 3.907924 22 O 3.669410 6.355284 4.829006 4.292926 3.347695 23 O 4.840819 5.299373 3.799755 6.097691 6.210359 11 12 13 14 15 11 H 0.000000 12 H 3.065992 0.000000 13 H 2.334139 1.798661 0.000000 14 H 3.163583 4.702089 4.506851 0.000000 15 C 5.536670 3.237374 4.625776 5.291084 0.000000 16 C 4.506390 3.022827 4.167403 3.833468 1.504329 17 C 4.079029 2.800420 4.160947 3.882158 2.319266 18 C 4.590046 2.362537 4.107239 5.215042 2.235614 19 O 5.331958 2.580099 4.251483 5.847461 1.417668 20 H 5.072694 4.041964 4.981543 3.644028 2.200099 21 H 4.699731 3.803944 5.137502 4.142228 3.053300 22 O 4.863407 2.796368 4.506561 5.970986 3.397348 23 O 6.670954 4.351772 5.632073 6.151521 1.224916 16 17 18 19 20 16 C 0.000000 17 C 1.384428 0.000000 18 C 2.292589 1.537894 0.000000 19 O 2.355063 2.438203 1.431820 0.000000 20 H 1.091756 2.117271 3.275542 3.328319 0.000000 21 H 2.159812 1.088090 2.191310 3.227012 2.480746 22 O 3.486100 2.491343 1.224617 2.316893 4.438652 23 O 2.467361 3.437700 3.356154 2.326908 2.743866 21 22 23 21 H 0.000000 22 O 2.848381 0.000000 23 O 4.005586 4.442417 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969050 -1.002544 0.962153 2 6 0 -1.978895 -1.602714 0.252306 3 6 0 -2.386300 -0.746127 -0.884628 4 6 0 -1.864211 0.560924 -0.933591 5 6 0 -2.096517 1.224800 0.397066 6 6 0 -1.244035 0.452876 1.418301 7 1 0 -2.410197 -2.576790 0.444969 8 1 0 -0.531531 -1.538357 1.808600 9 1 0 -2.234594 1.100730 -1.807377 10 1 0 -1.848713 2.293053 0.438245 11 1 0 -3.169111 1.103419 0.612517 12 1 0 -0.249929 0.910190 1.529765 13 1 0 -1.775852 0.474412 2.376429 14 1 0 -3.073496 -1.122812 -1.633148 15 6 0 1.949947 -0.919955 0.015926 16 6 0 0.644828 -0.885385 -0.731386 17 6 0 0.452420 0.424163 -1.137225 18 6 0 1.350471 1.224911 -0.179402 19 8 0 2.107423 0.337609 0.651157 20 1 0 0.527516 -1.662256 -1.489437 21 1 0 0.596001 0.721153 -2.174105 22 8 0 1.456547 2.440215 -0.072306 23 8 0 2.813275 -1.788879 0.023202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2752944 0.7269340 0.5826134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.7921413397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.004073 -0.006442 0.004507 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.585430314622E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046818324 0.002576169 -0.033971593 2 6 0.055164251 0.070589707 -0.004216922 3 6 -0.038967727 -0.042881135 0.020693822 4 6 0.010354139 -0.016105630 -0.041553895 5 6 -0.007896476 -0.014101356 0.045499825 6 6 0.039136849 -0.003577679 0.020182743 7 1 0.007540797 -0.006680827 0.006299748 8 1 0.000297743 -0.006415795 0.017681340 9 1 0.002217720 0.016349319 0.015527208 10 1 -0.000761790 0.012989168 0.003478833 11 1 -0.002790877 -0.001023301 -0.015348168 12 1 -0.009644524 0.010526145 0.007572253 13 1 -0.010267361 -0.011307527 -0.005809802 14 1 0.009960524 -0.003539785 0.005256142 15 6 -0.006146196 -0.020472908 -0.020656876 16 6 0.010980213 -0.009132683 0.022051723 17 6 -0.029995111 0.008433058 0.014968519 18 6 0.003456605 0.011722141 -0.023302243 19 8 0.024244472 0.016973429 0.006860830 20 1 -0.000858320 -0.018706840 -0.014817865 21 1 0.010493426 0.009463586 -0.025060744 22 8 -0.005725344 -0.020241070 0.009738932 23 8 -0.013974690 0.014563816 -0.011073809 ------------------------------------------------------------------- Cartesian Forces: Max 0.070589707 RMS 0.021027819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047813640 RMS 0.009493084 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11142 0.00466 0.00520 0.00640 0.00951 Eigenvalues --- 0.01191 0.01516 0.01884 0.02115 0.02705 Eigenvalues --- 0.03074 0.03427 0.03614 0.04194 0.04777 Eigenvalues --- 0.04924 0.04993 0.05230 0.05340 0.05746 Eigenvalues --- 0.05990 0.06571 0.06998 0.07318 0.07549 Eigenvalues --- 0.08003 0.08229 0.08419 0.08784 0.10077 Eigenvalues --- 0.10884 0.11891 0.13181 0.15590 0.15995 Eigenvalues --- 0.16098 0.18928 0.21130 0.24149 0.24925 Eigenvalues --- 0.25231 0.26310 0.27572 0.28413 0.29736 Eigenvalues --- 0.30149 0.32516 0.34944 0.37092 0.37225 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37273 0.37415 0.39843 Eigenvalues --- 0.49378 0.80208 0.816561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.57860 0.55242 -0.15447 0.15158 -0.13922 R1 D83 D2 R5 D32 1 -0.13815 -0.11732 -0.11241 0.11025 0.10140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.21099 -0.13815 -0.00540 -0.11142 2 R2 -0.09588 -0.05690 0.00445 0.00466 3 R3 0.05970 -0.00209 -0.00955 0.00520 4 R4 -0.04779 0.55242 -0.00778 0.00640 5 R5 -0.17509 0.11025 -0.00025 0.00951 6 R6 0.03242 0.00044 -0.00722 0.01191 7 R7 0.02369 -0.15447 0.02671 0.01516 8 R8 0.03533 0.00309 0.00630 0.01884 9 R9 0.06794 -0.03692 0.00489 0.02115 10 R10 0.05626 -0.00060 0.00230 0.02705 11 R11 -0.03871 0.57860 -0.06463 0.03074 12 R12 -0.01119 -0.01427 0.02200 0.03427 13 R13 0.07062 0.00160 -0.01797 0.03614 14 R14 0.07923 0.00239 -0.00490 0.04194 15 R15 0.07712 0.00456 -0.00334 0.04777 16 R16 0.06713 0.00559 -0.00422 0.04924 17 R17 -0.03935 -0.00606 -0.00143 0.04993 18 R18 -0.02369 -0.00680 -0.00114 0.05230 19 R19 -0.08633 0.00798 -0.01090 0.05340 20 R20 0.24405 -0.13922 0.01099 0.05746 21 R21 0.05609 -0.00665 -0.00601 0.05990 22 R22 -0.04289 -0.01197 -0.01235 0.06571 23 R23 0.04664 -0.01265 -0.01527 0.06998 24 R24 -0.07198 -0.01163 -0.00900 0.07318 25 R25 -0.08710 0.00797 0.01557 0.07549 26 A1 0.09212 0.05276 -0.00093 0.08003 27 A2 0.09512 -0.00030 0.00980 0.08229 28 A3 -0.14944 -0.03984 -0.01765 0.08419 29 A4 0.00589 0.03542 -0.00602 0.08784 30 A5 -0.02968 -0.03771 0.00364 0.10077 31 A6 -0.05567 -0.03239 -0.01523 0.10884 32 A7 0.06970 0.03028 0.00908 0.11891 33 A8 0.00349 -0.00351 0.00290 0.13181 34 A9 -0.07444 -0.02786 -0.00799 0.15590 35 A10 -0.00578 -0.00834 0.00101 0.15995 36 A11 -0.02108 -0.01963 0.00747 0.16098 37 A12 0.02685 0.02831 -0.02137 0.18928 38 A13 0.13097 0.05618 0.00754 0.21130 39 A14 0.04046 0.03565 0.03651 0.24149 40 A15 -0.04658 -0.03890 -0.00685 0.24925 41 A16 0.05233 0.00977 -0.00298 0.25231 42 A17 -0.13721 -0.05125 -0.01376 0.26310 43 A18 -0.06257 -0.02298 0.00226 0.27572 44 A19 0.04188 0.03845 -0.00441 0.28413 45 A20 -0.01145 -0.00828 -0.01830 0.29736 46 A21 0.00123 -0.02083 -0.03945 0.30149 47 A22 0.00356 -0.00197 0.00982 0.32516 48 A23 -0.03117 -0.01121 -0.00017 0.34944 49 A24 -0.00555 0.00301 0.02049 0.37092 50 A25 -0.00289 -0.00351 -0.00113 0.37225 51 A26 0.01996 0.01232 -0.00060 0.37229 52 A27 -0.04573 -0.01197 0.00033 0.37230 53 A28 0.01476 0.00672 0.00000 0.37230 54 A29 0.01399 -0.00252 0.00000 0.37230 55 A30 -0.00074 -0.00088 0.00000 0.37230 56 A31 -0.02828 0.01058 0.00000 0.37230 57 A32 0.07769 -0.00156 -0.00064 0.37230 58 A33 -0.05717 -0.01201 0.00517 0.37273 59 A34 -0.09498 -0.05331 -0.01192 0.37415 60 A35 -0.03996 -0.03164 0.01276 0.39843 61 A36 -0.06531 -0.02386 0.02598 0.49378 62 A37 -0.01249 0.01520 -0.00093 0.80208 63 A38 0.07782 0.03176 -0.03040 0.81656 64 A39 0.09842 0.04347 0.000001000.00000 65 A40 -0.02767 -0.03260 0.000001000.00000 66 A41 -0.00173 -0.01227 0.000001000.00000 67 A42 -0.11187 -0.07105 0.000001000.00000 68 A43 0.01708 0.03019 0.000001000.00000 69 A44 0.09167 0.03740 0.000001000.00000 70 A45 0.03204 0.04025 0.000001000.00000 71 A46 -0.05239 -0.00744 0.000001000.00000 72 A47 0.11214 0.02283 0.000001000.00000 73 A48 -0.05991 -0.01558 0.000001000.00000 74 A49 0.15784 -0.01848 0.000001000.00000 75 D1 -0.13001 -0.08171 0.000001000.00000 76 D2 -0.16636 -0.11241 0.000001000.00000 77 D3 0.08682 0.03323 0.000001000.00000 78 D4 0.05048 0.00253 0.000001000.00000 79 D5 -0.04186 -0.03398 0.000001000.00000 80 D6 -0.07820 -0.06468 0.000001000.00000 81 D7 0.19715 0.07734 0.000001000.00000 82 D8 0.16832 0.06339 0.000001000.00000 83 D9 0.18126 0.06339 0.000001000.00000 84 D10 -0.03360 -0.00741 0.000001000.00000 85 D11 -0.06243 -0.02136 0.000001000.00000 86 D12 -0.04949 -0.02136 0.000001000.00000 87 D13 0.04275 0.03160 0.000001000.00000 88 D14 0.01391 0.01765 0.000001000.00000 89 D15 0.02685 0.01766 0.000001000.00000 90 D16 -0.04714 0.08140 0.000001000.00000 91 D17 0.00409 0.08950 0.000001000.00000 92 D18 -0.05565 0.06951 0.000001000.00000 93 D19 -0.07247 0.05416 0.000001000.00000 94 D20 -0.02124 0.06226 0.000001000.00000 95 D21 -0.08098 0.04227 0.000001000.00000 96 D22 -0.03719 0.04789 0.000001000.00000 97 D23 0.01404 0.05599 0.000001000.00000 98 D24 -0.04570 0.03600 0.000001000.00000 99 D25 -0.01792 0.00857 0.000001000.00000 100 D26 -0.01752 -0.01547 0.000001000.00000 101 D27 0.01503 0.03747 0.000001000.00000 102 D28 0.01543 0.01343 0.000001000.00000 103 D29 0.18622 0.07733 0.000001000.00000 104 D30 -0.01308 -0.00525 0.000001000.00000 105 D31 0.06826 0.02589 0.000001000.00000 106 D32 0.18532 0.10140 0.000001000.00000 107 D33 -0.01397 0.01882 0.000001000.00000 108 D34 0.06737 0.04997 0.000001000.00000 109 D35 -0.11210 -0.06390 0.000001000.00000 110 D36 -0.08392 -0.04330 0.000001000.00000 111 D37 -0.09698 -0.05940 0.000001000.00000 112 D38 0.09432 0.03962 0.000001000.00000 113 D39 0.12251 0.06022 0.000001000.00000 114 D40 0.10944 0.04413 0.000001000.00000 115 D41 -0.04923 -0.01899 0.000001000.00000 116 D42 -0.02104 0.00162 0.000001000.00000 117 D43 -0.03411 -0.01448 0.000001000.00000 118 D44 -0.02561 0.05944 0.000001000.00000 119 D45 -0.02695 0.04973 0.000001000.00000 120 D46 0.02407 0.06304 0.000001000.00000 121 D47 0.03471 0.08044 0.000001000.00000 122 D48 0.03337 0.07073 0.000001000.00000 123 D49 0.08439 0.08404 0.000001000.00000 124 D50 -0.01253 0.05154 0.000001000.00000 125 D51 -0.01388 0.04183 0.000001000.00000 126 D52 0.03715 0.05514 0.000001000.00000 127 D53 0.00464 0.00187 0.000001000.00000 128 D54 0.03742 0.01944 0.000001000.00000 129 D55 0.05412 0.02075 0.000001000.00000 130 D56 -0.01062 -0.01168 0.000001000.00000 131 D57 0.02215 0.00590 0.000001000.00000 132 D58 0.03885 0.00721 0.000001000.00000 133 D59 0.01376 -0.00703 0.000001000.00000 134 D60 0.04654 0.01054 0.000001000.00000 135 D61 0.06323 0.01185 0.000001000.00000 136 D62 -0.07980 0.00050 0.000001000.00000 137 D63 -0.16315 -0.04904 0.000001000.00000 138 D64 0.02407 0.04993 0.000001000.00000 139 D65 0.00939 0.03358 0.000001000.00000 140 D66 -0.07396 -0.01596 0.000001000.00000 141 D67 0.11325 0.08301 0.000001000.00000 142 D68 0.11685 0.04381 0.000001000.00000 143 D69 0.04386 0.01377 0.000001000.00000 144 D70 -0.05622 -0.00940 0.000001000.00000 145 D71 -0.06290 -0.02477 0.000001000.00000 146 D72 0.06499 0.08655 0.000001000.00000 147 D73 0.06424 0.05562 0.000001000.00000 148 D74 0.05756 0.04026 0.000001000.00000 149 D75 0.18546 0.15158 0.000001000.00000 150 D76 -0.11440 -0.03882 0.000001000.00000 151 D77 -0.12107 -0.05419 0.000001000.00000 152 D78 0.00682 0.05714 0.000001000.00000 153 D79 0.00106 -0.04446 0.000001000.00000 154 D80 0.02833 -0.01631 0.000001000.00000 155 D81 0.02430 -0.01940 0.000001000.00000 156 D82 0.05157 0.00876 0.000001000.00000 157 D83 -0.12734 -0.11732 0.000001000.00000 158 D84 -0.10007 -0.08917 0.000001000.00000 159 D85 -0.09658 -0.01119 0.000001000.00000 160 D86 -0.12068 -0.03679 0.000001000.00000 RFO step: Lambda0=2.608309920D-04 Lambda=-8.21610129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.06071822 RMS(Int)= 0.00129742 Iteration 2 RMS(Cart)= 0.00136677 RMS(Int)= 0.00071245 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00071245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59373 0.01541 0.00000 -0.00255 -0.00203 2.59170 R2 2.92873 -0.02431 0.00000 -0.06333 -0.06323 2.86550 R3 2.06577 0.00911 0.00000 0.00966 0.00966 2.07543 R4 4.42632 -0.02314 0.00000 -0.10507 -0.10503 4.32129 R5 2.79803 -0.04781 0.00000 -0.11812 -0.11799 2.68005 R6 2.04577 0.00564 0.00000 0.00777 0.00777 2.05353 R7 2.66133 0.00066 0.00000 -0.00945 -0.00973 2.65161 R8 2.04790 0.00731 0.00000 0.01158 0.01158 2.05948 R9 2.84424 -0.00455 0.00000 -0.02502 -0.02467 2.81957 R10 2.06325 0.00923 0.00000 0.01091 0.01091 2.07415 R11 4.40227 -0.02055 0.00000 -0.10305 -0.10345 4.29882 R12 2.90644 -0.00682 0.00000 -0.02103 -0.02081 2.88563 R13 2.07377 0.01267 0.00000 0.01708 0.01708 2.09085 R14 2.08008 0.01488 0.00000 0.02100 0.02100 2.10109 R15 2.07853 0.01466 0.00000 0.02113 0.02113 2.09966 R16 2.07121 0.01406 0.00000 0.02173 0.02173 2.09294 R17 2.84277 -0.01018 0.00000 -0.02198 -0.02195 2.82082 R18 2.67900 -0.00705 0.00000 -0.00903 -0.00913 2.66987 R19 2.31475 -0.01791 0.00000 -0.00519 -0.00519 2.30956 R20 2.61619 0.01928 0.00000 0.00838 0.00834 2.62453 R21 2.06312 0.00624 0.00000 0.00266 0.00266 2.06578 R22 2.90620 -0.01257 0.00000 -0.03617 -0.03616 2.87004 R23 2.05619 0.00596 0.00000 0.00429 0.00429 2.06048 R24 2.70575 -0.01655 0.00000 -0.03328 -0.03366 2.67209 R25 2.31419 -0.01736 0.00000 -0.00436 -0.00436 2.30984 A1 2.01785 0.00741 0.00000 0.03387 0.03112 2.04896 A2 2.07214 0.00963 0.00000 0.03143 0.02824 2.10037 A3 1.72630 -0.01820 0.00000 -0.06765 -0.06647 1.65984 A4 1.87907 0.00007 0.00000 0.02567 0.02426 1.90333 A5 1.86302 0.00182 0.00000 -0.01931 -0.01873 1.84429 A6 1.88451 -0.00401 0.00000 -0.02503 -0.02468 1.85983 A7 1.92473 0.01190 0.00000 0.04437 0.04442 1.96916 A8 2.20748 -0.00429 0.00000 -0.02566 -0.02586 2.18162 A9 2.15025 -0.00764 0.00000 -0.01962 -0.01973 2.13053 A10 2.05061 0.00035 0.00000 0.00168 0.00078 2.05139 A11 2.09874 -0.00157 0.00000 0.00057 0.00092 2.09966 A12 2.13372 0.00122 0.00000 -0.00195 -0.00160 2.13212 A13 1.89801 0.00908 0.00000 0.04231 0.03976 1.93778 A14 1.94005 0.00535 0.00000 0.03774 0.03601 1.97606 A15 1.89358 -0.00488 0.00000 -0.03290 -0.03203 1.86156 A16 2.02318 0.00516 0.00000 0.02320 0.02035 2.04352 A17 1.83036 -0.01136 0.00000 -0.05042 -0.04962 1.78074 A18 1.87173 -0.00544 0.00000 -0.03141 -0.03102 1.84071 A19 1.85470 0.00557 0.00000 0.01775 0.01743 1.87213 A20 2.01274 -0.00160 0.00000 -0.01142 -0.01166 2.00107 A21 1.84919 -0.00206 0.00000 -0.00317 -0.00284 1.84634 A22 1.91611 0.00138 0.00000 0.00723 0.00769 1.92380 A23 1.93349 -0.00426 0.00000 -0.01041 -0.01061 1.92288 A24 1.89657 0.00064 0.00000 -0.00071 -0.00081 1.89576 A25 1.95437 -0.00279 0.00000 0.00001 -0.00078 1.95359 A26 1.83373 0.00248 0.00000 0.01653 0.01699 1.85072 A27 1.94103 -0.00224 0.00000 -0.01860 -0.01853 1.92250 A28 1.93860 0.00240 0.00000 -0.00459 -0.00462 1.93399 A29 1.87721 0.00148 0.00000 0.01391 0.01432 1.89153 A30 1.91961 -0.00138 0.00000 -0.00820 -0.00826 1.91135 A31 1.87400 -0.00460 0.00000 0.00238 0.00200 1.87600 A32 2.25328 0.01811 0.00000 0.04244 0.04245 2.29573 A33 2.15114 -0.01396 0.00000 -0.04657 -0.04627 2.10486 A34 1.81053 -0.00709 0.00000 -0.05364 -0.05369 1.75684 A35 1.73504 -0.00352 0.00000 -0.00031 -0.00035 1.73469 A36 1.97403 -0.00653 0.00000 -0.03993 -0.03914 1.93489 A37 1.86287 -0.00248 0.00000 -0.00087 -0.00176 1.86111 A38 2.00623 0.00870 0.00000 0.04613 0.04412 2.05034 A39 2.04274 0.00767 0.00000 0.03285 0.03173 2.07447 A40 1.73971 -0.00440 0.00000 -0.00391 -0.00438 1.73533 A41 2.08943 0.00094 0.00000 -0.00472 -0.00434 2.08509 A42 1.77062 -0.00945 0.00000 -0.06036 -0.05951 1.71111 A43 1.80162 0.00244 0.00000 0.01404 0.01404 1.81566 A44 2.11670 0.00598 0.00000 0.03173 0.03069 2.14740 A45 1.95447 0.00402 0.00000 0.02157 0.01965 1.97412 A46 1.92551 -0.00557 0.00000 -0.00451 -0.00484 1.92067 A47 2.24179 0.02057 0.00000 0.04662 0.04677 2.28856 A48 2.11586 -0.01500 0.00000 -0.04216 -0.04201 2.07385 A49 1.80398 0.01670 0.00000 0.02379 0.02339 1.82737 D1 0.91477 -0.01187 0.00000 -0.06440 -0.06591 0.84886 D2 -2.26682 -0.01263 0.00000 -0.08984 -0.09097 -2.35779 D3 -3.09471 0.00710 0.00000 0.04857 0.04864 -3.04607 D4 0.00689 0.00634 0.00000 0.02313 0.02358 0.03046 D5 -1.06596 -0.00606 0.00000 -0.01465 -0.01537 -1.08133 D6 2.03564 -0.00682 0.00000 -0.04008 -0.04043 1.99521 D7 -0.59279 0.01844 0.00000 0.07546 0.07551 -0.51728 D8 -2.69897 0.01551 0.00000 0.07062 0.07077 -2.62820 D9 1.50803 0.01686 0.00000 0.08032 0.08041 1.58844 D10 -2.95594 -0.00259 0.00000 -0.02786 -0.02833 -2.98427 D11 1.22107 -0.00552 0.00000 -0.03270 -0.03307 1.18800 D12 -0.85512 -0.00417 0.00000 -0.02300 -0.02343 -0.87854 D13 1.30753 0.00112 0.00000 -0.00179 -0.00194 1.30559 D14 -0.79865 -0.00181 0.00000 -0.00663 -0.00667 -0.80533 D15 -2.87483 -0.00047 0.00000 0.00308 0.00297 -2.87187 D16 -2.65527 -0.00726 0.00000 -0.01772 -0.01832 -2.67359 D17 1.70917 -0.00162 0.00000 -0.00248 -0.00283 1.70634 D18 -0.47021 -0.00530 0.00000 -0.02165 -0.02103 -0.49124 D19 1.52875 -0.00808 0.00000 -0.01845 -0.01917 1.50958 D20 -0.39000 -0.00245 0.00000 -0.00321 -0.00368 -0.39368 D21 -2.56937 -0.00612 0.00000 -0.02238 -0.02189 -2.59126 D22 -0.48732 -0.00712 0.00000 -0.02627 -0.02631 -0.51362 D23 -2.40606 -0.00149 0.00000 -0.01103 -0.01081 -2.41688 D24 1.69775 -0.00516 0.00000 -0.03019 -0.02902 1.66873 D25 -0.16648 0.00115 0.00000 0.00781 0.00737 -0.15910 D26 2.99124 0.00133 0.00000 -0.01325 -0.01345 2.97779 D27 3.01355 0.00180 0.00000 0.03249 0.03183 3.04537 D28 -0.11192 0.00199 0.00000 0.01142 0.01100 -0.10091 D29 -0.88867 0.01624 0.00000 0.06150 0.06236 -0.82631 D30 -3.13629 -0.00148 0.00000 -0.02952 -0.03021 3.11668 D31 1.09292 0.00504 0.00000 0.00703 0.00709 1.10001 D32 2.23645 0.01602 0.00000 0.08304 0.08362 2.32007 D33 -0.01117 -0.00169 0.00000 -0.00798 -0.00895 -0.02012 D34 -2.06515 0.00483 0.00000 0.02857 0.02836 -2.03679 D35 1.14745 -0.01277 0.00000 -0.06088 -0.06191 1.08554 D36 -3.00852 -0.00792 0.00000 -0.04582 -0.04672 -3.05525 D37 -0.91012 -0.00956 0.00000 -0.05591 -0.05669 -0.96681 D38 -2.93545 0.00617 0.00000 0.04409 0.04416 -2.89129 D39 -0.80824 0.01102 0.00000 0.05915 0.05935 -0.74889 D40 1.29016 0.00938 0.00000 0.04906 0.04938 1.33954 D41 -0.87531 -0.00558 0.00000 -0.01692 -0.01703 -0.89234 D42 1.25190 -0.00073 0.00000 -0.00186 -0.00184 1.25006 D43 -2.93288 -0.00236 0.00000 -0.01195 -0.01181 -2.94469 D44 -0.31141 -0.00108 0.00000 0.00205 0.00190 -0.30951 D45 -2.25537 -0.00145 0.00000 -0.01052 -0.01048 -2.26585 D46 1.86823 0.00046 0.00000 0.01377 0.01372 1.88195 D47 1.71441 0.00142 0.00000 0.01027 0.00994 1.72435 D48 -0.22955 0.00105 0.00000 -0.00229 -0.00245 -0.23199 D49 -2.38913 0.00295 0.00000 0.02199 0.02175 -2.36738 D50 -2.40846 -0.00166 0.00000 -0.00687 -0.00679 -2.41525 D51 1.93076 -0.00203 0.00000 -0.01943 -0.01917 1.91160 D52 -0.22882 -0.00012 0.00000 0.00485 0.00503 -0.22379 D53 -0.43677 0.00281 0.00000 0.00887 0.00864 -0.42813 D54 1.60739 0.00570 0.00000 0.02662 0.02644 1.63383 D55 -2.57436 0.00637 0.00000 0.02265 0.02261 -2.55175 D56 -2.62438 0.00033 0.00000 0.00695 0.00671 -2.61767 D57 -0.58023 0.00322 0.00000 0.02470 0.02451 -0.55571 D58 1.52121 0.00388 0.00000 0.02073 0.02067 1.54189 D59 1.56407 0.00134 0.00000 0.00977 0.00952 1.57360 D60 -2.67496 0.00424 0.00000 0.02752 0.02733 -2.64763 D61 -0.57352 0.00490 0.00000 0.02354 0.02349 -0.55003 D62 -1.27081 -0.00688 0.00000 -0.04297 -0.04295 -1.31376 D63 0.55190 -0.01419 0.00000 -0.06363 -0.06329 0.48861 D64 2.84812 0.00120 0.00000 0.01819 0.01962 2.86774 D65 1.97445 -0.00081 0.00000 -0.02055 -0.02062 1.95383 D66 -2.48603 -0.00813 0.00000 -0.04121 -0.04096 -2.52699 D67 -0.18981 0.00727 0.00000 0.04061 0.04194 -0.14786 D68 -0.46478 0.00877 0.00000 0.05232 0.05285 -0.41193 D69 2.58065 0.00545 0.00000 0.03780 0.03952 2.62017 D70 -0.65214 -0.00549 0.00000 -0.02559 -0.02563 -0.67777 D71 1.50898 -0.00533 0.00000 -0.02719 -0.02703 1.48196 D72 -2.56901 0.00691 0.00000 0.03912 0.03968 -2.52933 D73 -2.52884 0.00411 0.00000 0.03260 0.03267 -2.49617 D74 -0.36772 0.00427 0.00000 0.03100 0.03127 -0.33644 D75 1.83747 0.01652 0.00000 0.09731 0.09798 1.93546 D76 1.47862 -0.01210 0.00000 -0.05820 -0.05824 1.42039 D77 -2.64344 -0.01193 0.00000 -0.05980 -0.05963 -2.70307 D78 -0.43825 0.00031 0.00000 0.00651 0.00708 -0.43117 D79 2.00042 -0.00125 0.00000 0.00431 0.00393 2.00435 D80 -1.13365 -0.00097 0.00000 0.01276 0.01257 -1.12108 D81 0.09016 0.00210 0.00000 0.00161 0.00168 0.09185 D82 -3.04390 0.00237 0.00000 0.01006 0.01032 -3.03358 D83 -2.21488 -0.01011 0.00000 -0.06417 -0.06440 -2.27928 D84 0.93424 -0.00983 0.00000 -0.05571 -0.05577 0.87847 D85 0.24067 -0.00751 0.00000 -0.03511 -0.03540 0.20527 D86 -2.90781 -0.00759 0.00000 -0.04242 -0.04241 -2.95022 Item Value Threshold Converged? Maximum Force 0.047814 0.000450 NO RMS Force 0.009493 0.000300 NO Maximum Displacement 0.231275 0.001800 NO RMS Displacement 0.060842 0.001200 NO Predicted change in Energy=-4.261552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.498627 -0.562453 1.014649 2 6 0 -3.392302 -0.968765 0.313306 3 6 0 -2.491162 0.092739 0.044043 4 6 0 -2.919535 1.396874 0.334930 5 6 0 -4.292461 1.640356 -0.196119 6 6 0 -5.231465 0.665980 0.511422 7 1 0 -3.172779 -1.996313 0.036114 8 1 0 -5.233239 -1.298763 1.367340 9 1 0 -2.159174 2.159519 0.122951 10 1 0 -4.656567 2.678190 -0.075642 11 1 0 -4.242998 1.405283 -1.281704 12 1 0 -5.689174 1.138626 1.406763 13 1 0 -6.028141 0.370649 -0.199016 14 1 0 -1.504452 -0.115118 -0.369397 15 6 0 -4.365636 -0.041451 3.918262 16 6 0 -3.330508 0.126269 2.855920 17 6 0 -3.257931 1.486030 2.582689 18 6 0 -4.566111 2.039855 3.119880 19 8 0 -5.287048 1.021223 3.784752 20 1 0 -2.402006 -0.440783 2.962426 21 1 0 -2.394708 2.099342 2.842646 22 8 0 -5.055009 3.157920 3.049476 23 8 0 -4.442072 -0.816521 4.860130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371469 0.000000 3 C 2.324063 1.418219 0.000000 4 C 2.606628 2.412514 1.403170 0.000000 5 C 2.522069 2.806655 2.386938 1.492052 0.000000 6 C 1.516357 2.468635 2.838364 2.431126 1.527007 7 H 2.184344 1.086683 2.197453 3.415719 3.812215 8 H 1.098270 2.146843 3.347593 3.699399 3.459463 9 H 3.698283 3.367937 2.094760 1.097593 2.218614 10 H 3.422783 3.879423 3.374590 2.197184 1.106430 11 H 3.034893 2.983932 2.559162 2.089289 1.111846 12 H 2.113014 3.303387 3.630175 2.981010 2.184439 13 H 2.164042 3.000692 3.556197 3.316876 2.150524 14 H 3.328780 2.181461 1.089832 2.187386 3.299198 15 C 2.952981 3.847466 4.305953 4.123137 4.445442 16 C 2.286726 2.769080 2.934668 2.852846 3.540163 17 C 2.862579 3.345770 2.995650 2.274837 2.969148 18 C 3.347918 4.278607 4.190161 3.298574 3.351169 19 O 3.286808 4.427308 4.761509 4.200894 4.149682 20 H 2.864342 2.877028 2.968090 3.247854 4.228636 21 H 3.853985 4.099516 3.444988 2.656605 3.611956 22 O 4.276828 5.223097 5.000127 3.876892 3.663108 23 O 3.854279 4.668918 5.275177 5.262573 5.623547 6 7 8 9 10 6 C 0.000000 7 H 3.398810 0.000000 8 H 2.143085 2.550340 0.000000 9 H 3.438101 4.278536 4.791460 0.000000 10 H 2.173509 4.905618 4.269766 2.558404 0.000000 11 H 2.176910 3.801693 3.912784 2.623785 1.801643 12 H 1.111093 4.247207 2.479979 3.892467 2.373617 13 H 1.107536 3.716300 2.423278 4.274649 2.687226 14 H 3.908526 2.546890 4.280318 2.417652 4.221929 15 C 3.585621 4.507268 2.973343 4.910919 4.840697 16 C 3.066202 3.532922 2.804812 3.602117 4.106676 17 C 2.976149 4.314975 3.624085 2.776899 3.231741 18 C 3.022297 5.267033 3.829207 3.845680 3.259910 19 O 3.293019 5.256229 3.350987 4.948546 4.248022 20 H 3.903611 3.402509 3.360998 3.857870 4.903151 21 H 3.941614 5.025575 4.667001 2.730539 3.737309 22 O 3.561267 6.260132 4.766903 4.236415 3.186731 23 O 4.661782 5.125831 3.613597 6.042293 6.051516 11 12 13 14 15 11 H 0.000000 12 H 3.064374 0.000000 13 H 2.330112 1.811964 0.000000 14 H 3.262446 4.715773 4.552885 0.000000 15 C 5.398864 3.074404 4.459341 5.155174 0.000000 16 C 4.425885 2.947581 4.082840 3.714218 1.492712 17 C 3.988786 2.722946 4.081179 3.788559 2.311702 18 C 4.458815 2.237913 3.992349 5.117882 2.238177 19 O 5.187150 2.414605 4.104007 5.732038 1.412835 20 H 4.980950 3.964857 4.878729 3.465936 2.220119 21 H 4.572544 3.719979 5.043999 4.001701 3.102338 22 O 4.742386 2.679220 4.389597 5.916749 3.386148 23 O 6.534384 4.159760 5.433226 6.039001 1.222167 16 17 18 19 20 16 C 0.000000 17 C 1.388839 0.000000 18 C 2.293077 1.518760 0.000000 19 O 2.343443 2.403814 1.414007 0.000000 20 H 1.093163 2.142293 3.295710 3.337237 0.000000 21 H 2.183784 1.090359 2.189837 3.227311 2.542958 22 O 3.493176 2.498518 1.222312 2.271552 4.471763 23 O 2.478161 3.448285 3.347049 2.290791 2.811463 21 22 23 21 H 0.000000 22 O 2.870638 0.000000 23 O 4.094410 4.410254 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917866 -0.991332 0.972253 2 6 0 -1.921169 -1.566025 0.234664 3 6 0 -2.354595 -0.745619 -0.837913 4 6 0 -1.870107 0.570420 -0.884809 5 6 0 -1.987130 1.231769 0.447537 6 6 0 -1.116970 0.442667 1.423186 7 1 0 -2.316637 -2.565783 0.392682 8 1 0 -0.428042 -1.555550 1.777193 9 1 0 -2.230207 1.133354 -1.755524 10 1 0 -1.701721 2.300693 0.458850 11 1 0 -3.058056 1.147240 0.734199 12 1 0 -0.100706 0.886295 1.493397 13 1 0 -1.600315 0.465736 2.419419 14 1 0 -3.035523 -1.140340 -1.591748 15 6 0 1.866600 -0.936601 -0.009504 16 6 0 0.575233 -0.893375 -0.756961 17 6 0 0.385071 0.426212 -1.146068 18 6 0 1.296137 1.217052 -0.223484 19 8 0 2.062649 0.335462 0.573181 20 1 0 0.384815 -1.689695 -1.481269 21 1 0 0.439484 0.753410 -2.184751 22 8 0 1.438014 2.421717 -0.072821 23 8 0 2.738798 -1.790474 0.052659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2886930 0.7677081 0.6086451 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5355430474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000382 -0.010056 0.002965 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.195949244511E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045035699 -0.004922451 -0.008321618 2 6 0.036418262 0.024398131 -0.005298117 3 6 -0.006170613 -0.018481752 0.006498092 4 6 0.014254736 0.002554131 -0.023266731 5 6 -0.007991701 -0.005325409 0.026422160 6 6 0.019193227 0.001536437 0.013481496 7 1 0.004552464 -0.007364533 0.005612960 8 1 0.003129072 -0.005333775 0.012871052 9 1 -0.000903905 0.010966420 0.012827389 10 1 0.000377885 0.007415677 0.002543993 11 1 -0.003503529 0.001196493 -0.009308988 12 1 -0.008861337 0.006299191 0.001023765 13 1 -0.006520149 -0.006262839 -0.002474197 14 1 0.007412593 -0.000601856 0.004071491 15 6 -0.004899424 -0.016566475 -0.011850486 16 6 0.008235262 -0.015685093 0.013888626 17 6 -0.012775881 0.014343389 0.002702758 18 6 0.001810837 0.014267156 -0.019472814 19 8 0.009639392 0.008444791 0.011641019 20 1 -0.003086944 -0.013884659 -0.011651073 21 1 0.007658267 0.005259655 -0.020216335 22 8 -0.003146795 -0.009095408 0.005948027 23 8 -0.009786019 0.006842778 -0.007672468 ------------------------------------------------------------------- Cartesian Forces: Max 0.045035699 RMS 0.012622877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027520042 RMS 0.006512342 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10977 0.00288 0.00470 0.00662 0.00929 Eigenvalues --- 0.01190 0.01419 0.01805 0.02029 0.02685 Eigenvalues --- 0.03259 0.03455 0.03509 0.04121 0.04491 Eigenvalues --- 0.04948 0.05101 0.05184 0.05385 0.05898 Eigenvalues --- 0.06233 0.06595 0.07058 0.07429 0.07644 Eigenvalues --- 0.08050 0.08218 0.08956 0.09366 0.10240 Eigenvalues --- 0.11167 0.11884 0.13386 0.15377 0.15990 Eigenvalues --- 0.16182 0.19144 0.21232 0.24183 0.24913 Eigenvalues --- 0.25369 0.26414 0.27654 0.28450 0.29793 Eigenvalues --- 0.31943 0.32907 0.34993 0.37073 0.37228 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37247 0.37396 0.37510 0.39794 Eigenvalues --- 0.51767 0.80212 0.816181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 R20 R5 1 0.60946 0.58306 -0.15217 -0.13696 0.13600 R1 D75 D83 D17 D16 1 -0.13205 0.12502 -0.09812 0.08893 0.08483 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15025 -0.13205 -0.02101 -0.10977 2 R2 -0.11580 -0.04510 -0.02173 0.00288 3 R3 0.04379 -0.00257 0.00177 0.00470 4 R4 -0.18887 0.58306 0.00130 0.00662 5 R5 -0.21912 0.13600 0.00385 0.00929 6 R6 0.02584 -0.00042 0.00840 0.01190 7 R7 0.01921 -0.15217 0.02011 0.01419 8 R8 0.03072 0.00148 -0.00559 0.01805 9 R9 0.02924 -0.02878 0.00799 0.02029 10 R10 0.04274 -0.00145 -0.00643 0.02685 11 R11 -0.18875 0.60946 0.03403 0.03259 12 R12 -0.02206 -0.00902 -0.00083 0.03455 13 R13 0.05643 -0.00024 0.02399 0.03509 14 R14 0.06482 -0.00006 -0.01229 0.04121 15 R15 0.06365 0.00199 0.00615 0.04491 16 R16 0.05814 0.00269 -0.00435 0.04948 17 R17 -0.04054 -0.00199 0.00711 0.05101 18 R18 -0.01891 -0.00616 -0.00260 0.05184 19 R19 -0.05613 0.00666 -0.00344 0.05385 20 R20 0.17223 -0.13696 -0.00548 0.05898 21 R21 0.03588 -0.00572 0.00333 0.06233 22 R22 -0.05810 -0.00398 -0.01005 0.06595 23 R23 0.03154 -0.01234 -0.00775 0.07058 24 R24 -0.07240 -0.00671 -0.00672 0.07429 25 R25 -0.05590 0.00650 0.00809 0.07644 26 A1 0.06984 0.03921 0.00191 0.08050 27 A2 0.06734 -0.01228 0.00393 0.08218 28 A3 -0.13890 -0.01970 0.00174 0.08956 29 A4 0.02309 0.02368 -0.01577 0.09366 30 A5 -0.03120 -0.02921 0.00352 0.10240 31 A6 -0.05396 -0.02434 -0.00842 0.11167 32 A7 0.08151 0.02040 0.00492 0.11884 33 A8 -0.02148 0.00339 -0.00200 0.13386 34 A9 -0.06230 -0.02481 -0.00424 0.15377 35 A10 -0.01127 -0.01142 -0.00013 0.15990 36 A11 -0.00779 -0.01944 0.00343 0.16182 37 A12 0.01900 0.03081 -0.01226 0.19144 38 A13 0.10376 0.04110 0.00417 0.21232 39 A14 0.05031 0.02192 0.01717 0.24183 40 A15 -0.05114 -0.02859 0.00403 0.24913 41 A16 0.03497 -0.00158 -0.00072 0.25369 42 A17 -0.12165 -0.03498 -0.00542 0.26414 43 A18 -0.06072 -0.01299 0.00090 0.27654 44 A19 0.04267 0.03524 0.00013 0.28450 45 A20 -0.02008 -0.00447 -0.00072 0.29793 46 A21 -0.00003 -0.02154 -0.01188 0.31943 47 A22 0.00957 -0.00329 -0.01317 0.32907 48 A23 -0.03030 -0.01074 0.00000 0.34993 49 A24 -0.00368 0.00365 0.01131 0.37073 50 A25 -0.01067 -0.00787 -0.00007 0.37228 51 A26 0.03004 0.00784 -0.00021 0.37229 52 A27 -0.04176 -0.00517 0.00022 0.37230 53 A28 0.00647 0.01075 0.00000 0.37230 54 A29 0.02305 -0.00694 0.00000 0.37230 55 A30 -0.00824 0.00183 0.00000 0.37230 56 A31 -0.01335 0.00780 0.00018 0.37230 57 A32 0.07940 -0.00941 0.00085 0.37247 58 A33 -0.07268 -0.00139 0.00131 0.37396 59 A34 -0.09704 -0.03457 0.00812 0.37510 60 A35 -0.01654 -0.03490 0.00775 0.39794 61 A36 -0.07661 -0.01094 0.03336 0.51767 62 A37 -0.01688 0.01257 -0.00169 0.80212 63 A38 0.07809 0.01560 -0.01755 0.81618 64 A39 0.08153 0.03209 0.000001000.00000 65 A40 -0.01775 -0.03530 0.000001000.00000 66 A41 -0.00807 -0.01179 0.000001000.00000 67 A42 -0.10869 -0.04838 0.000001000.00000 68 A43 0.02233 0.02752 0.000001000.00000 69 A44 0.07329 0.02341 0.000001000.00000 70 A45 0.02832 0.03043 0.000001000.00000 71 A46 -0.03671 -0.00814 0.000001000.00000 72 A47 0.10626 0.01469 0.000001000.00000 73 A48 -0.06988 -0.00689 0.000001000.00000 74 A49 0.11922 -0.02223 0.000001000.00000 75 D1 -0.12319 -0.06491 0.000001000.00000 76 D2 -0.16429 -0.08325 0.000001000.00000 77 D3 0.10986 0.01605 0.000001000.00000 78 D4 0.06876 -0.00229 0.000001000.00000 79 D5 -0.02560 -0.03074 0.000001000.00000 80 D6 -0.06670 -0.04908 0.000001000.00000 81 D7 0.18097 0.05886 0.000001000.00000 82 D8 0.15993 0.04523 0.000001000.00000 83 D9 0.17445 0.04129 0.000001000.00000 84 D10 -0.04292 0.00212 0.000001000.00000 85 D11 -0.06396 -0.01152 0.000001000.00000 86 D12 -0.04944 -0.01546 0.000001000.00000 87 D13 0.02445 0.03401 0.000001000.00000 88 D14 0.00341 0.02038 0.000001000.00000 89 D15 0.01793 0.01643 0.000001000.00000 90 D16 -0.06901 0.08483 0.000001000.00000 91 D17 -0.02384 0.08893 0.000001000.00000 92 D18 -0.07292 0.07714 0.000001000.00000 93 D19 -0.08317 0.05802 0.000001000.00000 94 D20 -0.03800 0.06211 0.000001000.00000 95 D21 -0.08708 0.05033 0.000001000.00000 96 D22 -0.07027 0.05580 0.000001000.00000 97 D23 -0.02510 0.05990 0.000001000.00000 98 D24 -0.07418 0.04812 0.000001000.00000 99 D25 -0.02382 0.00434 0.000001000.00000 100 D26 -0.03903 -0.00784 0.000001000.00000 101 D27 0.01439 0.02094 0.000001000.00000 102 D28 -0.00082 0.00875 0.000001000.00000 103 D29 0.18088 0.06515 0.000001000.00000 104 D30 -0.01806 0.00674 0.000001000.00000 105 D31 0.06023 0.02842 0.000001000.00000 106 D32 0.19647 0.07772 0.000001000.00000 107 D33 -0.00248 0.01931 0.000001000.00000 108 D34 0.07582 0.04100 0.000001000.00000 109 D35 -0.12110 -0.05035 0.000001000.00000 110 D36 -0.09032 -0.03128 0.000001000.00000 111 D37 -0.10670 -0.04420 0.000001000.00000 112 D38 0.09590 0.02344 0.000001000.00000 113 D39 0.12668 0.04251 0.000001000.00000 114 D40 0.11030 0.02959 0.000001000.00000 115 D41 -0.04183 -0.01617 0.000001000.00000 116 D42 -0.01105 0.00290 0.000001000.00000 117 D43 -0.02744 -0.01002 0.000001000.00000 118 D44 -0.03639 0.05850 0.000001000.00000 119 D45 -0.04830 0.05367 0.000001000.00000 120 D46 0.00258 0.05812 0.000001000.00000 121 D47 0.00569 0.07776 0.000001000.00000 122 D48 -0.00622 0.07293 0.000001000.00000 123 D49 0.04466 0.07738 0.000001000.00000 124 D50 -0.03801 0.05406 0.000001000.00000 125 D51 -0.04991 0.04922 0.000001000.00000 126 D52 0.00096 0.05368 0.000001000.00000 127 D53 0.00555 0.00038 0.000001000.00000 128 D54 0.04067 0.01224 0.000001000.00000 129 D55 0.04906 0.01660 0.000001000.00000 130 D56 -0.00436 -0.01566 0.000001000.00000 131 D57 0.03076 -0.00380 0.000001000.00000 132 D58 0.03915 0.00055 0.000001000.00000 133 D59 0.01338 -0.01128 0.000001000.00000 134 D60 0.04851 0.00058 0.000001000.00000 135 D61 0.05689 0.00494 0.000001000.00000 136 D62 -0.10104 0.01520 0.000001000.00000 137 D63 -0.15739 -0.03119 0.000001000.00000 138 D64 0.02253 0.04530 0.000001000.00000 139 D65 -0.03076 0.04347 0.000001000.00000 140 D66 -0.08711 -0.00293 0.000001000.00000 141 D67 0.09281 0.07357 0.000001000.00000 142 D68 0.13524 0.02780 0.000001000.00000 143 D69 0.08670 0.00244 0.000001000.00000 144 D70 -0.05066 0.00139 0.000001000.00000 145 D71 -0.05861 -0.01594 0.000001000.00000 146 D72 0.07122 0.07883 0.000001000.00000 147 D73 0.06333 0.04758 0.000001000.00000 148 D74 0.05539 0.03025 0.000001000.00000 149 D75 0.18522 0.12502 0.000001000.00000 150 D76 -0.11691 -0.02148 0.000001000.00000 151 D77 -0.12486 -0.03881 0.000001000.00000 152 D78 0.00497 0.05596 0.000001000.00000 153 D79 0.02522 -0.04860 0.000001000.00000 154 D80 0.05186 -0.02260 0.000001000.00000 155 D81 0.03561 -0.01830 0.000001000.00000 156 D82 0.06224 0.00770 0.000001000.00000 157 D83 -0.10529 -0.09812 0.000001000.00000 158 D84 -0.07866 -0.07212 0.000001000.00000 159 D85 -0.11308 -0.00178 0.000001000.00000 160 D86 -0.13415 -0.02390 0.000001000.00000 RFO step: Lambda0=3.885037713D-03 Lambda=-5.20152687D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.06552235 RMS(Int)= 0.00278667 Iteration 2 RMS(Cart)= 0.00297329 RMS(Int)= 0.00143401 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00143400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59170 0.02694 0.00000 0.03411 0.03499 2.62669 R2 2.86550 -0.00343 0.00000 -0.01971 -0.01972 2.84578 R3 2.07543 0.00562 0.00000 0.00837 0.00837 2.08380 R4 4.32129 -0.01815 0.00000 0.00147 0.00153 4.32281 R5 2.68005 -0.00694 0.00000 0.01092 0.01129 2.69133 R6 2.05353 0.00645 0.00000 0.02056 0.02056 2.07409 R7 2.65161 0.01089 0.00000 0.00375 0.00336 2.65496 R8 2.05948 0.00528 0.00000 0.01597 0.01597 2.07546 R9 2.81957 0.00676 0.00000 0.00372 0.00461 2.82418 R10 2.07415 0.00452 0.00000 0.00522 0.00522 2.07937 R11 4.29882 -0.01817 0.00000 -0.00408 -0.00518 4.29364 R12 2.88563 0.00483 0.00000 0.01354 0.01424 2.89986 R13 2.09085 0.00711 0.00000 0.01422 0.01422 2.10507 R14 2.10109 0.00868 0.00000 0.01950 0.01950 2.12059 R15 2.09966 0.00715 0.00000 0.01417 0.01417 2.11383 R16 2.09294 0.00795 0.00000 0.02053 0.02053 2.11347 R17 2.82082 -0.00173 0.00000 -0.00139 -0.00144 2.81938 R18 2.66987 0.00064 0.00000 0.01203 0.01169 2.68156 R19 2.30956 -0.00964 0.00000 0.00032 0.00032 2.30989 R20 2.62453 0.02752 0.00000 0.01998 0.01986 2.64439 R21 2.06578 0.00345 0.00000 -0.00234 -0.00234 2.06344 R22 2.87004 -0.00313 0.00000 -0.01813 -0.01795 2.85209 R23 2.06048 0.00420 0.00000 0.00258 0.00258 2.06306 R24 2.67209 -0.00089 0.00000 0.00434 0.00380 2.67589 R25 2.30984 -0.00740 0.00000 0.00540 0.00540 2.31524 A1 2.04896 0.00394 0.00000 0.03281 0.02703 2.07600 A2 2.10037 0.00487 0.00000 0.02039 0.01381 2.11418 A3 1.65984 -0.01317 0.00000 -0.10688 -0.10517 1.55467 A4 1.90333 0.00159 0.00000 0.05434 0.05296 1.95629 A5 1.84429 0.00071 0.00000 -0.01739 -0.01672 1.82757 A6 1.85983 -0.00181 0.00000 -0.02827 -0.02850 1.83133 A7 1.96916 0.00427 0.00000 0.04663 0.04653 2.01569 A8 2.18162 -0.00291 0.00000 -0.04235 -0.04250 2.13911 A9 2.13053 -0.00137 0.00000 -0.00586 -0.00588 2.12464 A10 2.05139 -0.00038 0.00000 0.00007 -0.00177 2.04962 A11 2.09966 0.00121 0.00000 0.01268 0.01299 2.11265 A12 2.13212 -0.00083 0.00000 -0.01296 -0.01257 2.11956 A13 1.93778 0.00627 0.00000 0.04736 0.04276 1.98053 A14 1.97606 0.00207 0.00000 0.05020 0.04671 2.02277 A15 1.86156 -0.00299 0.00000 -0.05337 -0.05257 1.80898 A16 2.04352 0.00400 0.00000 0.02728 0.02239 2.06591 A17 1.78074 -0.00859 0.00000 -0.05395 -0.05222 1.72853 A18 1.84071 -0.00363 0.00000 -0.04789 -0.04701 1.79370 A19 1.87213 0.00521 0.00000 0.04445 0.04441 1.91654 A20 2.00107 -0.00164 0.00000 -0.01497 -0.01576 1.98531 A21 1.84634 -0.00122 0.00000 -0.01119 -0.01080 1.83555 A22 1.92380 -0.00004 0.00000 0.00451 0.00498 1.92878 A23 1.92288 -0.00269 0.00000 -0.01757 -0.01798 1.90490 A24 1.89576 0.00021 0.00000 -0.00648 -0.00670 1.88906 A25 1.95359 0.00001 0.00000 0.01101 0.00938 1.96297 A26 1.85072 0.00236 0.00000 0.03029 0.03105 1.88177 A27 1.92250 -0.00165 0.00000 -0.01066 -0.01051 1.91199 A28 1.93399 -0.00035 0.00000 -0.01273 -0.01275 1.92124 A29 1.89153 0.00157 0.00000 0.01470 0.01526 1.90680 A30 1.91135 -0.00205 0.00000 -0.03419 -0.03431 1.87704 A31 1.87600 -0.00273 0.00000 0.00361 0.00249 1.87849 A32 2.29573 0.01153 0.00000 0.04800 0.04838 2.34411 A33 2.10486 -0.00910 0.00000 -0.05325 -0.05245 2.05241 A34 1.75684 -0.00646 0.00000 -0.07697 -0.07673 1.68011 A35 1.73469 -0.00076 0.00000 0.01418 0.01451 1.74920 A36 1.93489 -0.00532 0.00000 -0.07756 -0.07627 1.85862 A37 1.86111 -0.00104 0.00000 0.01071 0.00892 1.87003 A38 2.05034 0.00541 0.00000 0.05504 0.04866 2.09900 A39 2.07447 0.00508 0.00000 0.04443 0.04221 2.11668 A40 1.73533 -0.00102 0.00000 -0.00069 -0.00147 1.73386 A41 2.08509 0.00220 0.00000 0.00509 0.00575 2.09083 A42 1.71111 -0.00908 0.00000 -0.10690 -0.10469 1.60642 A43 1.81566 -0.00055 0.00000 0.01669 0.01627 1.83193 A44 2.14740 0.00557 0.00000 0.04791 0.04514 2.19254 A45 1.97412 0.00268 0.00000 0.03064 0.02662 2.00074 A46 1.92067 -0.00303 0.00000 -0.00614 -0.00664 1.91403 A47 2.28856 0.01134 0.00000 0.04646 0.04671 2.33527 A48 2.07385 -0.00830 0.00000 -0.04026 -0.04002 2.03383 A49 1.82737 0.01183 0.00000 0.02473 0.02349 1.85085 D1 0.84886 -0.01019 0.00000 -0.11643 -0.11790 0.73095 D2 -2.35779 -0.01047 0.00000 -0.14358 -0.14431 -2.50210 D3 -3.04607 0.00495 0.00000 0.05596 0.05473 -2.99134 D4 0.03046 0.00466 0.00000 0.02880 0.02833 0.05879 D5 -1.08133 -0.00442 0.00000 -0.04296 -0.04370 -1.12503 D6 1.99521 -0.00470 0.00000 -0.07012 -0.07010 1.92511 D7 -0.51728 0.01091 0.00000 0.08072 0.08142 -0.43586 D8 -2.62820 0.00982 0.00000 0.07048 0.07098 -2.55722 D9 1.58844 0.01177 0.00000 0.09935 0.09978 1.68822 D10 -2.98427 -0.00384 0.00000 -0.06083 -0.06174 -3.04601 D11 1.18800 -0.00493 0.00000 -0.07106 -0.07218 1.11582 D12 -0.87854 -0.00298 0.00000 -0.04220 -0.04338 -0.92192 D13 1.30559 -0.00285 0.00000 -0.04456 -0.04415 1.26144 D14 -0.80533 -0.00393 0.00000 -0.05479 -0.05459 -0.85992 D15 -2.87187 -0.00199 0.00000 -0.02593 -0.02580 -2.89766 D16 -2.67359 -0.00449 0.00000 0.00516 0.00286 -2.67074 D17 1.70634 -0.00165 0.00000 0.00881 0.00838 1.71472 D18 -0.49124 -0.00461 0.00000 -0.01443 -0.01280 -0.50404 D19 1.50958 -0.00393 0.00000 0.01494 0.01284 1.52241 D20 -0.39368 -0.00109 0.00000 0.01858 0.01837 -0.37531 D21 -2.59126 -0.00405 0.00000 -0.00466 -0.00282 -2.59407 D22 -0.51362 -0.00524 0.00000 -0.02592 -0.02670 -0.54032 D23 -2.41688 -0.00240 0.00000 -0.02228 -0.02117 -2.43805 D24 1.66873 -0.00536 0.00000 -0.04552 -0.04235 1.62638 D25 -0.15910 0.00153 0.00000 0.04323 0.04290 -0.11621 D26 2.97779 0.00077 0.00000 -0.00696 -0.00753 2.97026 D27 3.04537 0.00187 0.00000 0.07112 0.07064 3.11602 D28 -0.10091 0.00112 0.00000 0.02093 0.02021 -0.08070 D29 -0.82631 0.01117 0.00000 0.07013 0.07159 -0.75471 D30 3.11668 -0.00265 0.00000 -0.06294 -0.06444 3.05224 D31 1.10001 0.00248 0.00000 0.00124 0.00161 1.10163 D32 2.32007 0.01194 0.00000 0.12124 0.12217 2.44224 D33 -0.02012 -0.00189 0.00000 -0.01183 -0.01387 -0.03399 D34 -2.03679 0.00325 0.00000 0.05235 0.05219 -1.98461 D35 1.08554 -0.00822 0.00000 -0.09418 -0.09586 0.98969 D36 -3.05525 -0.00548 0.00000 -0.06519 -0.06656 -3.12180 D37 -0.96681 -0.00702 0.00000 -0.08976 -0.09093 -1.05774 D38 -2.89129 0.00530 0.00000 0.05660 0.05635 -2.83494 D39 -0.74889 0.00804 0.00000 0.08560 0.08565 -0.66324 D40 1.33954 0.00649 0.00000 0.06102 0.06128 1.40082 D41 -0.89234 -0.00291 0.00000 -0.02449 -0.02459 -0.91693 D42 1.25006 -0.00017 0.00000 0.00451 0.00470 1.25476 D43 -2.94469 -0.00172 0.00000 -0.02006 -0.01967 -2.96436 D44 -0.30951 -0.00483 0.00000 -0.01758 -0.01793 -0.32744 D45 -2.26585 -0.00436 0.00000 -0.03954 -0.03923 -2.30509 D46 1.88195 -0.00202 0.00000 0.00015 0.00056 1.88251 D47 1.72435 -0.00280 0.00000 -0.00932 -0.01007 1.71428 D48 -0.23199 -0.00233 0.00000 -0.03128 -0.03137 -0.26337 D49 -2.36738 0.00002 0.00000 0.00841 0.00842 -2.35895 D50 -2.41525 -0.00388 0.00000 -0.02453 -0.02501 -2.44026 D51 1.91160 -0.00341 0.00000 -0.04648 -0.04632 1.86528 D52 -0.22379 -0.00107 0.00000 -0.00680 -0.00652 -0.23031 D53 -0.42813 0.00209 0.00000 0.03293 0.03285 -0.39528 D54 1.63383 0.00483 0.00000 0.06972 0.06961 1.70344 D55 -2.55175 0.00309 0.00000 0.02929 0.02944 -2.52231 D56 -2.61767 0.00066 0.00000 0.01872 0.01829 -2.59938 D57 -0.55571 0.00339 0.00000 0.05551 0.05505 -0.50067 D58 1.54189 0.00165 0.00000 0.01508 0.01489 1.55677 D59 1.57360 0.00213 0.00000 0.03506 0.03475 1.60835 D60 -2.64763 0.00486 0.00000 0.07185 0.07150 -2.57613 D61 -0.55003 0.00312 0.00000 0.03142 0.03134 -0.51869 D62 -1.31376 -0.00694 0.00000 -0.08934 -0.08888 -1.40264 D63 0.48861 -0.01031 0.00000 -0.09830 -0.09793 0.39068 D64 2.86774 0.00145 0.00000 0.03316 0.03631 2.90404 D65 1.95383 -0.00313 0.00000 -0.06895 -0.06916 1.88466 D66 -2.52699 -0.00650 0.00000 -0.07790 -0.07822 -2.60521 D67 -0.14786 0.00526 0.00000 0.05355 0.05602 -0.09184 D68 -0.41193 0.00711 0.00000 0.08428 0.08503 -0.32690 D69 2.62017 0.00552 0.00000 0.07471 0.07703 2.69719 D70 -0.67777 -0.00562 0.00000 -0.02963 -0.02952 -0.70729 D71 1.48196 -0.00383 0.00000 -0.01823 -0.01774 1.46422 D72 -2.52933 0.00442 0.00000 0.08680 0.08822 -2.44110 D73 -2.49617 0.00183 0.00000 0.04531 0.04558 -2.45059 D74 -0.33644 0.00362 0.00000 0.05671 0.05737 -0.27908 D75 1.93546 0.01188 0.00000 0.16174 0.16333 2.09878 D76 1.42039 -0.01023 0.00000 -0.09353 -0.09344 1.32694 D77 -2.70307 -0.00845 0.00000 -0.08212 -0.08165 -2.78473 D78 -0.43117 -0.00019 0.00000 0.02291 0.02430 -0.40687 D79 2.00435 0.00070 0.00000 0.00527 0.00478 2.00913 D80 -1.12108 0.00026 0.00000 0.00139 0.00074 -1.12034 D81 0.09185 0.00132 0.00000 -0.00774 -0.00752 0.08433 D82 -3.03358 0.00088 0.00000 -0.01162 -0.01156 -3.04514 D83 -2.27928 -0.00785 0.00000 -0.11135 -0.11117 -2.39045 D84 0.87847 -0.00829 0.00000 -0.11523 -0.11521 0.76326 D85 0.20527 -0.00608 0.00000 -0.04865 -0.04928 0.15599 D86 -2.95022 -0.00551 0.00000 -0.04444 -0.04516 -2.99538 Item Value Threshold Converged? Maximum Force 0.027520 0.000450 NO RMS Force 0.006512 0.000300 NO Maximum Displacement 0.338868 0.001800 NO RMS Displacement 0.065659 0.001200 NO Predicted change in Energy=-3.266578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.540022 -0.579764 1.014728 2 6 0 -3.361289 -0.961390 0.384644 3 6 0 -2.461438 0.097988 0.074302 4 6 0 -2.906500 1.411711 0.297735 5 6 0 -4.310959 1.649510 -0.154432 6 6 0 -5.254937 0.656342 0.536465 7 1 0 -3.095538 -2.012764 0.215435 8 1 0 -5.237286 -1.330338 1.422657 9 1 0 -2.162687 2.205668 0.132952 10 1 0 -4.661792 2.695089 0.002316 11 1 0 -4.303194 1.443367 -1.257476 12 1 0 -5.736619 1.138025 1.423715 13 1 0 -6.069177 0.366670 -0.173409 14 1 0 -1.441242 -0.109581 -0.275473 15 6 0 -4.383284 -0.073665 3.829462 16 6 0 -3.309480 0.119499 2.811840 17 6 0 -3.236578 1.491104 2.544325 18 6 0 -4.520111 2.064068 3.093983 19 8 0 -5.249062 1.048425 3.758970 20 1 0 -2.412138 -0.502270 2.833874 21 1 0 -2.357421 2.121629 2.690536 22 8 0 -5.031660 3.177026 3.067779 23 8 0 -4.570689 -0.877662 4.730893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389984 0.000000 3 C 2.379970 1.424193 0.000000 4 C 2.673658 2.417849 1.404946 0.000000 5 C 2.527660 2.830066 2.424927 1.494492 0.000000 6 C 1.505921 2.495197 2.886000 2.478454 1.534541 7 H 2.186067 1.097562 2.208455 3.430676 3.876377 8 H 1.102699 2.175537 3.400516 3.770523 3.496396 9 H 3.766680 3.395622 2.129556 1.100354 2.237627 10 H 3.429938 3.899657 3.404655 2.194398 1.113953 11 H 3.051567 3.060490 2.641164 2.090559 1.122168 12 H 2.133053 3.336076 3.691802 3.058154 2.187389 13 H 2.155395 3.067218 3.626201 3.364018 2.176550 14 H 3.389414 2.201798 1.098284 2.188579 3.368134 15 C 2.864162 3.701257 4.221869 4.106133 4.341194 16 C 2.287534 2.657496 2.865964 2.855334 3.484632 17 C 2.885676 3.270245 2.939835 2.272097 2.909068 18 C 3.363561 4.223362 4.149949 3.293678 3.281433 19 O 3.268730 4.357651 4.717092 4.195202 4.068913 20 H 2.800569 2.666535 2.824531 3.215544 4.143145 21 H 3.856112 3.978681 3.309173 2.555576 3.483253 22 O 4.309315 5.207287 5.004740 3.912261 3.638043 23 O 3.728212 4.512155 5.204294 5.259624 5.506401 6 7 8 9 10 6 C 0.000000 7 H 3.448216 0.000000 8 H 2.175441 2.551504 0.000000 9 H 3.482132 4.321132 4.860024 0.000000 10 H 2.189436 4.966131 4.307276 2.549926 0.000000 11 H 2.177946 3.946231 3.968511 2.663862 1.811760 12 H 1.118592 4.285174 2.518363 3.947014 2.366448 13 H 1.118400 3.828242 2.473724 4.328561 2.726381 14 H 3.973683 2.569006 4.334033 2.459201 4.279636 15 C 3.483750 4.298789 2.846270 4.877560 4.731871 16 C 3.041436 3.366546 2.783575 3.583808 4.044235 17 C 2.966834 4.209597 3.636139 2.734697 3.153193 18 C 3.010408 5.189991 3.850930 3.787506 3.158586 19 O 3.246275 5.154142 3.334218 4.900299 4.143530 20 H 3.834316 3.099169 3.264765 3.832771 4.827191 21 H 3.896498 4.874848 4.670890 2.566364 3.586852 22 O 3.579281 6.230438 4.802608 4.217553 3.125080 23 O 4.518251 4.884044 3.404951 6.037091 5.927250 11 12 13 14 15 11 H 0.000000 12 H 3.055605 0.000000 13 H 2.335203 1.804547 0.000000 14 H 3.400992 4.784770 4.653495 0.000000 15 C 5.308929 3.014519 4.365674 5.050484 0.000000 16 C 4.393111 2.975784 4.072927 3.615839 1.491952 17 C 3.948878 2.762361 4.083388 3.706303 2.327018 18 C 4.400853 2.264341 3.994573 5.055435 2.264851 19 O 5.120095 2.387291 4.074431 5.667204 1.419022 20 H 4.909251 3.966270 4.813808 3.280988 2.249515 21 H 4.453411 3.740494 5.005917 3.822943 3.196966 22 O 4.716361 2.712460 4.413598 5.905101 3.401109 23 O 6.428008 4.044727 5.276932 5.953746 1.222339 16 17 18 19 20 16 C 0.000000 17 C 1.399350 0.000000 18 C 2.307939 1.509261 0.000000 19 O 2.349880 2.391949 1.416019 0.000000 20 H 1.091927 2.176483 3.331261 3.362826 0.000000 21 H 2.220283 1.091722 2.200753 3.264186 2.628381 22 O 3.518505 2.517669 1.225171 2.248544 4.522591 23 O 2.503546 3.488837 3.366869 2.261556 2.898093 21 22 23 21 H 0.000000 22 O 2.899609 0.000000 23 O 4.249396 4.406692 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878942 -1.026574 0.996064 2 6 0 -1.859803 -1.565472 0.171711 3 6 0 -2.351065 -0.697288 -0.844774 4 6 0 -1.912025 0.637138 -0.824170 5 6 0 -1.902632 1.239751 0.543411 6 6 0 -1.031501 0.391446 1.479533 7 1 0 -2.174818 -2.614858 0.236491 8 1 0 -0.334067 -1.655095 1.719954 9 1 0 -2.236610 1.262944 -1.669030 10 1 0 -1.574271 2.304038 0.562462 11 1 0 -2.968534 1.194847 0.891402 12 1 0 -0.008783 0.837121 1.561199 13 1 0 -1.482002 0.391391 2.503187 14 1 0 -3.005362 -1.072866 -1.642937 15 6 0 1.786476 -0.970099 -0.050732 16 6 0 0.509152 -0.876390 -0.815965 17 6 0 0.329490 0.469184 -1.155569 18 6 0 1.278889 1.227192 -0.260060 19 8 0 2.059085 0.313507 0.489328 20 1 0 0.216231 -1.677203 -1.498022 21 1 0 0.248420 0.863531 -2.170348 22 8 0 1.486372 2.417734 -0.058557 23 8 0 2.643487 -1.832138 0.077848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641979 0.7905428 0.6217036 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.3994207473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.012229 -0.010035 0.006376 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.998242909549E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010785145 -0.007568540 -0.021266735 2 6 0.010613788 0.022699833 0.002137028 3 6 -0.012895165 -0.003923988 0.008469394 4 6 0.007835054 -0.012491231 -0.023941356 5 6 -0.004222856 -0.008652018 0.016990169 6 6 0.016212024 0.003805122 0.008562526 7 1 0.003033712 0.000837793 0.005378360 8 1 0.004796187 -0.001010145 0.006499268 9 1 -0.003622876 0.005630421 0.008654500 10 1 0.001007053 0.001937533 0.002523979 11 1 -0.003308677 0.002352940 -0.003070839 12 1 -0.004912095 0.002602742 -0.000492762 13 1 -0.000345684 -0.003022589 -0.000701452 14 1 0.000191726 -0.000791981 0.005346257 15 6 -0.006699928 -0.002409285 -0.007183019 16 6 0.004829532 0.004330943 0.015984554 17 6 -0.009014448 -0.001218938 0.013356973 18 6 -0.005479477 0.010303953 -0.011153707 19 8 0.012217184 0.002776439 0.006350811 20 1 -0.004131802 -0.009162046 -0.007842775 21 1 0.004058916 0.000842681 -0.016701691 22 8 0.004271461 -0.011885515 0.002329431 23 8 -0.003648485 0.004015878 -0.010228916 ------------------------------------------------------------------- Cartesian Forces: Max 0.023941356 RMS 0.008716960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014526679 RMS 0.003862586 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11188 0.00438 0.00511 0.00645 0.00900 Eigenvalues --- 0.01178 0.01608 0.01781 0.02024 0.02627 Eigenvalues --- 0.03127 0.03492 0.03619 0.03830 0.04130 Eigenvalues --- 0.04777 0.04998 0.05208 0.05785 0.06001 Eigenvalues --- 0.06507 0.07048 0.07196 0.07619 0.07962 Eigenvalues --- 0.08240 0.08345 0.09282 0.09390 0.10414 Eigenvalues --- 0.11697 0.11882 0.13701 0.15082 0.15949 Eigenvalues --- 0.16161 0.19445 0.21388 0.24210 0.24914 Eigenvalues --- 0.25486 0.26528 0.27777 0.28490 0.29851 Eigenvalues --- 0.32185 0.32875 0.35062 0.37112 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.37262 0.37458 0.37554 0.39888 Eigenvalues --- 0.52849 0.80221 0.816791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 R20 D75 1 0.60031 0.57564 -0.16024 -0.13885 0.13871 R1 R5 D83 D72 D2 1 -0.13578 0.12858 -0.10505 0.09141 -0.09010 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14514 -0.13578 -0.00062 -0.11188 2 R2 -0.09163 -0.04977 -0.00542 0.00438 3 R3 0.03173 -0.00357 -0.00885 0.00511 4 R4 -0.21320 0.57564 -0.00156 0.00645 5 R5 -0.15371 0.12858 0.00351 0.00900 6 R6 0.02675 -0.00180 0.00579 0.01178 7 R7 0.02997 -0.16024 0.00942 0.01608 8 R8 0.02745 -0.00031 -0.00335 0.01781 9 R9 0.03232 -0.03001 0.00535 0.02024 10 R10 0.02945 -0.00219 -0.00494 0.02627 11 R11 -0.22643 0.60031 0.00362 0.03127 12 R12 -0.00484 -0.01518 0.00714 0.03492 13 R13 0.04265 -0.00015 -0.02659 0.03619 14 R14 0.05062 0.00034 0.00309 0.03830 15 R15 0.04715 0.00270 0.01477 0.04130 16 R16 0.04697 0.00245 0.00021 0.04777 17 R17 -0.02521 -0.00655 0.00023 0.04998 18 R18 -0.00299 -0.00919 -0.00647 0.05208 19 R19 -0.03499 0.00397 0.00138 0.05785 20 R20 0.14327 -0.13885 -0.00879 0.06001 21 R21 0.02128 -0.00531 -0.00459 0.06507 22 R22 -0.04825 -0.00801 -0.00277 0.07048 23 R23 0.02108 -0.01195 -0.00254 0.07196 24 R24 -0.04475 -0.00989 -0.00524 0.07619 25 R25 -0.03224 0.00262 0.00189 0.07962 26 A1 0.04264 0.03338 0.00224 0.08240 27 A2 0.03050 -0.01641 -0.00056 0.08345 28 A3 -0.13471 -0.02100 -0.00014 0.09282 29 A4 0.04332 0.02358 -0.00680 0.09390 30 A5 -0.02627 -0.02660 0.00196 0.10414 31 A6 -0.05003 -0.02771 0.00396 0.11697 32 A7 0.08014 0.02202 -0.00057 0.11882 33 A8 -0.03900 0.00275 0.00104 0.13701 34 A9 -0.04405 -0.02618 -0.00088 0.15082 35 A10 -0.01866 -0.01166 0.00002 0.15949 36 A11 0.00622 -0.02007 0.00300 0.16161 37 A12 0.01074 0.03117 -0.00378 0.19445 38 A13 0.07752 0.03766 0.00157 0.21388 39 A14 0.05108 0.02256 0.00446 0.24210 40 A15 -0.05742 -0.03058 0.00106 0.24914 41 A16 0.01623 -0.00734 -0.00266 0.25486 42 A17 -0.10039 -0.03147 -0.00233 0.26528 43 A18 -0.05878 -0.01739 0.00026 0.27777 44 A19 0.05466 0.03562 -0.00125 0.28490 45 A20 -0.02678 -0.00537 0.00150 0.29851 46 A21 -0.00297 -0.02013 -0.01720 0.32185 47 A22 0.00991 -0.00240 -0.00803 0.32875 48 A23 -0.03246 -0.01288 -0.00061 0.35062 49 A24 -0.00547 0.00312 0.00145 0.37112 50 A25 -0.01242 -0.00956 -0.00022 0.37229 51 A26 0.04072 0.00921 0.00005 0.37229 52 A27 -0.03115 -0.00501 0.00010 0.37230 53 A28 -0.00132 0.01254 0.00000 0.37230 54 A29 0.02698 -0.00782 0.00000 0.37230 55 A30 -0.02383 0.00127 0.00009 0.37230 56 A31 -0.00605 0.00759 -0.00113 0.37238 57 A32 0.07311 -0.00906 -0.00150 0.37262 58 A33 -0.07193 -0.00163 0.00380 0.37458 59 A34 -0.09436 -0.03453 -0.00600 0.37554 60 A35 0.00908 -0.03729 0.00050 0.39888 61 A36 -0.09458 -0.01587 -0.00989 0.52849 62 A37 -0.01628 0.01096 0.00160 0.80221 63 A38 0.06353 0.01234 -0.01542 0.81679 64 A39 0.06813 0.03164 0.000001000.00000 65 A40 -0.00746 -0.03819 0.000001000.00000 66 A41 -0.00675 -0.01274 0.000001000.00000 67 A42 -0.11259 -0.04930 0.000001000.00000 68 A43 0.02217 0.02914 0.000001000.00000 69 A44 0.05916 0.01957 0.000001000.00000 70 A45 0.02204 0.02661 0.000001000.00000 71 A46 -0.02771 -0.00952 0.000001000.00000 72 A47 0.09122 0.01523 0.000001000.00000 73 A48 -0.06367 -0.00597 0.000001000.00000 74 A49 0.09082 -0.02150 0.000001000.00000 75 D1 -0.12347 -0.07145 0.000001000.00000 76 D2 -0.16091 -0.09010 0.000001000.00000 77 D3 0.11593 0.01495 0.000001000.00000 78 D4 0.07849 -0.00370 0.000001000.00000 79 D5 -0.02241 -0.03365 0.000001000.00000 80 D6 -0.05985 -0.05231 0.000001000.00000 81 D7 0.15544 0.06610 0.000001000.00000 82 D8 0.13714 0.05013 0.000001000.00000 83 D9 0.15950 0.04617 0.000001000.00000 84 D10 -0.05954 0.00014 0.000001000.00000 85 D11 -0.07784 -0.01582 0.000001000.00000 86 D12 -0.05548 -0.01979 0.000001000.00000 87 D13 -0.00621 0.03655 0.000001000.00000 88 D14 -0.02452 0.02058 0.000001000.00000 89 D15 -0.00216 0.01662 0.000001000.00000 90 D16 -0.07727 0.08080 0.000001000.00000 91 D17 -0.04061 0.08396 0.000001000.00000 92 D18 -0.08002 0.07410 0.000001000.00000 93 D19 -0.07876 0.05567 0.000001000.00000 94 D20 -0.04210 0.05883 0.000001000.00000 95 D21 -0.08150 0.04897 0.000001000.00000 96 D22 -0.09380 0.05314 0.000001000.00000 97 D23 -0.05714 0.05630 0.000001000.00000 98 D24 -0.09655 0.04644 0.000001000.00000 99 D25 -0.01824 0.00315 0.000001000.00000 100 D26 -0.05244 -0.00728 0.000001000.00000 101 D27 0.01865 0.02000 0.000001000.00000 102 D28 -0.01555 0.00957 0.000001000.00000 103 D29 0.17211 0.07254 0.000001000.00000 104 D30 -0.02733 0.00493 0.000001000.00000 105 D31 0.05560 0.03451 0.000001000.00000 106 D32 0.20661 0.08473 0.000001000.00000 107 D33 0.00717 0.01712 0.000001000.00000 108 D34 0.09010 0.04670 0.000001000.00000 109 D35 -0.12848 -0.05862 0.000001000.00000 110 D36 -0.09252 -0.03795 0.000001000.00000 111 D37 -0.11569 -0.05006 0.000001000.00000 112 D38 0.09137 0.02361 0.000001000.00000 113 D39 0.12732 0.04428 0.000001000.00000 114 D40 0.10416 0.03218 0.000001000.00000 115 D41 -0.03629 -0.01970 0.000001000.00000 116 D42 -0.00034 0.00097 0.000001000.00000 117 D43 -0.02351 -0.01114 0.000001000.00000 118 D44 -0.06153 0.05546 0.000001000.00000 119 D45 -0.08071 0.05161 0.000001000.00000 120 D46 -0.02807 0.05778 0.000001000.00000 121 D47 -0.03122 0.07548 0.000001000.00000 122 D48 -0.05040 0.07164 0.000001000.00000 123 D49 0.00224 0.07780 0.000001000.00000 124 D50 -0.06986 0.05033 0.000001000.00000 125 D51 -0.08904 0.04649 0.000001000.00000 126 D52 -0.03640 0.05265 0.000001000.00000 127 D53 0.01364 0.00158 0.000001000.00000 128 D54 0.05618 0.01560 0.000001000.00000 129 D55 0.04256 0.01984 0.000001000.00000 130 D56 0.00118 -0.01573 0.000001000.00000 131 D57 0.04372 -0.00170 0.000001000.00000 132 D58 0.03009 0.00254 0.000001000.00000 133 D59 0.02200 -0.01013 0.000001000.00000 134 D60 0.06454 0.00389 0.000001000.00000 135 D61 0.05092 0.00813 0.000001000.00000 136 D62 -0.13281 0.01117 0.000001000.00000 137 D63 -0.15833 -0.03822 0.000001000.00000 138 D64 0.02301 0.04945 0.000001000.00000 139 D65 -0.08160 0.03842 0.000001000.00000 140 D66 -0.10711 -0.01097 0.000001000.00000 141 D67 0.07423 0.07670 0.000001000.00000 142 D68 0.15668 0.03323 0.000001000.00000 143 D69 0.12834 0.01037 0.000001000.00000 144 D70 -0.04195 0.00595 0.000001000.00000 145 D71 -0.04417 -0.01364 0.000001000.00000 146 D72 0.08900 0.09141 0.000001000.00000 147 D73 0.06003 0.05325 0.000001000.00000 148 D74 0.05780 0.03366 0.000001000.00000 149 D75 0.19097 0.13871 0.000001000.00000 150 D76 -0.12109 -0.02698 0.000001000.00000 151 D77 -0.12331 -0.04657 0.000001000.00000 152 D78 0.00985 0.05848 0.000001000.00000 153 D79 0.04671 -0.05085 0.000001000.00000 154 D80 0.06482 -0.02326 0.000001000.00000 155 D81 0.04370 -0.01727 0.000001000.00000 156 D82 0.06181 0.01033 0.000001000.00000 157 D83 -0.09117 -0.10505 0.000001000.00000 158 D84 -0.07306 -0.07745 0.000001000.00000 159 D85 -0.12979 -0.00665 0.000001000.00000 160 D86 -0.14323 -0.02874 0.000001000.00000 RFO step: Lambda0=3.475371608D-06 Lambda=-2.78013916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.08157206 RMS(Int)= 0.00311436 Iteration 2 RMS(Cart)= 0.00344327 RMS(Int)= 0.00118482 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00118480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62669 -0.00379 0.00000 -0.00754 -0.00664 2.62005 R2 2.84578 -0.00739 0.00000 -0.03210 -0.03221 2.81357 R3 2.08380 0.00006 0.00000 -0.00344 -0.00344 2.08036 R4 4.32281 -0.00844 0.00000 -0.09396 -0.09408 4.22874 R5 2.69133 -0.01453 0.00000 -0.06398 -0.06321 2.62813 R6 2.07409 -0.00090 0.00000 0.00130 0.00130 2.07540 R7 2.65496 -0.00925 0.00000 -0.03479 -0.03490 2.62006 R8 2.07546 -0.00137 0.00000 -0.00400 -0.00400 2.07145 R9 2.82418 -0.00223 0.00000 -0.01201 -0.01152 2.81266 R10 2.07937 0.00032 0.00000 -0.00350 -0.00350 2.07587 R11 4.29364 -0.00899 0.00000 -0.10907 -0.10988 4.18376 R12 2.89986 -0.00740 0.00000 -0.03698 -0.03676 2.86310 R13 2.10507 0.00186 0.00000 0.00597 0.00597 2.11103 R14 2.12059 0.00256 0.00000 0.01050 0.01050 2.13109 R15 2.11383 0.00285 0.00000 0.00942 0.00942 2.12325 R16 2.11347 0.00148 0.00000 0.00691 0.00691 2.12038 R17 2.81938 -0.00569 0.00000 -0.02905 -0.02918 2.79020 R18 2.68156 -0.00513 0.00000 -0.01207 -0.01218 2.66938 R19 2.30989 -0.00963 0.00000 -0.01348 -0.01348 2.29641 R20 2.64439 0.00188 0.00000 0.01429 0.01373 2.65812 R21 2.06344 0.00166 0.00000 0.00037 0.00037 2.06382 R22 2.85209 -0.00565 0.00000 -0.03303 -0.03290 2.81919 R23 2.06306 0.00152 0.00000 0.00381 0.00381 2.06687 R24 2.67589 -0.00483 0.00000 -0.00967 -0.00973 2.66616 R25 2.31524 -0.01263 0.00000 -0.01769 -0.01769 2.29754 A1 2.07600 0.00175 0.00000 0.02324 0.01959 2.09559 A2 2.11418 0.00178 0.00000 0.00825 0.00420 2.11838 A3 1.55467 -0.00644 0.00000 -0.08144 -0.08046 1.47420 A4 1.95629 0.00108 0.00000 0.03536 0.03433 1.99062 A5 1.82757 0.00041 0.00000 -0.01102 -0.01049 1.81708 A6 1.83133 -0.00218 0.00000 -0.02993 -0.03007 1.80125 A7 2.01569 0.00347 0.00000 0.03185 0.03158 2.04727 A8 2.13911 -0.00118 0.00000 -0.02528 -0.02533 2.11378 A9 2.12464 -0.00233 0.00000 -0.00888 -0.00883 2.11581 A10 2.04962 0.00119 0.00000 0.00893 0.00745 2.05708 A11 2.11265 -0.00141 0.00000 -0.00126 -0.00085 2.11180 A12 2.11956 0.00019 0.00000 -0.00953 -0.00909 2.11047 A13 1.98053 0.00292 0.00000 0.04053 0.03766 2.01819 A14 2.02277 0.00266 0.00000 0.03768 0.03480 2.05758 A15 1.80898 -0.00343 0.00000 -0.05037 -0.05023 1.75876 A16 2.06591 0.00044 0.00000 0.00816 0.00471 2.07062 A17 1.72853 -0.00239 0.00000 -0.02623 -0.02481 1.70372 A18 1.79370 -0.00318 0.00000 -0.05237 -0.05195 1.74175 A19 1.91654 0.00138 0.00000 0.02023 0.01983 1.93637 A20 1.98531 -0.00064 0.00000 -0.01145 -0.01157 1.97374 A21 1.83555 0.00041 0.00000 0.01193 0.01235 1.84790 A22 1.92878 0.00072 0.00000 -0.00047 -0.00009 1.92869 A23 1.90490 -0.00179 0.00000 -0.01421 -0.01454 1.89036 A24 1.88906 -0.00021 0.00000 -0.00654 -0.00663 1.88243 A25 1.96297 -0.00050 0.00000 0.01110 0.00989 1.97286 A26 1.88177 0.00100 0.00000 0.02099 0.02145 1.90322 A27 1.91199 -0.00046 0.00000 -0.00856 -0.00840 1.90359 A28 1.92124 0.00108 0.00000 0.00014 -0.00010 1.92113 A29 1.90680 -0.00025 0.00000 -0.00259 -0.00202 1.90478 A30 1.87704 -0.00088 0.00000 -0.02249 -0.02261 1.85444 A31 1.87849 -0.00059 0.00000 0.00434 0.00290 1.88139 A32 2.34411 0.00279 0.00000 0.02647 0.02697 2.37108 A33 2.05241 -0.00227 0.00000 -0.02735 -0.02677 2.02564 A34 1.68011 -0.00269 0.00000 -0.06014 -0.05945 1.62067 A35 1.74920 -0.00062 0.00000 0.01848 0.01863 1.76783 A36 1.85862 -0.00519 0.00000 -0.09976 -0.09864 1.75997 A37 1.87003 -0.00028 0.00000 0.01255 0.01052 1.88056 A38 2.09900 0.00255 0.00000 0.03717 0.02974 2.12874 A39 2.11668 0.00331 0.00000 0.04538 0.04302 2.15970 A40 1.73386 -0.00092 0.00000 0.00969 0.00901 1.74287 A41 2.09083 -0.00045 0.00000 -0.00636 -0.00585 2.08499 A42 1.60642 -0.00478 0.00000 -0.09613 -0.09444 1.51198 A43 1.83193 0.00109 0.00000 0.00897 0.00861 1.84054 A44 2.19254 0.00207 0.00000 0.03785 0.03568 2.22822 A45 2.00074 0.00169 0.00000 0.02864 0.02528 2.02602 A46 1.91403 -0.00232 0.00000 -0.00593 -0.00670 1.90733 A47 2.33527 0.00351 0.00000 0.02053 0.02092 2.35619 A48 2.03383 -0.00119 0.00000 -0.01456 -0.01418 2.01964 A49 1.85085 0.00455 0.00000 0.02344 0.02205 1.87290 D1 0.73095 -0.00645 0.00000 -0.10509 -0.10592 0.62504 D2 -2.50210 -0.00704 0.00000 -0.13342 -0.13368 -2.63578 D3 -2.99134 0.00282 0.00000 0.03574 0.03458 -2.95676 D4 0.05879 0.00222 0.00000 0.00741 0.00682 0.06561 D5 -1.12503 -0.00349 0.00000 -0.04922 -0.04966 -1.17469 D6 1.92511 -0.00408 0.00000 -0.07755 -0.07742 1.84768 D7 -0.43586 0.00714 0.00000 0.07148 0.07168 -0.36418 D8 -2.55722 0.00542 0.00000 0.04997 0.05019 -2.50703 D9 1.68822 0.00616 0.00000 0.06961 0.06979 1.75801 D10 -3.04601 -0.00154 0.00000 -0.04919 -0.04998 -3.09599 D11 1.11582 -0.00326 0.00000 -0.07069 -0.07147 1.04435 D12 -0.92192 -0.00252 0.00000 -0.05106 -0.05187 -0.97379 D13 1.26144 0.00030 0.00000 -0.02423 -0.02419 1.23725 D14 -0.85992 -0.00142 0.00000 -0.04573 -0.04568 -0.90560 D15 -2.89766 -0.00068 0.00000 -0.02610 -0.02608 -2.92374 D16 -2.67074 -0.00273 0.00000 -0.02666 -0.02965 -2.70038 D17 1.71472 -0.00171 0.00000 -0.02919 -0.02971 1.68501 D18 -0.50404 -0.00283 0.00000 -0.04521 -0.04403 -0.54807 D19 1.52241 -0.00272 0.00000 -0.02556 -0.02788 1.49454 D20 -0.37531 -0.00170 0.00000 -0.02809 -0.02794 -0.40325 D21 -2.59407 -0.00282 0.00000 -0.04411 -0.04227 -2.63634 D22 -0.54032 -0.00315 0.00000 -0.04726 -0.04880 -0.58912 D23 -2.43805 -0.00213 0.00000 -0.04979 -0.04886 -2.48691 D24 1.62638 -0.00325 0.00000 -0.06581 -0.06319 1.56319 D25 -0.11621 0.00068 0.00000 0.03938 0.03930 -0.07691 D26 2.97026 -0.00005 0.00000 0.00123 0.00119 2.97145 D27 3.11602 0.00121 0.00000 0.06842 0.06804 -3.09913 D28 -0.08070 0.00048 0.00000 0.03027 0.02993 -0.05077 D29 -0.75471 0.00626 0.00000 0.05668 0.05803 -0.69669 D30 3.05224 -0.00193 0.00000 -0.06155 -0.06291 2.98934 D31 1.10163 0.00281 0.00000 0.01542 0.01578 1.11741 D32 2.44224 0.00705 0.00000 0.09470 0.09582 2.53807 D33 -0.03399 -0.00114 0.00000 -0.02352 -0.02511 -0.05910 D34 -1.98461 0.00360 0.00000 0.05345 0.05358 -1.93103 D35 0.98969 -0.00643 0.00000 -0.08976 -0.09053 0.89916 D36 -3.12180 -0.00488 0.00000 -0.08304 -0.08380 3.07758 D37 -1.05774 -0.00522 0.00000 -0.08956 -0.09031 -1.14805 D38 -2.83494 0.00292 0.00000 0.04413 0.04381 -2.79113 D39 -0.66324 0.00447 0.00000 0.05084 0.05053 -0.61271 D40 1.40082 0.00412 0.00000 0.04433 0.04403 1.44485 D41 -0.91693 -0.00223 0.00000 -0.03198 -0.03148 -0.94842 D42 1.25476 -0.00068 0.00000 -0.02526 -0.02476 1.23000 D43 -2.96436 -0.00102 0.00000 -0.03178 -0.03126 -2.99562 D44 -0.32744 -0.00193 0.00000 -0.05316 -0.05249 -0.37993 D45 -2.30509 -0.00245 0.00000 -0.06820 -0.06681 -2.37189 D46 1.88251 -0.00107 0.00000 -0.03492 -0.03422 1.84829 D47 1.71428 -0.00068 0.00000 -0.03418 -0.03443 1.67985 D48 -0.26337 -0.00120 0.00000 -0.04922 -0.04875 -0.31212 D49 -2.35895 0.00018 0.00000 -0.01594 -0.01617 -2.37512 D50 -2.44026 -0.00213 0.00000 -0.05223 -0.05270 -2.49296 D51 1.86528 -0.00265 0.00000 -0.06727 -0.06702 1.79826 D52 -0.23031 -0.00127 0.00000 -0.03399 -0.03444 -0.26474 D53 -0.39528 0.00128 0.00000 0.03407 0.03377 -0.36151 D54 1.70344 0.00296 0.00000 0.06819 0.06791 1.77135 D55 -2.52231 0.00237 0.00000 0.03936 0.03928 -2.48303 D56 -2.59938 0.00058 0.00000 0.03442 0.03422 -2.56515 D57 -0.50067 0.00226 0.00000 0.06854 0.06837 -0.43230 D58 1.55677 0.00168 0.00000 0.03971 0.03974 1.59651 D59 1.60835 0.00152 0.00000 0.05152 0.05121 1.65956 D60 -2.57613 0.00320 0.00000 0.08564 0.08536 -2.49077 D61 -0.51869 0.00262 0.00000 0.05681 0.05673 -0.46196 D62 -1.40264 -0.00466 0.00000 -0.10803 -0.10754 -1.51017 D63 0.39068 -0.00629 0.00000 -0.10663 -0.10642 0.28426 D64 2.90404 0.00254 0.00000 0.04050 0.04229 2.94634 D65 1.88466 -0.00377 0.00000 -0.13583 -0.13601 1.74865 D66 -2.60521 -0.00540 0.00000 -0.13442 -0.13489 -2.74010 D67 -0.09184 0.00343 0.00000 0.01271 0.01382 -0.07802 D68 -0.32690 0.00559 0.00000 0.09076 0.09168 -0.23521 D69 2.69719 0.00534 0.00000 0.11786 0.11838 2.81557 D70 -0.70729 0.00004 0.00000 0.01228 0.01285 -0.69445 D71 1.46422 -0.00043 0.00000 0.01293 0.01376 1.47798 D72 -2.44110 0.00618 0.00000 0.11560 0.11704 -2.32406 D73 -2.45059 0.00321 0.00000 0.06747 0.06781 -2.38278 D74 -0.27908 0.00274 0.00000 0.06812 0.06872 -0.21036 D75 2.09878 0.00934 0.00000 0.17079 0.17200 2.27079 D76 1.32694 -0.00537 0.00000 -0.07771 -0.07808 1.24886 D77 -2.78473 -0.00584 0.00000 -0.07707 -0.07717 -2.86190 D78 -0.40687 0.00076 0.00000 0.02561 0.02611 -0.38075 D79 2.00913 0.00027 0.00000 0.00048 -0.00011 2.00902 D80 -1.12034 -0.00011 0.00000 -0.00327 -0.00394 -1.12427 D81 0.08433 0.00087 0.00000 -0.01488 -0.01460 0.06973 D82 -3.04514 0.00049 0.00000 -0.01863 -0.01842 -3.06356 D83 -2.39045 -0.00512 0.00000 -0.11029 -0.11018 -2.50064 D84 0.76326 -0.00550 0.00000 -0.11403 -0.11401 0.64925 D85 0.15599 -0.00423 0.00000 -0.04944 -0.04997 0.10602 D86 -2.99538 -0.00388 0.00000 -0.04615 -0.04671 -3.04209 Item Value Threshold Converged? Maximum Force 0.014527 0.000450 NO RMS Force 0.003863 0.000300 NO Maximum Displacement 0.380833 0.001800 NO RMS Displacement 0.081642 0.001200 NO Predicted change in Energy=-2.025586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.540755 -0.590593 1.024746 2 6 0 -3.317380 -0.926063 0.465184 3 6 0 -2.461333 0.117670 0.130557 4 6 0 -2.926033 1.413942 0.291975 5 6 0 -4.344975 1.642187 -0.095109 6 6 0 -5.257438 0.633516 0.572338 7 1 0 -2.992739 -1.972991 0.396570 8 1 0 -5.195494 -1.354599 1.471449 9 1 0 -2.208043 2.236228 0.169307 10 1 0 -4.693728 2.682936 0.112618 11 1 0 -4.390854 1.478174 -1.209899 12 1 0 -5.772738 1.103378 1.453313 13 1 0 -6.068144 0.339415 -0.145482 14 1 0 -1.423864 -0.075993 -0.165635 15 6 0 -4.421198 -0.078956 3.715650 16 6 0 -3.311402 0.106780 2.759648 17 6 0 -3.206013 1.482703 2.487075 18 6 0 -4.444258 2.095491 3.049986 19 8 0 -5.195893 1.102234 3.712585 20 1 0 -2.470400 -0.588043 2.707912 21 1 0 -2.305748 2.103071 2.517621 22 8 0 -4.925693 3.211910 3.054047 23 8 0 -4.738981 -0.923710 4.529365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386468 0.000000 3 C 2.371751 1.390744 0.000000 4 C 2.676274 2.378818 1.386478 0.000000 5 C 2.505536 2.822372 2.433759 1.488397 0.000000 6 C 1.488875 2.491504 2.877406 2.474493 1.515088 7 H 2.168405 1.098252 2.173480 3.389203 3.890989 8 H 1.100878 2.173367 3.382485 3.769142 3.486863 9 H 3.763540 3.364261 2.133998 1.098504 2.233669 10 H 3.401672 3.878596 3.400661 2.183406 1.117112 11 H 3.048918 3.120674 2.714930 2.098917 1.127724 12 H 2.137988 3.335238 3.699555 3.090127 2.174036 13 H 2.137116 3.088859 3.624148 3.349454 2.160802 14 H 3.375918 2.169321 1.096165 2.164676 3.389691 15 C 2.741721 3.535751 4.090553 4.023159 4.182108 16 C 2.237750 2.516220 2.763125 2.818970 3.402263 17 C 2.866793 3.146840 2.823304 2.213952 2.826720 18 C 3.365406 4.132897 4.045594 3.221202 3.179146 19 O 3.243355 4.264787 4.612820 4.117038 3.938801 20 H 2.668225 2.421046 2.672241 3.170535 4.042881 21 H 3.805228 3.796254 3.108713 2.411047 3.346225 22 O 4.327271 5.139231 4.918758 3.854915 3.566293 23 O 3.525992 4.305638 5.061785 5.167869 5.303285 6 7 8 9 10 6 C 0.000000 7 H 3.457402 0.000000 8 H 2.182851 2.527826 0.000000 9 H 3.468418 4.287764 4.849173 0.000000 10 H 2.174680 4.965042 4.289508 2.526141 0.000000 11 H 2.154248 4.055367 3.982672 2.691007 1.814452 12 H 1.123575 4.278918 2.524914 3.954626 2.335964 13 H 1.122055 3.885763 2.499134 4.312467 2.729052 14 H 3.967908 2.525082 4.305818 2.464445 4.287321 15 C 3.329763 4.079725 2.695039 4.778564 4.547984 16 C 2.974699 3.164037 2.710146 3.530130 3.943878 17 C 2.931839 4.044443 3.611069 2.633589 3.048262 18 C 2.989543 5.069523 3.867720 3.649489 3.005904 19 O 3.175632 5.030591 3.325465 4.771584 3.963654 20 H 3.717588 2.744671 3.089108 3.806554 4.730543 21 H 3.828340 4.645975 4.626077 2.354114 3.438420 22 O 3.594029 6.138541 4.840497 4.081580 2.997603 23 O 4.283901 4.607640 3.121685 5.949871 5.702420 11 12 13 14 15 11 H 0.000000 12 H 3.023701 0.000000 13 H 2.289772 1.796400 0.000000 14 H 3.508412 4.787965 4.662864 0.000000 15 C 5.165908 2.888381 4.218508 4.903916 0.000000 16 C 4.336271 2.959375 4.011675 3.486184 1.476511 17 C 3.882201 2.792961 4.053303 3.555624 2.329131 18 C 4.304713 2.301850 3.991470 4.917147 2.274172 19 O 5.002027 2.331751 4.028325 5.536877 1.412576 20 H 4.827695 3.916677 4.684634 3.100758 2.253956 21 H 4.316546 3.761935 4.935405 3.567337 3.266748 22 O 4.633910 2.779522 4.448979 5.782686 3.394412 23 O 6.231323 3.826204 5.021589 5.809617 1.215207 16 17 18 19 20 16 C 0.000000 17 C 1.406616 0.000000 18 C 2.307083 1.491853 0.000000 19 O 2.334593 2.367753 1.410870 0.000000 20 H 1.092126 2.208594 3.348803 3.360761 0.000000 21 H 2.248354 1.093740 2.203791 3.283680 2.702853 22 O 3.512042 2.503779 1.215807 2.226525 4.537390 23 O 2.496356 3.508812 3.375055 2.231669 2.928622 21 22 23 21 H 0.000000 22 O 2.895063 0.000000 23 O 4.373688 4.394858 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844940 -1.088419 0.950292 2 6 0 -1.803023 -1.527117 0.049229 3 6 0 -2.312131 -0.592459 -0.845976 4 6 0 -1.897734 0.724021 -0.713778 5 6 0 -1.774206 1.223020 0.683029 6 6 0 -0.930604 0.284064 1.520996 7 1 0 -2.062925 -2.591267 -0.029472 8 1 0 -0.273301 -1.796911 1.569324 9 1 0 -2.180667 1.433541 -1.503234 10 1 0 -1.376072 2.265090 0.742326 11 1 0 -2.821036 1.228434 1.102409 12 1 0 0.107355 0.698217 1.637358 13 1 0 -1.362785 0.224860 2.554786 14 1 0 -2.949289 -0.901079 -1.682852 15 6 0 1.688771 -0.989723 -0.092590 16 6 0 0.439369 -0.844858 -0.865956 17 6 0 0.264317 0.522511 -1.145647 18 6 0 1.253837 1.234131 -0.285371 19 8 0 2.041110 0.285904 0.401376 20 1 0 0.054631 -1.647575 -1.498696 21 1 0 0.048266 0.984487 -2.113204 22 8 0 1.510643 2.399793 -0.054138 23 8 0 2.487482 -1.881800 0.114748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620930 0.8376648 0.6498112 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8949362210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.020899 -0.010063 0.009608 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.276270943628E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008242632 -0.009586697 -0.008628196 2 6 -0.006223152 -0.012118373 -0.001235975 3 6 0.013731352 0.004084842 -0.004870686 4 6 0.002191815 0.008962638 -0.015021889 5 6 -0.000607942 0.001251881 0.001970028 6 6 -0.002181816 0.001657513 0.007521116 7 1 0.001964274 -0.000891193 0.002944633 8 1 0.002149788 -0.001697447 0.003639262 9 1 -0.002229949 0.005074778 0.003396041 10 1 0.001346968 0.001386232 0.001869914 11 1 -0.001183218 0.003349640 -0.000805274 12 1 -0.003072931 0.000373172 -0.000426329 13 1 -0.000548760 -0.002492763 -0.000790532 14 1 0.003058026 -0.001148786 0.002609363 15 6 -0.005396578 0.008174387 -0.005481602 16 6 0.009743768 0.008290668 0.008920011 17 6 0.004308685 -0.006650181 0.010042286 18 6 -0.001918713 -0.003288346 -0.006539789 19 8 0.000974225 0.002173889 0.007627890 20 1 -0.002146166 -0.003780160 -0.001211070 21 1 0.001962213 -0.002496124 -0.008636517 22 8 -0.002993694 0.009855692 0.000420345 23 8 -0.004685563 -0.010485260 0.002686970 ------------------------------------------------------------------- Cartesian Forces: Max 0.015021889 RMS 0.005603667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016816644 RMS 0.002969582 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11122 0.00278 0.00451 0.00600 0.00854 Eigenvalues --- 0.01065 0.01498 0.01749 0.01971 0.02534 Eigenvalues --- 0.02919 0.03335 0.03500 0.03592 0.03805 Eigenvalues --- 0.04771 0.04945 0.05152 0.05888 0.06256 Eigenvalues --- 0.06898 0.07322 0.07580 0.07697 0.08164 Eigenvalues --- 0.08382 0.08777 0.09417 0.09555 0.10509 Eigenvalues --- 0.11841 0.12275 0.14005 0.14840 0.15887 Eigenvalues --- 0.16122 0.19685 0.21485 0.24352 0.24943 Eigenvalues --- 0.25522 0.26590 0.27864 0.28538 0.29894 Eigenvalues --- 0.32701 0.33416 0.35099 0.37117 0.37229 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37246 0.37279 0.37504 0.37601 0.39852 Eigenvalues --- 0.53387 0.80221 0.820161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.58953 0.56733 -0.15975 0.15760 -0.13919 R1 R5 D83 D72 D2 1 -0.13427 0.12846 -0.11670 0.10535 -0.10241 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.12964 -0.13427 0.00716 -0.11122 2 R2 -0.07995 -0.05026 -0.01181 0.00278 3 R3 0.01918 -0.00390 0.00199 0.00451 4 R4 -0.28084 0.56733 0.00049 0.00600 5 R5 -0.14495 0.12846 0.00302 0.00854 6 R6 0.01755 -0.00154 0.00503 0.01065 7 R7 0.02723 -0.15975 0.00487 0.01498 8 R8 0.01625 -0.00034 -0.00077 0.01749 9 R9 0.02951 -0.03030 0.00205 0.01971 10 R10 0.01770 -0.00249 0.00200 0.02534 11 R11 -0.30630 0.58953 0.00175 0.02919 12 R12 -0.01386 -0.01618 -0.00984 0.03335 13 R13 0.02926 0.00007 0.00262 0.03500 14 R14 0.03585 0.00075 0.00233 0.03592 15 R15 0.03327 0.00307 0.00586 0.03805 16 R16 0.03233 0.00283 -0.00081 0.04771 17 R17 -0.02514 -0.00782 -0.00052 0.04945 18 R18 -0.00226 -0.00916 -0.00249 0.05152 19 R19 -0.02683 0.00424 -0.00313 0.05888 20 R20 0.12564 -0.13919 -0.00037 0.06256 21 R21 0.01374 -0.00555 -0.00086 0.06898 22 R22 -0.04450 -0.00918 -0.00148 0.07322 23 R23 0.01474 -0.01191 -0.00088 0.07580 24 R24 -0.03180 -0.01012 0.00185 0.07697 25 R25 -0.02645 0.00274 0.00115 0.08164 26 A1 0.02279 0.02849 -0.00098 0.08382 27 A2 0.00572 -0.01967 0.00389 0.08777 28 A3 -0.10763 -0.02497 -0.00012 0.09417 29 A4 0.04312 0.02465 -0.00236 0.09555 30 A5 -0.01985 -0.02487 -0.00189 0.10509 31 A6 -0.04476 -0.03190 0.00070 0.11841 32 A7 0.06851 0.02319 0.00070 0.12275 33 A8 -0.03809 0.00053 0.00078 0.14005 34 A9 -0.03353 -0.02583 -0.00025 0.14840 35 A10 -0.02041 -0.01220 -0.00027 0.15887 36 A11 0.00801 -0.01923 -0.00196 0.16122 37 A12 0.00962 0.03022 0.00228 0.19685 38 A13 0.05572 0.03497 0.00208 0.21485 39 A14 0.04227 0.02339 -0.00378 0.24352 40 A15 -0.05361 -0.03275 0.00044 0.24943 41 A16 -0.00249 -0.01150 0.00153 0.25522 42 A17 -0.07081 -0.03016 -0.00068 0.26590 43 A18 -0.05157 -0.02358 -0.00001 0.27864 44 A19 0.04742 0.03605 0.00283 0.28538 45 A20 -0.02677 -0.00650 -0.00177 0.29894 46 A21 0.00469 -0.01840 0.00602 0.32701 47 A22 0.00730 -0.00134 0.01782 0.33416 48 A23 -0.03020 -0.01437 -0.00437 0.35099 49 A24 -0.00506 0.00221 0.00302 0.37117 50 A25 -0.01510 -0.00945 -0.00011 0.37229 51 A26 0.03908 0.01163 0.00003 0.37229 52 A27 -0.02255 -0.00561 0.00002 0.37230 53 A28 0.00016 0.01261 0.00000 0.37230 54 A29 0.02122 -0.00776 -0.00001 0.37230 55 A30 -0.02377 -0.00110 -0.00043 0.37231 56 A31 -0.00248 0.00731 -0.00156 0.37246 57 A32 0.05557 -0.00688 0.00332 0.37279 58 A33 -0.05440 -0.00234 -0.00270 0.37504 59 A34 -0.07168 -0.03931 0.00084 0.37601 60 A35 0.02646 -0.03566 0.00221 0.39852 61 A36 -0.10377 -0.02261 0.01764 0.53387 62 A37 -0.01820 0.01012 0.00041 0.80221 63 A38 0.03930 0.00871 0.01372 0.82016 64 A39 0.05517 0.02891 0.000001000.00000 65 A40 0.00471 -0.03831 0.000001000.00000 66 A41 -0.01305 -0.01216 0.000001000.00000 67 A42 -0.09459 -0.05614 0.000001000.00000 68 A43 0.01652 0.02976 0.000001000.00000 69 A44 0.04079 0.01715 0.000001000.00000 70 A45 0.01501 0.02316 0.000001000.00000 71 A46 -0.02144 -0.00990 0.000001000.00000 72 A47 0.06602 0.01618 0.000001000.00000 73 A48 -0.04467 -0.00645 0.000001000.00000 74 A49 0.06938 -0.02240 0.000001000.00000 75 D1 -0.09414 -0.08085 0.000001000.00000 76 D2 -0.12541 -0.10241 0.000001000.00000 77 D3 0.10670 0.01423 0.000001000.00000 78 D4 0.07543 -0.00733 0.000001000.00000 79 D5 -0.01045 -0.03882 0.000001000.00000 80 D6 -0.04172 -0.06038 0.000001000.00000 81 D7 0.12273 0.07123 0.000001000.00000 82 D8 0.10441 0.05303 0.000001000.00000 83 D9 0.12366 0.05104 0.000001000.00000 84 D10 -0.05564 -0.00646 0.000001000.00000 85 D11 -0.07396 -0.02466 0.000001000.00000 86 D12 -0.05471 -0.02665 0.000001000.00000 87 D13 -0.01049 0.03468 0.000001000.00000 88 D14 -0.02881 0.01648 0.000001000.00000 89 D15 -0.00956 0.01448 0.000001000.00000 90 D16 -0.10172 0.07406 0.000001000.00000 91 D17 -0.06989 0.07692 0.000001000.00000 92 D18 -0.09908 0.06858 0.000001000.00000 93 D19 -0.09940 0.05130 0.000001000.00000 94 D20 -0.06758 0.05416 0.000001000.00000 95 D21 -0.09676 0.04582 0.000001000.00000 96 D22 -0.12028 0.04758 0.000001000.00000 97 D23 -0.08846 0.05044 0.000001000.00000 98 D24 -0.11764 0.04210 0.000001000.00000 99 D25 -0.02826 0.00622 0.000001000.00000 100 D26 -0.06139 -0.00673 0.000001000.00000 101 D27 0.00337 0.02588 0.000001000.00000 102 D28 -0.02976 0.01294 0.000001000.00000 103 D29 0.15467 0.07819 0.000001000.00000 104 D30 -0.01725 -0.00291 0.000001000.00000 105 D31 0.06154 0.03669 0.000001000.00000 106 D32 0.18786 0.09389 0.000001000.00000 107 D33 0.01594 0.01279 0.000001000.00000 108 D34 0.09474 0.05239 0.000001000.00000 109 D35 -0.11310 -0.06850 0.000001000.00000 110 D36 -0.08658 -0.04692 0.000001000.00000 111 D37 -0.10443 -0.05943 0.000001000.00000 112 D38 0.07499 0.02480 0.000001000.00000 113 D39 0.10150 0.04637 0.000001000.00000 114 D40 0.08366 0.03386 0.000001000.00000 115 D41 -0.02916 -0.02451 0.000001000.00000 116 D42 -0.00265 -0.00293 0.000001000.00000 117 D43 -0.02049 -0.01544 0.000001000.00000 118 D44 -0.08996 0.04996 0.000001000.00000 119 D45 -0.10780 0.04541 0.000001000.00000 120 D46 -0.06467 0.05533 0.000001000.00000 121 D47 -0.06536 0.06972 0.000001000.00000 122 D48 -0.08320 0.06517 0.000001000.00000 123 D49 -0.04007 0.07509 0.000001000.00000 124 D50 -0.10125 0.04307 0.000001000.00000 125 D51 -0.11909 0.03852 0.000001000.00000 126 D52 -0.07597 0.04844 0.000001000.00000 127 D53 0.01230 0.00540 0.000001000.00000 128 D54 0.05236 0.02306 0.000001000.00000 129 D55 0.03605 0.02440 0.000001000.00000 130 D56 0.00644 -0.01196 0.000001000.00000 131 D57 0.04650 0.00570 0.000001000.00000 132 D58 0.03019 0.00704 0.000001000.00000 133 D59 0.02648 -0.00527 0.000001000.00000 134 D60 0.06654 0.01239 0.000001000.00000 135 D61 0.05023 0.01373 0.000001000.00000 136 D62 -0.14945 0.00163 0.000001000.00000 137 D63 -0.14807 -0.04816 0.000001000.00000 138 D64 0.01361 0.05273 0.000001000.00000 139 D65 -0.12945 0.02345 0.000001000.00000 140 D66 -0.12807 -0.02635 0.000001000.00000 141 D67 0.03361 0.07454 0.000001000.00000 142 D68 0.16403 0.04066 0.000001000.00000 143 D69 0.15621 0.02325 0.000001000.00000 144 D70 -0.01544 0.00711 0.000001000.00000 145 D71 -0.02119 -0.01192 0.000001000.00000 146 D72 0.09320 0.10535 0.000001000.00000 147 D73 0.05693 0.05936 0.000001000.00000 148 D74 0.05118 0.04033 0.000001000.00000 149 D75 0.16557 0.15760 0.000001000.00000 150 D76 -0.10236 -0.03674 0.000001000.00000 151 D77 -0.10811 -0.05577 0.000001000.00000 152 D78 0.00628 0.06150 0.000001000.00000 153 D79 0.06397 -0.05173 0.000001000.00000 154 D80 0.07852 -0.02446 0.000001000.00000 155 D81 0.05298 -0.01846 0.000001000.00000 156 D82 0.06753 0.00882 0.000001000.00000 157 D83 -0.05717 -0.11670 0.000001000.00000 158 D84 -0.04262 -0.08943 0.000001000.00000 159 D85 -0.13915 -0.01137 0.000001000.00000 160 D86 -0.15000 -0.03265 0.000001000.00000 RFO step: Lambda0=4.595018459D-04 Lambda=-1.57122661D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09476912 RMS(Int)= 0.00362982 Iteration 2 RMS(Cart)= 0.00452009 RMS(Int)= 0.00099562 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00099557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62005 0.00660 0.00000 0.03459 0.03539 2.65544 R2 2.81357 0.00484 0.00000 0.02523 0.02455 2.83811 R3 2.08036 0.00138 0.00000 0.00287 0.00287 2.08323 R4 4.22874 0.00565 0.00000 -0.05755 -0.05759 4.17114 R5 2.62813 0.01682 0.00000 0.03837 0.03885 2.66697 R6 2.07540 0.00125 0.00000 0.00484 0.00484 2.08023 R7 2.62006 0.01085 0.00000 0.06731 0.06694 2.68701 R8 2.07145 0.00239 0.00000 0.00820 0.00820 2.07965 R9 2.81266 0.00322 0.00000 0.01287 0.01357 2.82623 R10 2.07587 0.00196 0.00000 0.00582 0.00582 2.08169 R11 4.18376 0.00352 0.00000 -0.09729 -0.09828 4.08548 R12 2.86310 0.00871 0.00000 0.04050 0.04085 2.90395 R13 2.11103 0.00122 0.00000 0.00528 0.00528 2.11631 R14 2.13109 0.00036 0.00000 0.00273 0.00273 2.13382 R15 2.12325 0.00123 0.00000 0.00629 0.00629 2.12954 R16 2.12038 0.00156 0.00000 0.00723 0.00723 2.12761 R17 2.79020 0.00678 0.00000 0.03036 0.03035 2.82055 R18 2.66938 0.00217 0.00000 0.00857 0.00930 2.67868 R19 2.29641 0.01031 0.00000 0.02000 0.02000 2.31641 R20 2.65812 0.00074 0.00000 0.01063 0.01007 2.66819 R21 2.06382 0.00081 0.00000 0.00196 0.00196 2.06578 R22 2.81919 0.00582 0.00000 0.02058 0.02016 2.83935 R23 2.06687 -0.00004 0.00000 0.00110 0.00110 2.06797 R24 2.66616 0.00296 0.00000 0.01343 0.01398 2.68013 R25 2.29754 0.01024 0.00000 0.01839 0.01839 2.31593 A1 2.09559 0.00123 0.00000 0.00855 0.00791 2.10350 A2 2.11838 -0.00075 0.00000 0.00520 0.00474 2.12312 A3 1.47420 0.00149 0.00000 0.00599 0.00605 1.48025 A4 1.99062 0.00085 0.00000 0.01017 0.00950 2.00012 A5 1.81708 -0.00450 0.00000 -0.03031 -0.03155 1.78553 A6 1.80125 -0.00026 0.00000 -0.03286 -0.03188 1.76938 A7 2.04727 -0.00116 0.00000 0.00394 0.00373 2.05100 A8 2.11378 0.00074 0.00000 -0.01043 -0.01085 2.10293 A9 2.11581 0.00025 0.00000 0.00098 0.00033 2.11614 A10 2.05708 -0.00173 0.00000 0.00327 0.00207 2.05914 A11 2.11180 0.00001 0.00000 -0.00275 -0.00256 2.10924 A12 2.11047 0.00157 0.00000 -0.00392 -0.00372 2.10675 A13 2.01819 0.00212 0.00000 0.02079 0.01999 2.03818 A14 2.05758 0.00036 0.00000 0.02652 0.02556 2.08314 A15 1.75876 -0.00082 0.00000 -0.01407 -0.01473 1.74402 A16 2.07062 -0.00009 0.00000 -0.00018 -0.00245 2.06817 A17 1.70372 -0.00316 0.00000 -0.02697 -0.02778 1.67594 A18 1.74175 -0.00041 0.00000 -0.04538 -0.04383 1.69792 A19 1.93637 0.00047 0.00000 0.00815 0.00753 1.94390 A20 1.97374 -0.00099 0.00000 -0.02414 -0.02356 1.95019 A21 1.84790 0.00003 0.00000 0.01149 0.01105 1.85894 A22 1.92869 0.00053 0.00000 0.00241 0.00179 1.93048 A23 1.89036 0.00045 0.00000 0.01401 0.01477 1.90514 A24 1.88243 -0.00048 0.00000 -0.01049 -0.01054 1.87188 A25 1.97286 0.00222 0.00000 0.02205 0.02075 1.99361 A26 1.90322 -0.00064 0.00000 -0.00638 -0.00645 1.89677 A27 1.90359 -0.00146 0.00000 -0.01321 -0.01273 1.89086 A28 1.92113 -0.00061 0.00000 -0.00112 -0.00087 1.92026 A29 1.90478 0.00050 0.00000 0.01110 0.01167 1.91645 A30 1.85444 -0.00017 0.00000 -0.01485 -0.01515 1.83929 A31 1.88139 0.00018 0.00000 0.00733 0.00571 1.88710 A32 2.37108 -0.00167 0.00000 -0.00214 -0.00254 2.36854 A33 2.02564 0.00151 0.00000 0.00179 0.00141 2.02705 A34 1.62067 -0.00263 0.00000 -0.03260 -0.02923 1.59144 A35 1.76783 0.00120 0.00000 0.02566 0.02350 1.79134 A36 1.75997 -0.00223 0.00000 -0.07352 -0.07403 1.68595 A37 1.88056 0.00055 0.00000 0.00785 0.00567 1.88622 A38 2.12874 0.00070 0.00000 0.01472 0.01186 2.14060 A39 2.15970 0.00063 0.00000 0.02063 0.02146 2.18117 A40 1.74287 0.00377 0.00000 0.06161 0.06109 1.80395 A41 2.08499 -0.00278 0.00000 -0.03812 -0.03957 2.04542 A42 1.51198 -0.00349 0.00000 -0.06257 -0.06131 1.45066 A43 1.84054 -0.00049 0.00000 0.00355 0.00422 1.84476 A44 2.22822 0.00072 0.00000 0.00754 0.00822 2.23644 A45 2.02602 0.00140 0.00000 0.01388 0.01170 2.03772 A46 1.90733 0.00071 0.00000 0.00394 0.00229 1.90962 A47 2.35619 -0.00123 0.00000 -0.00605 -0.00560 2.35059 A48 2.01964 0.00053 0.00000 0.00238 0.00287 2.02251 A49 1.87290 -0.00004 0.00000 0.00657 0.00628 1.87918 D1 0.62504 -0.00270 0.00000 -0.05985 -0.05976 0.56527 D2 -2.63578 -0.00423 0.00000 -0.11145 -0.11168 -2.74746 D3 -2.95676 0.00105 0.00000 0.00620 0.00667 -2.95009 D4 0.06561 -0.00048 0.00000 -0.04540 -0.04524 0.02037 D5 -1.17469 0.00161 0.00000 -0.02853 -0.02694 -1.20163 D6 1.84768 0.00008 0.00000 -0.08013 -0.07885 1.76883 D7 -0.36418 0.00057 0.00000 -0.01481 -0.01466 -0.37884 D8 -2.50703 0.00030 0.00000 -0.02381 -0.02308 -2.53012 D9 1.75801 0.00165 0.00000 0.00465 0.00504 1.76305 D10 -3.09599 -0.00253 0.00000 -0.07512 -0.07555 3.11165 D11 1.04435 -0.00280 0.00000 -0.08412 -0.08398 0.96037 D12 -0.97379 -0.00145 0.00000 -0.05567 -0.05585 -1.02965 D13 1.23725 0.00002 0.00000 -0.02319 -0.02414 1.21311 D14 -0.90560 -0.00025 0.00000 -0.03220 -0.03257 -0.93817 D15 -2.92374 0.00110 0.00000 -0.00374 -0.00445 -2.92819 D16 -2.70038 -0.00109 0.00000 -0.08558 -0.08689 -2.78727 D17 1.68501 -0.00120 0.00000 -0.08930 -0.08839 1.59662 D18 -0.54807 -0.00148 0.00000 -0.09252 -0.09134 -0.63941 D19 1.49454 -0.00257 0.00000 -0.09484 -0.09549 1.39905 D20 -0.40325 -0.00268 0.00000 -0.09856 -0.09699 -0.50024 D21 -2.63634 -0.00295 0.00000 -0.10178 -0.09994 -2.73628 D22 -0.58912 -0.00155 0.00000 -0.07985 -0.08154 -0.67066 D23 -2.48691 -0.00166 0.00000 -0.08358 -0.08304 -2.56995 D24 1.56319 -0.00193 0.00000 -0.08680 -0.08598 1.47721 D25 -0.07691 0.00009 0.00000 0.05540 0.05557 -0.02134 D26 2.97145 -0.00158 0.00000 0.01404 0.01367 2.98513 D27 -3.09913 0.00159 0.00000 0.10789 0.10871 -2.99042 D28 -0.05077 -0.00009 0.00000 0.06652 0.06681 0.01604 D29 -0.69669 0.00224 0.00000 0.00506 0.00571 -0.69098 D30 2.98934 -0.00204 0.00000 -0.08002 -0.08091 2.90843 D31 1.11741 -0.00117 0.00000 -0.02710 -0.02842 1.08899 D32 2.53807 0.00400 0.00000 0.04633 0.04747 2.58554 D33 -0.05910 -0.00028 0.00000 -0.03875 -0.03914 -0.09824 D34 -1.93103 0.00059 0.00000 0.01416 0.01335 -1.91767 D35 0.89916 -0.00259 0.00000 -0.07709 -0.07671 0.82245 D36 3.07758 -0.00226 0.00000 -0.08590 -0.08633 2.99125 D37 -1.14805 -0.00337 0.00000 -0.10461 -0.10502 -1.25307 D38 -2.79113 0.00188 0.00000 0.01745 0.01823 -2.77290 D39 -0.61271 0.00221 0.00000 0.00865 0.00861 -0.60410 D40 1.44485 0.00110 0.00000 -0.01007 -0.01008 1.43477 D41 -0.94842 -0.00054 0.00000 -0.05227 -0.04992 -0.99834 D42 1.23000 -0.00022 0.00000 -0.06107 -0.05955 1.17046 D43 -2.99562 -0.00133 0.00000 -0.07978 -0.07824 -3.07386 D44 -0.37993 -0.00261 0.00000 -0.07602 -0.07561 -0.45554 D45 -2.37189 -0.00341 0.00000 -0.10642 -0.10409 -2.47598 D46 1.84829 -0.00226 0.00000 -0.07557 -0.07611 1.77218 D47 1.67985 -0.00151 0.00000 -0.06550 -0.06576 1.61409 D48 -0.31212 -0.00230 0.00000 -0.09590 -0.09424 -0.40635 D49 -2.37512 -0.00116 0.00000 -0.06505 -0.06626 -2.44138 D50 -2.49296 -0.00260 0.00000 -0.08505 -0.08501 -2.57798 D51 1.79826 -0.00339 0.00000 -0.11545 -0.11350 1.68477 D52 -0.26474 -0.00225 0.00000 -0.08459 -0.08552 -0.35026 D53 -0.36151 0.00073 0.00000 0.07026 0.07089 -0.29062 D54 1.77135 0.00101 0.00000 0.07661 0.07656 1.84790 D55 -2.48303 0.00076 0.00000 0.06448 0.06450 -2.41852 D56 -2.56515 0.00127 0.00000 0.09387 0.09466 -2.47049 D57 -0.43230 0.00155 0.00000 0.10022 0.10033 -0.33197 D58 1.59651 0.00129 0.00000 0.08809 0.08828 1.68479 D59 1.65956 0.00128 0.00000 0.09681 0.09753 1.75709 D60 -2.49077 0.00156 0.00000 0.10316 0.10320 -2.38757 D61 -0.46196 0.00131 0.00000 0.09103 0.09115 -0.37081 D62 -1.51017 -0.00327 0.00000 -0.11573 -0.11500 -1.62517 D63 0.28426 -0.00282 0.00000 -0.09870 -0.09947 0.18479 D64 2.94634 0.00099 0.00000 -0.00935 -0.00940 2.93694 D65 1.74865 -0.00364 0.00000 -0.19637 -0.19544 1.55321 D66 -2.74010 -0.00320 0.00000 -0.17934 -0.17991 -2.92001 D67 -0.07802 0.00061 0.00000 -0.08998 -0.08984 -0.16786 D68 -0.23521 0.00332 0.00000 0.07606 0.07659 -0.15863 D69 2.81557 0.00338 0.00000 0.13813 0.13878 2.95435 D70 -0.69445 0.00087 0.00000 0.06763 0.07092 -0.62353 D71 1.47798 -0.00071 0.00000 0.05467 0.05723 1.53521 D72 -2.32406 0.00224 0.00000 0.09792 0.09988 -2.22418 D73 -2.38278 0.00315 0.00000 0.09198 0.09291 -2.28987 D74 -0.21036 0.00158 0.00000 0.07903 0.07922 -0.13114 D75 2.27079 0.00452 0.00000 0.12228 0.12187 2.39266 D76 1.24886 -0.00076 0.00000 0.00277 0.00364 1.25250 D77 -2.86190 -0.00234 0.00000 -0.01019 -0.01005 -2.87195 D78 -0.38075 0.00060 0.00000 0.03306 0.03260 -0.34816 D79 2.00902 0.00350 0.00000 0.02718 0.02525 2.03427 D80 -1.12427 0.00198 0.00000 -0.01726 -0.01851 -1.14278 D81 0.06973 0.00053 0.00000 -0.03328 -0.03334 0.03639 D82 -3.06356 -0.00098 0.00000 -0.07772 -0.07710 -3.14067 D83 -2.50064 -0.00182 0.00000 -0.06844 -0.06915 -2.56979 D84 0.64925 -0.00333 0.00000 -0.11288 -0.11291 0.53634 D85 0.10602 -0.00221 0.00000 -0.02698 -0.02752 0.07850 D86 -3.04209 -0.00103 0.00000 0.00786 0.00702 -3.03507 Item Value Threshold Converged? Maximum Force 0.016817 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.480786 0.001800 NO RMS Displacement 0.094894 0.001200 NO Predicted change in Energy=-1.209481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.504274 -0.658671 1.037112 2 6 0 -3.250798 -0.954390 0.475036 3 6 0 -2.433355 0.132011 0.096504 4 6 0 -2.941881 1.446571 0.283960 5 6 0 -4.389914 1.659162 -0.023858 6 6 0 -5.263489 0.563928 0.607643 7 1 0 -2.862357 -1.984323 0.486842 8 1 0 -5.120453 -1.436080 1.517988 9 1 0 -2.257042 2.306202 0.209689 10 1 0 -4.737428 2.674331 0.296846 11 1 0 -4.489583 1.610624 -1.147574 12 1 0 -5.816088 0.977054 1.498638 13 1 0 -6.062959 0.247318 -0.119140 14 1 0 -1.388911 -0.027952 -0.211161 15 6 0 -4.518683 -0.028733 3.652220 16 6 0 -3.334526 0.092250 2.751716 17 6 0 -3.163109 1.457385 2.434530 18 6 0 -4.366162 2.159712 2.997530 19 8 0 -5.189359 1.219954 3.668857 20 1 0 -2.547205 -0.664858 2.707857 21 1 0 -2.231593 2.030366 2.395630 22 8 0 -4.750534 3.323101 3.024609 23 8 0 -4.993403 -0.906276 4.364346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405198 0.000000 3 C 2.408034 1.411300 0.000000 4 C 2.727701 2.428282 1.421902 0.000000 5 C 2.551683 2.894328 2.484914 1.495576 0.000000 6 C 1.501865 2.524638 2.908173 2.504734 1.536706 7 H 2.180836 1.100812 2.194374 3.437807 3.983620 8 H 1.102399 2.194398 3.420529 3.818203 3.534331 9 H 3.811187 3.418979 2.184262 1.101583 2.241059 10 H 3.422171 3.925485 3.436899 2.175213 1.119904 11 H 3.150042 3.278223 2.821719 2.114612 1.129170 12 H 2.146965 3.370304 3.758053 3.155464 2.194821 13 H 2.141782 3.115349 3.637832 3.367763 2.191224 14 H 3.414891 2.189927 1.100504 2.197971 3.447819 15 C 2.689948 3.543850 4.125233 4.001000 4.047113 16 C 2.207275 2.507137 2.804255 2.842213 3.357510 17 C 2.868657 3.108692 2.784874 2.161945 2.754893 18 C 3.435927 4.159885 4.032774 3.146524 3.062663 19 O 3.305246 4.322763 4.641216 4.069403 3.803704 20 H 2.573237 2.358890 2.732605 3.238700 4.032235 21 H 3.773800 3.692727 2.988385 2.303145 3.263444 22 O 4.457050 5.200621 4.911840 3.782029 3.491689 23 O 3.372097 4.262125 5.083932 5.137526 5.118790 6 7 8 9 10 6 C 0.000000 7 H 3.503371 0.000000 8 H 2.202094 2.542210 0.000000 9 H 3.497514 4.341868 4.890341 0.000000 10 H 2.197074 5.025440 4.305040 2.509069 0.000000 11 H 2.185243 4.271161 4.097025 2.703744 1.810869 12 H 1.126903 4.303256 2.511473 4.011836 2.342767 13 H 1.125882 3.948581 2.530283 4.339601 2.796510 14 H 4.004137 2.546692 4.347089 2.525676 4.332778 15 C 3.189895 4.072759 2.626347 4.734760 4.314272 16 C 2.922401 3.108819 2.654696 3.538991 3.829056 17 C 2.923589 3.966017 3.611562 2.547815 2.920467 18 C 3.010528 5.073265 3.960773 3.498843 2.774233 19 O 3.131596 5.080113 3.418406 4.663074 3.699988 20 H 3.646781 2.602540 2.938056 3.892587 4.664787 21 H 3.813099 4.489885 4.596957 2.203423 3.331485 22 O 3.703765 6.178529 5.005651 3.895556 2.803884 23 O 4.043174 4.553963 2.898031 5.921896 5.425018 11 12 13 14 15 11 H 0.000000 12 H 3.027121 0.000000 13 H 2.322023 1.791834 0.000000 14 H 3.629871 4.851118 4.683051 0.000000 15 C 5.072116 2.707911 4.084624 4.972041 0.000000 16 C 4.340977 2.917402 3.963611 3.546619 1.492572 17 C 3.822889 2.853928 4.049027 3.514781 2.351361 18 C 4.183135 2.397424 4.031130 4.893424 2.289361 19 O 4.882654 2.271924 4.007258 5.572720 1.417498 20 H 4.880061 3.852750 4.602663 3.204366 2.276664 21 H 4.222440 3.842221 4.917591 3.426682 3.324107 22 O 4.517497 2.994649 4.589778 5.744586 3.417959 23 O 6.080286 3.526474 4.751460 5.890592 1.225791 16 17 18 19 20 16 C 0.000000 17 C 1.411944 0.000000 18 C 2.323596 1.502521 0.000000 19 O 2.356537 2.384455 1.418266 0.000000 20 H 1.093165 2.226648 3.372049 3.384821 0.000000 21 H 2.258219 1.094322 2.221575 3.320580 2.731544 22 O 3.538071 2.519724 1.225540 2.242956 4.567145 23 O 2.519821 3.558238 3.414952 2.245653 2.964139 21 22 23 21 H 0.000000 22 O 2.900317 0.000000 23 O 4.486346 4.443142 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871790 -1.218612 0.831813 2 6 0 -1.892877 -1.470035 -0.100254 3 6 0 -2.393481 -0.371390 -0.831105 4 6 0 -1.851882 0.914496 -0.557294 5 6 0 -1.569411 1.235460 0.875863 6 6 0 -0.816845 0.088795 1.568877 7 1 0 -2.167742 -2.503222 -0.362478 8 1 0 -0.309076 -2.038066 1.308396 9 1 0 -2.055131 1.745114 -1.251736 10 1 0 -1.006252 2.197607 0.982214 11 1 0 -2.571565 1.376917 1.376564 12 1 0 0.263181 0.372324 1.720755 13 1 0 -1.232261 -0.069939 2.603209 14 1 0 -3.084762 -0.522170 -1.674021 15 6 0 1.622853 -1.028020 -0.156239 16 6 0 0.373936 -0.810148 -0.943963 17 6 0 0.207219 0.580177 -1.125044 18 6 0 1.266527 1.230021 -0.280568 19 8 0 2.058460 0.227895 0.335926 20 1 0 -0.062109 -1.582049 -1.583529 21 1 0 -0.094341 1.112139 -2.032578 22 8 0 1.594000 2.388145 -0.049361 23 8 0 2.331859 -1.990179 0.116021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2310237 0.8578058 0.6548709 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6733979386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998992 -0.035696 -0.013822 0.023432 Ang= -5.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.346497710916E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009462991 0.004882923 -0.012555160 2 6 -0.004857293 0.017589942 -0.003848108 3 6 -0.015452005 0.012131126 0.007527216 4 6 0.000172229 -0.025418206 -0.009151886 5 6 0.001093421 -0.011918825 0.004213755 6 6 0.006703077 -0.000282585 0.000889476 7 1 0.000215720 0.002192856 -0.000770379 8 1 0.002707292 -0.000694859 0.000305720 9 1 -0.002633198 -0.000377184 -0.001811848 10 1 0.000366359 -0.000989068 0.002106926 11 1 -0.001480956 0.000791962 0.002324320 12 1 0.000132393 0.000353595 -0.002009657 13 1 0.003101660 -0.000076267 -0.000832228 14 1 -0.002208355 0.000290965 0.002660939 15 6 -0.002995864 0.002049262 -0.000274827 16 6 -0.006843124 0.006435115 0.009488759 17 6 -0.003491874 -0.003851766 0.010187892 18 6 -0.002600430 0.004261862 -0.002137420 19 8 0.010650282 0.000029380 0.001354695 20 1 -0.001806698 -0.000305508 0.003929267 21 1 0.001475479 -0.002843898 -0.000095520 22 8 0.003603592 -0.013069096 -0.001161335 23 8 0.004685301 0.008818274 -0.010340597 ------------------------------------------------------------------- Cartesian Forces: Max 0.025418206 RMS 0.006538722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026387771 RMS 0.004111162 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10862 -0.00361 0.00465 0.00602 0.00827 Eigenvalues --- 0.00995 0.01488 0.01754 0.01931 0.02504 Eigenvalues --- 0.02869 0.03335 0.03451 0.03536 0.03756 Eigenvalues --- 0.04725 0.04908 0.05107 0.05803 0.06585 Eigenvalues --- 0.07157 0.07338 0.07752 0.07858 0.08235 Eigenvalues --- 0.08623 0.08928 0.09413 0.09808 0.10628 Eigenvalues --- 0.11966 0.12398 0.14037 0.14767 0.15768 Eigenvalues --- 0.16042 0.19800 0.21819 0.24435 0.24990 Eigenvalues --- 0.25593 0.26724 0.27915 0.28619 0.29999 Eigenvalues --- 0.32918 0.34476 0.35175 0.37137 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37250 0.37298 0.37544 0.37651 0.39826 Eigenvalues --- 0.54877 0.80221 0.823901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.58146 0.56151 0.17420 -0.15192 -0.13992 R1 R5 D83 D2 D72 1 -0.13240 0.13160 -0.12969 -0.11790 0.11622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.13503 -0.13240 0.01099 -0.10862 2 R2 -0.06113 -0.04600 0.01105 -0.00361 3 R3 0.01346 -0.00395 -0.00040 0.00465 4 R4 -0.31801 0.56151 -0.00026 0.00602 5 R5 -0.11466 0.13160 -0.00123 0.00827 6 R6 0.01280 -0.00114 0.00175 0.00995 7 R7 0.05175 -0.15192 0.00134 0.01488 8 R8 0.01267 0.00031 -0.00017 0.01754 9 R9 0.03597 -0.03032 0.00051 0.01931 10 R10 0.01312 -0.00220 0.00094 0.02504 11 R11 -0.35505 0.58146 0.00075 0.02869 12 R12 0.00149 -0.01187 -0.00060 0.03335 13 R13 0.02073 0.00038 0.00001 0.03451 14 R14 0.02458 0.00101 0.00035 0.03536 15 R15 0.02364 0.00360 0.00141 0.03756 16 R16 0.02322 0.00343 -0.00158 0.04725 17 R17 -0.00973 -0.00606 0.00115 0.04908 18 R18 0.00519 -0.00826 -0.00041 0.05107 19 R19 -0.01355 0.00611 -0.00072 0.05803 20 R20 0.11809 -0.13992 0.00246 0.06585 21 R21 0.00962 -0.00560 0.00082 0.07157 22 R22 -0.02851 -0.00691 -0.00451 0.07338 23 R23 0.01010 -0.01195 -0.00227 0.07752 24 R24 -0.01703 -0.00857 -0.00106 0.07858 25 R25 -0.01365 0.00437 -0.00031 0.08235 26 A1 0.01184 0.02660 -0.00062 0.08623 27 A2 -0.00357 -0.01890 0.00759 0.08928 28 A3 -0.06705 -0.02580 0.00068 0.09413 29 A4 0.03677 0.02273 -0.00194 0.09808 30 A5 -0.02343 -0.02431 -0.00302 0.10628 31 A6 -0.03771 -0.03673 -0.00011 0.11966 32 A7 0.05616 0.02114 -0.00075 0.12398 33 A8 -0.03456 -0.00080 0.00132 0.14037 34 A9 -0.02615 -0.02456 -0.00150 0.14767 35 A10 -0.02305 -0.00934 0.00056 0.15768 36 A11 0.00826 -0.02049 0.00093 0.16042 37 A12 0.01093 0.02762 -0.00129 0.19800 38 A13 0.04021 0.03310 0.00131 0.21819 39 A14 0.03548 0.02355 -0.00092 0.24435 40 A15 -0.04240 -0.02957 0.00047 0.24990 41 A16 -0.01412 -0.01389 -0.00586 0.25593 42 A17 -0.05471 -0.03277 0.00103 0.26724 43 A18 -0.03949 -0.03244 0.00036 0.27915 44 A19 0.04139 0.03451 -0.00333 0.28619 45 A20 -0.02819 -0.00900 -0.00117 0.29999 46 A21 0.00566 -0.01645 -0.00685 0.32918 47 A22 0.00435 0.00093 -0.02345 0.34476 48 A23 -0.02058 -0.01295 -0.00018 0.35175 49 A24 -0.00463 0.00066 -0.00344 0.37137 50 A25 -0.01539 -0.00538 -0.00026 0.37229 51 A26 0.02936 0.01087 -0.00032 0.37230 52 A27 -0.01658 -0.00774 -0.00003 0.37230 53 A28 0.00152 0.01244 -0.00001 0.37230 54 A29 0.02078 -0.00698 0.00032 0.37230 55 A30 -0.02040 -0.00320 0.00151 0.37233 56 A31 -0.00035 0.00623 0.00140 0.37250 57 A32 0.03705 -0.00560 -0.00333 0.37298 58 A33 -0.03648 -0.00082 0.00491 0.37544 59 A34 -0.04207 -0.04516 -0.00360 0.37651 60 A35 0.03632 -0.03356 0.00017 0.39826 61 A36 -0.10088 -0.02737 -0.03529 0.54877 62 A37 -0.02206 0.01028 -0.00075 0.80221 63 A38 0.02420 0.00609 -0.01937 0.82390 64 A39 0.04425 0.02629 0.000001000.00000 65 A40 0.02532 -0.03248 0.000001000.00000 66 A41 -0.02911 -0.01156 0.000001000.00000 67 A42 -0.06959 -0.06712 0.000001000.00000 68 A43 0.01308 0.02800 0.000001000.00000 69 A44 0.02471 0.01939 0.000001000.00000 70 A45 0.00789 0.02162 0.000001000.00000 71 A46 -0.01578 -0.00913 0.000001000.00000 72 A47 0.04391 0.01540 0.000001000.00000 73 A48 -0.02799 -0.00572 0.000001000.00000 74 A49 0.05254 -0.02365 0.000001000.00000 75 D1 -0.05385 -0.08822 0.000001000.00000 76 D2 -0.08566 -0.11790 0.000001000.00000 77 D3 0.09742 0.01363 0.000001000.00000 78 D4 0.06562 -0.01605 0.000001000.00000 79 D5 0.01216 -0.04560 0.000001000.00000 80 D6 -0.01965 -0.07527 0.000001000.00000 81 D7 0.07926 0.07021 0.000001000.00000 82 D8 0.06574 0.04954 0.000001000.00000 83 D9 0.08319 0.05172 0.000001000.00000 84 D10 -0.05412 -0.01624 0.000001000.00000 85 D11 -0.06764 -0.03691 0.000001000.00000 86 D12 -0.05019 -0.03472 0.000001000.00000 87 D13 -0.01129 0.03135 0.000001000.00000 88 D14 -0.02481 0.01068 0.000001000.00000 89 D15 -0.00736 0.01287 0.000001000.00000 90 D16 -0.12792 0.05820 0.000001000.00000 91 D17 -0.09852 0.06193 0.000001000.00000 92 D18 -0.11989 0.05479 0.000001000.00000 93 D19 -0.12616 0.03665 0.000001000.00000 94 D20 -0.09675 0.04037 0.000001000.00000 95 D21 -0.11813 0.03324 0.000001000.00000 96 D22 -0.14425 0.03368 0.000001000.00000 97 D23 -0.11485 0.03741 0.000001000.00000 98 D24 -0.13623 0.03027 0.000001000.00000 99 D25 -0.03532 0.01432 0.000001000.00000 100 D26 -0.06674 -0.00193 0.000001000.00000 101 D27 -0.00248 0.04172 0.000001000.00000 102 D28 -0.03390 0.02548 0.000001000.00000 103 D29 0.12971 0.07956 0.000001000.00000 104 D30 -0.00758 -0.01475 0.000001000.00000 105 D31 0.05451 0.03478 0.000001000.00000 106 D32 0.16129 0.09966 0.000001000.00000 107 D33 0.02400 0.00536 0.000001000.00000 108 D34 0.08609 0.05489 0.000001000.00000 109 D35 -0.09156 -0.07986 0.000001000.00000 110 D36 -0.07588 -0.05950 0.000001000.00000 111 D37 -0.09311 -0.07332 0.000001000.00000 112 D38 0.05779 0.02362 0.000001000.00000 113 D39 0.07348 0.04399 0.000001000.00000 114 D40 0.05625 0.03017 0.000001000.00000 115 D41 -0.02260 -0.03592 0.000001000.00000 116 D42 -0.00692 -0.01555 0.000001000.00000 117 D43 -0.02415 -0.02937 0.000001000.00000 118 D44 -0.10992 0.03746 0.000001000.00000 119 D45 -0.12853 0.03105 0.000001000.00000 120 D46 -0.09812 0.04252 0.000001000.00000 121 D47 -0.09137 0.05703 0.000001000.00000 122 D48 -0.10998 0.05062 0.000001000.00000 123 D49 -0.07957 0.06209 0.000001000.00000 124 D50 -0.12493 0.02963 0.000001000.00000 125 D51 -0.14354 0.02322 0.000001000.00000 126 D52 -0.11313 0.03469 0.000001000.00000 127 D53 0.01782 0.01557 0.000001000.00000 128 D54 0.04642 0.03548 0.000001000.00000 129 D55 0.03460 0.03473 0.000001000.00000 130 D56 0.02095 0.00133 0.000001000.00000 131 D57 0.04955 0.02124 0.000001000.00000 132 D58 0.03774 0.02048 0.000001000.00000 133 D59 0.03655 0.00784 0.000001000.00000 134 D60 0.06515 0.02775 0.000001000.00000 135 D61 0.05334 0.02699 0.000001000.00000 136 D62 -0.15595 -0.01050 0.000001000.00000 137 D63 -0.13413 -0.06033 0.000001000.00000 138 D64 -0.01101 0.05084 0.000001000.00000 139 D65 -0.16311 -0.00378 0.000001000.00000 140 D66 -0.14129 -0.05360 0.000001000.00000 141 D67 -0.01817 0.05756 0.000001000.00000 142 D68 0.16046 0.04787 0.000001000.00000 143 D69 0.16763 0.04249 0.000001000.00000 144 D70 0.01855 0.00843 0.000001000.00000 145 D71 0.00407 -0.00765 0.000001000.00000 146 D72 0.08235 0.11622 0.000001000.00000 147 D73 0.05706 0.06641 0.000001000.00000 148 D74 0.04259 0.05033 0.000001000.00000 149 D75 0.12086 0.17420 0.000001000.00000 150 D76 -0.06350 -0.04223 0.000001000.00000 151 D77 -0.07797 -0.05830 0.000001000.00000 152 D78 0.00030 0.06557 0.000001000.00000 153 D79 0.08341 -0.05115 0.000001000.00000 154 D80 0.08783 -0.03076 0.000001000.00000 155 D81 0.05854 -0.02371 0.000001000.00000 156 D82 0.06296 -0.00332 0.000001000.00000 157 D83 -0.01595 -0.12969 0.000001000.00000 158 D84 -0.01154 -0.10930 0.000001000.00000 159 D85 -0.13921 -0.01415 0.000001000.00000 160 D86 -0.14430 -0.03077 0.000001000.00000 RFO step: Lambda0=1.101180640D-03 Lambda=-1.60100448D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12543262 RMS(Int)= 0.00570010 Iteration 2 RMS(Cart)= 0.00754094 RMS(Int)= 0.00157408 Iteration 3 RMS(Cart)= 0.00001510 RMS(Int)= 0.00157404 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65544 -0.01372 0.00000 -0.00077 -0.00043 2.65501 R2 2.83811 -0.01145 0.00000 -0.03692 -0.03685 2.80126 R3 2.08323 -0.00089 0.00000 -0.00038 -0.00038 2.08285 R4 4.17114 0.00424 0.00000 -0.05053 -0.05116 4.11998 R5 2.66697 -0.01553 0.00000 -0.09838 -0.09831 2.56866 R6 2.08023 -0.00198 0.00000 -0.00521 -0.00521 2.07503 R7 2.68701 -0.02639 0.00000 -0.07603 -0.07632 2.61069 R8 2.07965 -0.00288 0.00000 -0.00989 -0.00989 2.06976 R9 2.82623 -0.00830 0.00000 -0.02044 -0.01965 2.80658 R10 2.08169 -0.00181 0.00000 -0.00498 -0.00498 2.07671 R11 4.08548 0.00377 0.00000 -0.10644 -0.10656 3.97893 R12 2.90395 -0.01500 0.00000 -0.05953 -0.05860 2.84535 R13 2.11631 -0.00041 0.00000 0.00164 0.00164 2.11795 R14 2.13382 -0.00222 0.00000 -0.00891 -0.00891 2.12491 R15 2.12954 -0.00152 0.00000 -0.00513 -0.00513 2.12441 R16 2.12761 -0.00164 0.00000 -0.00515 -0.00515 2.12246 R17 2.82055 -0.01017 0.00000 -0.04572 -0.04630 2.77425 R18 2.67868 -0.00725 0.00000 -0.03133 -0.03055 2.64813 R19 2.31641 -0.01413 0.00000 -0.02866 -0.02866 2.28775 R20 2.66819 -0.01161 0.00000 0.01840 0.01640 2.68459 R21 2.06578 -0.00125 0.00000 -0.00198 -0.00198 2.06380 R22 2.83935 -0.00879 0.00000 -0.03739 -0.03747 2.80188 R23 2.06797 -0.00023 0.00000 0.00464 0.00464 2.07261 R24 2.68013 -0.00802 0.00000 -0.03056 -0.02951 2.65062 R25 2.31593 -0.01356 0.00000 -0.02738 -0.02738 2.28856 A1 2.10350 -0.00184 0.00000 -0.01648 -0.01765 2.08585 A2 2.12312 0.00163 0.00000 0.01553 0.01582 2.13894 A3 1.48025 0.00146 0.00000 0.06289 0.06339 1.54364 A4 2.00012 -0.00002 0.00000 -0.00952 -0.00894 1.99118 A5 1.78553 0.00139 0.00000 0.00635 0.00309 1.78862 A6 1.76938 -0.00220 0.00000 -0.03984 -0.03789 1.73148 A7 2.05100 0.00131 0.00000 -0.00024 -0.00079 2.05021 A8 2.10293 0.00052 0.00000 0.00493 0.00486 2.10779 A9 2.11614 -0.00182 0.00000 -0.01082 -0.01112 2.10502 A10 2.05914 0.00221 0.00000 0.00831 0.00721 2.06635 A11 2.10924 -0.00116 0.00000 0.00398 0.00434 2.11358 A12 2.10675 -0.00096 0.00000 -0.01129 -0.01074 2.09600 A13 2.03818 -0.00036 0.00000 0.01285 0.01261 2.05078 A14 2.08314 0.00042 0.00000 -0.01950 -0.01946 2.06368 A15 1.74402 0.00113 0.00000 0.03455 0.03261 1.77663 A16 2.06817 -0.00039 0.00000 0.00078 0.00125 2.06942 A17 1.67594 0.00084 0.00000 -0.00017 -0.00141 1.67453 A18 1.69792 -0.00123 0.00000 -0.02083 -0.01867 1.67925 A19 1.94390 0.00082 0.00000 0.00392 0.00143 1.94534 A20 1.95019 0.00018 0.00000 -0.01153 -0.01088 1.93931 A21 1.85894 0.00011 0.00000 0.02676 0.02748 1.88642 A22 1.93048 -0.00033 0.00000 -0.01292 -0.01264 1.91785 A23 1.90514 -0.00124 0.00000 -0.00256 -0.00171 1.90342 A24 1.87188 0.00042 0.00000 -0.00222 -0.00255 1.86933 A25 1.99361 -0.00191 0.00000 0.00115 -0.00150 1.99211 A26 1.89677 0.00073 0.00000 0.01050 0.01142 1.90819 A27 1.89086 0.00117 0.00000 -0.00402 -0.00337 1.88749 A28 1.92026 0.00108 0.00000 -0.00176 -0.00179 1.91847 A29 1.91645 -0.00116 0.00000 -0.01131 -0.00976 1.90669 A30 1.83929 0.00028 0.00000 0.00598 0.00558 1.84487 A31 1.88710 0.00080 0.00000 0.01260 0.01022 1.89731 A32 2.36854 -0.00137 0.00000 -0.01423 -0.01310 2.35545 A33 2.02705 0.00056 0.00000 0.00186 0.00309 2.03014 A34 1.59144 0.00190 0.00000 0.01109 0.01519 1.60663 A35 1.79134 -0.00227 0.00000 0.00655 -0.00023 1.79111 A36 1.68595 -0.00005 0.00000 -0.02759 -0.02578 1.66017 A37 1.88622 -0.00027 0.00000 0.00105 -0.00145 1.88477 A38 2.14060 0.00043 0.00000 -0.00750 -0.00705 2.13355 A39 2.18117 0.00006 0.00000 0.01163 0.01388 2.19505 A40 1.80395 -0.00115 0.00000 0.05371 0.04914 1.85310 A41 2.04542 -0.00214 0.00000 -0.05977 -0.05726 1.98816 A42 1.45066 0.00210 0.00000 0.02398 0.02604 1.47670 A43 1.84476 0.00158 0.00000 -0.00392 -0.00385 1.84091 A44 2.23644 -0.00123 0.00000 -0.00519 -0.00505 2.23139 A45 2.03772 -0.00002 0.00000 -0.00678 -0.00719 2.03053 A46 1.90962 -0.00092 0.00000 0.00475 0.00274 1.91236 A47 2.35059 0.00059 0.00000 -0.00792 -0.00754 2.34305 A48 2.02251 0.00032 0.00000 0.00168 0.00217 2.02468 A49 1.87918 -0.00084 0.00000 0.00917 0.00814 1.88732 D1 0.56527 0.00107 0.00000 0.00718 0.00699 0.57227 D2 -2.74746 0.00094 0.00000 -0.03359 -0.03500 -2.78246 D3 -2.95009 0.00032 0.00000 -0.02829 -0.02785 -2.97794 D4 0.02037 0.00019 0.00000 -0.06905 -0.06984 -0.04948 D5 -1.20163 -0.00134 0.00000 -0.03645 -0.03210 -1.23373 D6 1.76883 -0.00147 0.00000 -0.07722 -0.07409 1.69474 D7 -0.37884 0.00057 0.00000 -0.09684 -0.09708 -0.47592 D8 -2.53012 -0.00006 0.00000 -0.10333 -0.10242 -2.63254 D9 1.76305 -0.00136 0.00000 -0.11366 -0.11313 1.64992 D10 3.11165 0.00090 0.00000 -0.06901 -0.07035 3.04130 D11 0.96037 0.00027 0.00000 -0.07551 -0.07569 0.88468 D12 -1.02965 -0.00103 0.00000 -0.08584 -0.08640 -1.11604 D13 1.21311 0.00270 0.00000 -0.02243 -0.02477 1.18834 D14 -0.93817 0.00207 0.00000 -0.02893 -0.03011 -0.96828 D15 -2.92819 0.00076 0.00000 -0.03926 -0.04082 -2.96901 D16 -2.78727 -0.00425 0.00000 -0.16518 -0.16557 -2.95284 D17 1.59662 -0.00421 0.00000 -0.16960 -0.16780 1.42883 D18 -0.63941 -0.00352 0.00000 -0.17385 -0.17314 -0.81254 D19 1.39905 -0.00268 0.00000 -0.16099 -0.16157 1.23747 D20 -0.50024 -0.00265 0.00000 -0.16541 -0.16380 -0.66404 D21 -2.73628 -0.00196 0.00000 -0.16966 -0.16914 -2.90542 D22 -0.67066 -0.00236 0.00000 -0.13864 -0.13989 -0.81055 D23 -2.56995 -0.00233 0.00000 -0.14306 -0.14212 -2.71207 D24 1.47721 -0.00164 0.00000 -0.14731 -0.14746 1.32975 D25 -0.02134 -0.00070 0.00000 0.06146 0.06173 0.04039 D26 2.98513 -0.00006 0.00000 0.06886 0.06783 3.05296 D27 -2.99042 -0.00081 0.00000 0.10090 0.10199 -2.88843 D28 0.01604 -0.00017 0.00000 0.10830 0.10810 0.12414 D29 -0.69098 0.00086 0.00000 -0.03804 -0.03891 -0.72989 D30 2.90843 0.00173 0.00000 -0.02501 -0.02679 2.88163 D31 1.08899 0.00236 0.00000 -0.01545 -0.01811 1.07088 D32 2.58554 0.00024 0.00000 -0.04666 -0.04616 2.53938 D33 -0.09824 0.00111 0.00000 -0.03363 -0.03404 -0.13228 D34 -1.91767 0.00173 0.00000 -0.02407 -0.02535 -1.94303 D35 0.82245 -0.00034 0.00000 -0.05949 -0.05985 0.76260 D36 2.99125 -0.00003 0.00000 -0.08206 -0.08319 2.90806 D37 -1.25307 0.00063 0.00000 -0.07491 -0.07578 -1.32884 D38 -2.77290 -0.00098 0.00000 -0.07793 -0.07761 -2.85050 D39 -0.60410 -0.00067 0.00000 -0.10051 -0.10094 -0.70504 D40 1.43477 0.00000 0.00000 -0.09336 -0.09353 1.34124 D41 -0.99834 -0.00201 0.00000 -0.10201 -0.09977 -1.09811 D42 1.17046 -0.00170 0.00000 -0.12458 -0.12310 1.04735 D43 -3.07386 -0.00103 0.00000 -0.11743 -0.11570 3.09363 D44 -0.45554 -0.00024 0.00000 -0.12401 -0.12698 -0.58252 D45 -2.47598 -0.00031 0.00000 -0.12538 -0.12464 -2.60062 D46 1.77218 -0.00110 0.00000 -0.12274 -0.12235 1.64983 D47 1.61409 -0.00016 0.00000 -0.10327 -0.10681 1.50728 D48 -0.40635 -0.00023 0.00000 -0.10465 -0.10447 -0.51082 D49 -2.44138 -0.00102 0.00000 -0.10200 -0.10218 -2.54356 D50 -2.57798 -0.00062 0.00000 -0.10657 -0.10932 -2.68729 D51 1.68477 -0.00069 0.00000 -0.10794 -0.10698 1.57779 D52 -0.35026 -0.00148 0.00000 -0.10529 -0.10469 -0.45495 D53 -0.29062 0.00096 0.00000 0.12605 0.12613 -0.16449 D54 1.84790 0.00137 0.00000 0.13930 0.13866 1.98657 D55 -2.41852 0.00166 0.00000 0.13901 0.13880 -2.27973 D56 -2.47049 0.00037 0.00000 0.14772 0.14830 -2.32219 D57 -0.33197 0.00078 0.00000 0.16097 0.16084 -0.17112 D58 1.68479 0.00107 0.00000 0.16068 0.16097 1.84576 D59 1.75709 0.00081 0.00000 0.15961 0.15978 1.91687 D60 -2.38757 0.00122 0.00000 0.17286 0.17232 -2.21525 D61 -0.37081 0.00151 0.00000 0.17257 0.17245 -0.19836 D62 -1.62517 0.00015 0.00000 -0.13486 -0.12992 -1.75509 D63 0.18479 -0.00163 0.00000 -0.12405 -0.12512 0.05967 D64 2.93694 -0.00108 0.00000 -0.10827 -0.10820 2.82874 D65 1.55321 0.00024 0.00000 -0.14335 -0.13898 1.41423 D66 -2.92001 -0.00154 0.00000 -0.13255 -0.13419 -3.05420 D67 -0.16786 -0.00099 0.00000 -0.11677 -0.11727 -0.28513 D68 -0.15863 0.00234 0.00000 0.09574 0.09797 -0.06065 D69 2.95435 0.00222 0.00000 0.10190 0.10470 3.05905 D70 -0.62353 0.00374 0.00000 0.15469 0.15625 -0.46728 D71 1.53521 0.00148 0.00000 0.11127 0.11311 1.64832 D72 -2.22418 0.00225 0.00000 0.08235 0.08444 -2.13974 D73 -2.28987 0.00254 0.00000 0.14013 0.14025 -2.14962 D74 -0.13114 0.00028 0.00000 0.09671 0.09711 -0.03403 D75 2.39266 0.00105 0.00000 0.06779 0.06844 2.46110 D76 1.25250 0.00187 0.00000 0.12932 0.12862 1.38111 D77 -2.87195 -0.00039 0.00000 0.08590 0.08548 -2.78648 D78 -0.34816 0.00038 0.00000 0.05698 0.05681 -0.29135 D79 2.03427 -0.00036 0.00000 -0.00731 -0.01141 2.02286 D80 -1.14278 -0.00086 0.00000 -0.06353 -0.06670 -1.20948 D81 0.03639 0.00113 0.00000 -0.03921 -0.03876 -0.00238 D82 -3.14067 0.00063 0.00000 -0.09543 -0.09405 3.04847 D83 -2.56979 0.00106 0.00000 -0.01468 -0.01469 -2.58448 D84 0.53634 0.00056 0.00000 -0.07090 -0.06998 0.46636 D85 0.07850 -0.00222 0.00000 -0.03826 -0.03893 0.03957 D86 -3.03507 -0.00184 0.00000 0.00640 0.00534 -3.02973 Item Value Threshold Converged? Maximum Force 0.026388 0.000450 NO RMS Force 0.004111 0.000300 NO Maximum Displacement 0.529219 0.001800 NO RMS Displacement 0.124540 0.001200 NO Predicted change in Energy=-1.566271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.431293 -0.699326 1.035706 2 6 0 -3.177108 -0.916611 0.440937 3 6 0 -2.468019 0.177144 0.055555 4 6 0 -2.996467 1.427182 0.313891 5 6 0 -4.450372 1.619010 0.079123 6 6 0 -5.251504 0.458944 0.607845 7 1 0 -2.703426 -1.906674 0.474580 8 1 0 -5.008660 -1.507091 1.514247 9 1 0 -2.331962 2.298958 0.235614 10 1 0 -4.811473 2.573932 0.541577 11 1 0 -4.616541 1.704974 -1.029657 12 1 0 -5.894449 0.796874 1.465879 13 1 0 -5.964133 0.108561 -0.186430 14 1 0 -1.450399 0.081774 -0.338109 15 6 0 -4.634026 0.080384 3.583016 16 6 0 -3.397893 0.077909 2.791058 17 6 0 -3.114345 1.418506 2.416129 18 6 0 -4.233150 2.226146 2.958692 19 8 0 -5.139104 1.386893 3.623769 20 1 0 -2.672495 -0.736661 2.845749 21 1 0 -2.135822 1.911731 2.369819 22 8 0 -4.470483 3.412492 3.012557 23 8 0 -5.259981 -0.756366 4.194276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404970 0.000000 3 C 2.362910 1.359275 0.000000 4 C 2.664916 2.354174 1.381517 0.000000 5 C 2.508007 2.860329 2.451378 1.485178 0.000000 6 C 1.482363 2.494619 2.851706 2.471656 1.505694 7 H 2.181301 1.098058 2.138527 3.350565 3.954573 8 H 1.102197 2.203461 3.379244 3.754960 3.484792 9 H 3.746604 3.331113 2.133782 1.098949 2.230354 10 H 3.332104 3.855537 3.387120 2.158963 1.120773 11 H 3.175012 3.332765 2.850982 2.122953 1.124453 12 H 2.136467 3.372014 3.756795 3.181613 2.164338 13 H 2.120354 3.035140 3.505150 3.285745 2.154866 14 H 3.373902 2.141311 1.095270 2.150710 3.396618 15 C 2.671673 3.604063 4.140524 3.896491 3.831236 16 C 2.180199 2.561423 2.890933 2.849217 3.292005 17 C 2.850462 3.059101 2.744272 2.105558 2.699401 18 C 3.506497 4.163080 3.967657 3.026995 2.950884 19 O 3.398731 4.391580 4.618478 3.943070 3.618390 20 H 2.524087 2.463765 2.943134 3.346263 4.045275 21 H 3.723797 3.578321 2.911179 2.280863 3.269574 22 O 4.562512 5.198767 4.818838 3.660187 3.438316 23 O 3.265966 4.295531 5.078927 4.994873 4.819996 6 7 8 9 10 6 C 0.000000 7 H 3.479455 0.000000 8 H 2.178492 2.560210 0.000000 9 H 3.471013 4.228762 4.825518 0.000000 10 H 2.161295 4.952189 4.199966 2.513403 0.000000 11 H 2.153412 4.355082 4.116135 2.678251 1.806062 12 H 1.124188 4.298194 2.468849 4.057231 2.277084 13 H 1.123156 3.889771 2.532896 4.262467 2.817210 14 H 3.935160 2.486859 4.314735 2.454020 4.275689 15 C 3.062063 4.163891 2.634433 4.628895 3.936956 16 C 2.889201 3.128406 2.595581 3.549587 3.645340 17 C 2.959409 3.872375 3.600130 2.478299 2.780144 18 C 3.112319 5.058761 4.077364 3.321893 2.509553 19 O 3.157455 5.166961 3.583607 4.493495 3.319083 20 H 3.617868 2.644301 2.797164 4.017929 4.565573 21 H 3.862981 4.300502 4.546817 2.177900 3.307581 22 O 3.887940 6.152831 5.170770 3.677586 2.631577 23 O 3.786758 4.657823 2.794514 5.794765 4.963291 11 12 13 14 15 11 H 0.000000 12 H 2.947100 0.000000 13 H 2.252903 1.791300 0.000000 14 H 3.624565 4.849260 4.516361 0.000000 15 C 4.890435 2.565988 3.997337 5.050812 0.000000 16 C 4.327853 2.916471 3.930899 3.685707 1.468069 17 C 3.769894 3.003062 4.075606 3.484451 2.337012 18 C 4.040487 2.651646 4.168004 4.817772 2.270413 19 O 4.693466 2.361177 4.102733 5.568335 1.401331 20 H 4.975909 3.825802 4.554491 3.507179 2.249162 21 H 4.213449 4.023344 4.943865 3.339374 3.326666 22 O 4.390494 3.355794 4.835335 5.607276 3.384540 23 O 5.810480 3.203007 4.520455 5.979791 1.210623 16 17 18 19 20 16 C 0.000000 17 C 1.420624 0.000000 18 C 2.310990 1.482693 0.000000 19 O 2.332093 2.357761 1.402649 0.000000 20 H 1.092116 2.241551 3.350615 3.346483 0.000000 21 H 2.265650 1.096779 2.201003 3.296596 2.743813 22 O 3.509837 2.484112 1.211051 2.218938 4.525047 23 O 2.476369 3.534915 3.387687 2.221181 2.917874 21 22 23 21 H 0.000000 22 O 2.848866 0.000000 23 O 4.495303 4.404445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008989 -1.292320 0.610865 2 6 0 -2.064899 -1.238183 -0.314372 3 6 0 -2.423243 -0.014712 -0.785897 4 6 0 -1.702214 1.087260 -0.368326 5 6 0 -1.321048 1.154308 1.065539 6 6 0 -0.814917 -0.173412 1.563640 7 1 0 -2.443040 -2.153144 -0.789332 8 1 0 -0.550211 -2.241547 0.932312 9 1 0 -1.819925 2.027246 -0.925335 10 1 0 -0.548504 1.947038 1.241287 11 1 0 -2.232975 1.444543 1.655920 12 1 0 0.275114 -0.093536 1.826795 13 1 0 -1.340513 -0.434329 2.521321 14 1 0 -3.181432 0.089794 -1.569380 15 6 0 1.533097 -1.076246 -0.182198 16 6 0 0.357040 -0.775182 -1.007716 17 6 0 0.225573 0.637201 -1.085584 18 6 0 1.320889 1.183252 -0.248631 19 8 0 2.063307 0.127624 0.300816 20 1 0 -0.056174 -1.494844 -1.717685 21 1 0 -0.069604 1.238751 -1.953877 22 8 0 1.734178 2.298424 -0.020097 23 8 0 2.122456 -2.086269 0.131037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554638 0.8774410 0.6708761 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1697550142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998176 -0.046824 -0.003348 0.037960 Ang= -6.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.386245482705E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004380858 -0.006528099 0.007445351 2 6 -0.020145140 -0.031093312 0.011103259 3 6 0.032215833 0.002257679 -0.013264469 4 6 -0.009218470 0.031934899 0.006178766 5 6 -0.000144529 0.009250495 -0.003957771 6 6 -0.012507373 -0.004031010 0.002847332 7 1 -0.001917261 -0.003597746 -0.002618986 8 1 0.003624509 -0.002928613 0.000310924 9 1 -0.001707085 0.005493419 -0.003483347 10 1 0.000436842 0.002429083 -0.000071150 11 1 0.000432869 0.001718684 -0.001366234 12 1 -0.001372162 0.000510684 0.001488905 13 1 -0.001163261 -0.001751321 -0.001824414 14 1 0.005826862 -0.000807405 0.000535000 15 6 0.007106949 0.008511840 -0.002128726 16 6 0.005681249 -0.002770689 -0.017649015 17 6 0.013928841 -0.007273679 -0.005148666 18 6 0.003590533 -0.007473565 -0.000648734 19 8 -0.010785483 0.005465548 0.005777851 20 1 -0.000022112 0.000571682 0.002603899 21 1 0.002411574 -0.004405983 0.003865092 22 8 -0.006259455 0.022816248 -0.001578794 23 8 -0.014394589 -0.018298843 0.011583928 ------------------------------------------------------------------- Cartesian Forces: Max 0.032215833 RMS 0.009848554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035542363 RMS 0.005789270 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10969 -0.00301 0.00537 0.00615 0.00822 Eigenvalues --- 0.01044 0.01495 0.01778 0.01938 0.02542 Eigenvalues --- 0.02928 0.03327 0.03545 0.03548 0.03786 Eigenvalues --- 0.04648 0.04903 0.05103 0.05891 0.06716 Eigenvalues --- 0.07084 0.07294 0.07736 0.07838 0.08221 Eigenvalues --- 0.08598 0.08907 0.09274 0.10097 0.10681 Eigenvalues --- 0.11790 0.12362 0.13948 0.14787 0.15712 Eigenvalues --- 0.16017 0.19899 0.21929 0.24409 0.24947 Eigenvalues --- 0.25501 0.26731 0.27934 0.28662 0.30050 Eigenvalues --- 0.32806 0.35139 0.35893 0.37169 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37234 Eigenvalues --- 0.37253 0.37378 0.37625 0.37803 0.39816 Eigenvalues --- 0.55982 0.80224 0.832021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.58687 0.56261 0.16553 -0.15579 -0.14042 R1 D83 R5 D2 D84 1 -0.13373 -0.12854 0.12427 -0.11557 -0.10885 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.13497 -0.13373 -0.00655 -0.10969 2 R2 -0.05853 -0.04611 0.00839 -0.00301 3 R3 0.00794 -0.00400 -0.00025 0.00537 4 R4 -0.35064 0.56261 0.00020 0.00615 5 R5 -0.11328 0.12427 -0.00081 0.00822 6 R6 0.00692 -0.00139 0.00000 0.01044 7 R7 0.04488 -0.15579 0.00010 0.01495 8 R8 0.00623 -0.00051 0.00036 0.01778 9 R9 0.03705 -0.03380 -0.00030 0.01938 10 R10 0.00714 -0.00290 0.00133 0.02542 11 R11 -0.39290 0.58687 -0.00026 0.02928 12 R12 -0.00212 -0.01563 0.00035 0.03327 13 R13 0.01252 -0.00017 0.00058 0.03545 14 R14 0.01343 0.00105 0.00006 0.03548 15 R15 0.01337 0.00325 0.00169 0.03786 16 R16 0.01311 0.00301 -0.00071 0.04648 17 R17 -0.01135 -0.01040 -0.00017 0.04903 18 R18 0.00615 -0.00957 -0.00150 0.05103 19 R19 -0.01179 0.00378 0.00322 0.05891 20 R20 0.11016 -0.14042 0.00164 0.06716 21 R21 0.00546 -0.00551 -0.00060 0.07084 22 R22 -0.02655 -0.00859 -0.00407 0.07294 23 R23 0.00661 -0.01216 -0.00260 0.07736 24 R24 -0.01207 -0.00931 0.00061 0.07838 25 R25 -0.01168 0.00237 0.00151 0.08221 26 A1 0.00254 0.02921 -0.00021 0.08598 27 A2 -0.00647 -0.01492 0.00391 0.08907 28 A3 -0.02739 -0.03312 -0.00328 0.09274 29 A4 0.03267 0.01979 0.00192 0.10097 30 A5 -0.02079 -0.02181 -0.00265 0.10681 31 A6 -0.02802 -0.03381 0.00065 0.11790 32 A7 0.04795 0.01792 0.00206 0.12362 33 A8 -0.02887 0.00057 0.00053 0.13948 34 A9 -0.02312 -0.02344 0.00342 0.14787 35 A10 -0.02517 -0.00611 -0.00025 0.15712 36 A11 0.01127 -0.02200 0.00070 0.16017 37 A12 0.01179 0.02602 0.00448 0.19899 38 A13 0.02774 0.03299 0.00262 0.21929 39 A14 0.02691 0.02156 -0.00129 0.24409 40 A15 -0.02804 -0.02485 0.00103 0.24947 41 A16 -0.01660 -0.01111 0.00312 0.25501 42 A17 -0.03420 -0.03574 -0.00036 0.26731 43 A18 -0.02076 -0.03370 0.00105 0.27934 44 A19 0.03691 0.02895 0.00320 0.28662 45 A20 -0.02407 -0.00623 -0.00106 0.30050 46 A21 0.00604 -0.01594 -0.00053 0.32806 47 A22 -0.00203 0.00312 0.00112 0.35139 48 A23 -0.01705 -0.01261 0.03393 0.35893 49 A24 -0.00129 0.00100 0.00483 0.37169 50 A25 -0.02193 -0.00365 -0.00028 0.37229 51 A26 0.02421 0.01002 -0.00016 0.37230 52 A27 -0.00803 -0.00786 0.00001 0.37230 53 A28 0.00372 0.01225 -0.00004 0.37230 54 A29 0.01525 -0.00764 0.00098 0.37231 55 A30 -0.01289 -0.00356 -0.00075 0.37234 56 A31 0.00104 0.00232 -0.00124 0.37253 57 A32 0.02012 -0.00298 0.00901 0.37378 58 A33 -0.02097 0.00053 -0.00613 0.37625 59 A34 -0.00347 -0.05145 0.02219 0.37803 60 A35 0.03432 -0.03170 -0.01855 0.39816 61 A36 -0.08457 -0.02070 0.03782 0.55982 62 A37 -0.02789 0.01108 0.00203 0.80224 63 A38 0.01729 0.00653 0.03906 0.83202 64 A39 0.03501 0.02234 0.000001000.00000 65 A40 0.02871 -0.03329 0.000001000.00000 66 A41 -0.03975 -0.00215 0.000001000.00000 67 A42 -0.02530 -0.07548 0.000001000.00000 68 A43 0.01136 0.02386 0.000001000.00000 69 A44 0.00751 0.02687 0.000001000.00000 70 A45 0.00159 0.02255 0.000001000.00000 71 A46 -0.01309 -0.00885 0.000001000.00000 72 A47 0.02703 0.01550 0.000001000.00000 73 A48 -0.01369 -0.00527 0.000001000.00000 74 A49 0.03813 -0.02536 0.000001000.00000 75 D1 -0.00236 -0.08692 0.000001000.00000 76 D2 -0.02605 -0.11557 0.000001000.00000 77 D3 0.08862 0.01694 0.000001000.00000 78 D4 0.06493 -0.01172 0.000001000.00000 79 D5 0.03713 -0.04583 0.000001000.00000 80 D6 0.01344 -0.07449 0.000001000.00000 81 D7 0.03511 0.07688 0.000001000.00000 82 D8 0.02733 0.05574 0.000001000.00000 83 D9 0.03423 0.05893 0.000001000.00000 84 D10 -0.04037 -0.01046 0.000001000.00000 85 D11 -0.04814 -0.03161 0.000001000.00000 86 D12 -0.04125 -0.02842 0.000001000.00000 87 D13 -0.00881 0.03294 0.000001000.00000 88 D14 -0.01659 0.01179 0.000001000.00000 89 D15 -0.00969 0.01499 0.000001000.00000 90 D16 -0.14823 0.06220 0.000001000.00000 91 D17 -0.12254 0.06722 0.000001000.00000 92 D18 -0.13969 0.06006 0.000001000.00000 93 D19 -0.14228 0.04218 0.000001000.00000 94 D20 -0.11659 0.04721 0.000001000.00000 95 D21 -0.13374 0.04004 0.000001000.00000 96 D22 -0.16161 0.03881 0.000001000.00000 97 D23 -0.13593 0.04383 0.000001000.00000 98 D24 -0.15307 0.03667 0.000001000.00000 99 D25 -0.04858 0.01142 0.000001000.00000 100 D26 -0.06647 -0.00516 0.000001000.00000 101 D27 -0.02417 0.03696 0.000001000.00000 102 D28 -0.04206 0.02038 0.000001000.00000 103 D29 0.10374 0.07961 0.000001000.00000 104 D30 0.02421 -0.01337 0.000001000.00000 105 D31 0.05647 0.03416 0.000001000.00000 106 D32 0.12144 0.09965 0.000001000.00000 107 D33 0.04192 0.00667 0.000001000.00000 108 D34 0.07417 0.05421 0.000001000.00000 109 D35 -0.06075 -0.07339 0.000001000.00000 110 D36 -0.05429 -0.05315 0.000001000.00000 111 D37 -0.06584 -0.06508 0.000001000.00000 112 D38 0.03106 0.02894 0.000001000.00000 113 D39 0.03753 0.04918 0.000001000.00000 114 D40 0.02598 0.03726 0.000001000.00000 115 D41 -0.01597 -0.03280 0.000001000.00000 116 D42 -0.00950 -0.01256 0.000001000.00000 117 D43 -0.02105 -0.02448 0.000001000.00000 118 D44 -0.12451 0.04246 0.000001000.00000 119 D45 -0.13521 0.03556 0.000001000.00000 120 D46 -0.12104 0.04485 0.000001000.00000 121 D47 -0.11237 0.06041 0.000001000.00000 122 D48 -0.12308 0.05352 0.000001000.00000 123 D49 -0.10890 0.06280 0.000001000.00000 124 D50 -0.13943 0.03633 0.000001000.00000 125 D51 -0.15014 0.02944 0.000001000.00000 126 D52 -0.13596 0.03872 0.000001000.00000 127 D53 0.02077 0.00671 0.000001000.00000 128 D54 0.03954 0.02671 0.000001000.00000 129 D55 0.03481 0.02494 0.000001000.00000 130 D56 0.02735 -0.00768 0.000001000.00000 131 D57 0.04612 0.01232 0.000001000.00000 132 D58 0.04139 0.01056 0.000001000.00000 133 D59 0.04001 -0.00332 0.000001000.00000 134 D60 0.05879 0.01668 0.000001000.00000 135 D61 0.05405 0.01492 0.000001000.00000 136 D62 -0.14542 -0.00063 0.000001000.00000 137 D63 -0.11359 -0.05054 0.000001000.00000 138 D64 -0.04474 0.05616 0.000001000.00000 139 D65 -0.15414 0.00582 0.000001000.00000 140 D66 -0.12231 -0.04409 0.000001000.00000 141 D67 -0.05346 0.06261 0.000001000.00000 142 D68 0.15367 0.03892 0.000001000.00000 143 D69 0.16122 0.03376 0.000001000.00000 144 D70 0.05303 -0.01509 0.000001000.00000 145 D71 0.02723 -0.02210 0.000001000.00000 146 D72 0.06036 0.10153 0.000001000.00000 147 D73 0.05202 0.04891 0.000001000.00000 148 D74 0.02622 0.04189 0.000001000.00000 149 D75 0.05934 0.16553 0.000001000.00000 150 D76 -0.01435 -0.05814 0.000001000.00000 151 D77 -0.04015 -0.06516 0.000001000.00000 152 D78 -0.00703 0.05848 0.000001000.00000 153 D79 0.09000 -0.04637 0.000001000.00000 154 D80 0.09231 -0.02668 0.000001000.00000 155 D81 0.06888 -0.01985 0.000001000.00000 156 D82 0.07118 -0.00017 0.000001000.00000 157 D83 0.03824 -0.12854 0.000001000.00000 158 D84 0.04054 -0.10885 0.000001000.00000 159 D85 -0.13963 -0.01195 0.000001000.00000 160 D86 -0.14385 -0.02890 0.000001000.00000 RFO step: Lambda0=3.896031803D-04 Lambda=-1.63715097D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11238453 RMS(Int)= 0.00531237 Iteration 2 RMS(Cart)= 0.00692241 RMS(Int)= 0.00135262 Iteration 3 RMS(Cart)= 0.00001999 RMS(Int)= 0.00135251 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65501 0.00018 0.00000 -0.03857 -0.03776 2.61725 R2 2.80126 0.01362 0.00000 0.03155 0.03160 2.83286 R3 2.08285 0.00038 0.00000 -0.00058 -0.00058 2.08227 R4 4.11998 -0.00157 0.00000 0.04712 0.04720 4.16718 R5 2.56866 0.03554 0.00000 0.12220 0.12329 2.69195 R6 2.07503 0.00234 0.00000 0.00329 0.00329 2.07832 R7 2.61069 0.03088 0.00000 0.08619 0.08642 2.69711 R8 2.06976 0.00529 0.00000 0.01511 0.01511 2.08487 R9 2.80658 0.00710 0.00000 0.01407 0.01406 2.82064 R10 2.07671 0.00357 0.00000 0.01249 0.01249 2.08920 R11 3.97893 0.00086 0.00000 0.06012 0.05919 4.03812 R12 2.84535 0.01938 0.00000 0.05574 0.05581 2.90116 R13 2.11795 0.00190 0.00000 0.00914 0.00914 2.12710 R14 2.12491 0.00141 0.00000 0.00115 0.00115 2.12606 R15 2.12441 0.00207 0.00000 0.00776 0.00776 2.13216 R16 2.12246 0.00257 0.00000 0.00850 0.00850 2.13096 R17 2.77425 0.01527 0.00000 0.05232 0.05213 2.82638 R18 2.64813 0.01119 0.00000 0.02571 0.02650 2.67463 R19 2.28775 0.02594 0.00000 0.03926 0.03926 2.32701 R20 2.68459 0.00723 0.00000 -0.00459 -0.00646 2.67813 R21 2.06380 -0.00031 0.00000 -0.00274 -0.00274 2.06106 R22 2.80188 0.01364 0.00000 0.04670 0.04633 2.84822 R23 2.07261 0.00001 0.00000 0.00132 0.00132 2.07393 R24 2.65062 0.00942 0.00000 0.01984 0.02056 2.67118 R25 2.28856 0.02351 0.00000 0.03312 0.03312 2.32167 A1 2.08585 0.00349 0.00000 0.01939 0.01919 2.10505 A2 2.13894 -0.00471 0.00000 -0.03225 -0.03175 2.10720 A3 1.54364 0.00239 0.00000 0.03857 0.03747 1.58111 A4 1.99118 0.00128 0.00000 0.01978 0.01949 2.01067 A5 1.78862 -0.00494 0.00000 -0.02819 -0.02920 1.75941 A6 1.73148 0.00193 0.00000 -0.03262 -0.03070 1.70078 A7 2.05021 -0.00111 0.00000 -0.00642 -0.00751 2.04270 A8 2.10779 -0.00130 0.00000 -0.01043 -0.01027 2.09752 A9 2.10502 0.00236 0.00000 0.00833 0.00818 2.11320 A10 2.06635 -0.00560 0.00000 -0.00956 -0.01099 2.05536 A11 2.11358 0.00226 0.00000 -0.00278 -0.00209 2.11149 A12 2.09600 0.00325 0.00000 0.01287 0.01357 2.10957 A13 2.05078 0.00075 0.00000 0.03137 0.03000 2.08079 A14 2.06368 0.00005 0.00000 0.01146 0.01171 2.07540 A15 1.77663 -0.00306 0.00000 -0.03918 -0.03907 1.73757 A16 2.06942 -0.00039 0.00000 -0.02183 -0.02163 2.04780 A17 1.67453 -0.00105 0.00000 -0.01918 -0.02094 1.65359 A18 1.67925 0.00320 0.00000 0.01187 0.01377 1.69301 A19 1.94534 -0.00103 0.00000 0.01073 0.00740 1.95273 A20 1.93931 -0.00082 0.00000 -0.02795 -0.02662 1.91269 A21 1.88642 0.00016 0.00000 0.01289 0.01326 1.89968 A22 1.91785 0.00099 0.00000 0.00356 0.00341 1.92126 A23 1.90342 0.00146 0.00000 0.01332 0.01513 1.91856 A24 1.86933 -0.00073 0.00000 -0.01256 -0.01302 1.85631 A25 1.99211 0.00368 0.00000 0.01410 0.01104 2.00315 A26 1.90819 -0.00056 0.00000 0.01040 0.01111 1.91930 A27 1.88749 -0.00233 0.00000 -0.02853 -0.02732 1.86017 A28 1.91847 -0.00258 0.00000 -0.00634 -0.00602 1.91246 A29 1.90669 0.00095 0.00000 -0.00277 -0.00140 1.90530 A30 1.84487 0.00064 0.00000 0.01275 0.01238 1.85725 A31 1.89731 0.00021 0.00000 0.00555 0.00456 1.90188 A32 2.35545 -0.00007 0.00000 -0.00888 -0.00895 2.34649 A33 2.03014 -0.00012 0.00000 0.00449 0.00437 2.03451 A34 1.60663 -0.00244 0.00000 -0.01922 -0.01498 1.59165 A35 1.79111 0.00470 0.00000 0.04243 0.03720 1.82830 A36 1.66017 -0.00074 0.00000 -0.03021 -0.02975 1.63042 A37 1.88477 -0.00057 0.00000 -0.00527 -0.00621 1.87857 A38 2.13355 0.00002 0.00000 -0.00128 -0.00170 2.13185 A39 2.19505 -0.00008 0.00000 0.00989 0.01139 2.20644 A40 1.85310 0.00356 0.00000 0.03529 0.03052 1.88362 A41 1.98816 -0.00522 0.00000 -0.09244 -0.09105 1.89711 A42 1.47670 0.00086 0.00000 0.01563 0.01906 1.49575 A43 1.84091 0.00034 0.00000 0.00707 0.00815 1.84906 A44 2.23139 -0.00074 0.00000 -0.00960 -0.01033 2.22106 A45 2.03053 0.00044 0.00000 0.02171 0.02122 2.05175 A46 1.91236 0.00093 0.00000 0.00093 -0.00189 1.91047 A47 2.34305 -0.00017 0.00000 0.00352 0.00214 2.34519 A48 2.02468 -0.00074 0.00000 0.00391 0.00244 2.02712 A49 1.88732 -0.00103 0.00000 -0.00749 -0.00681 1.88051 D1 0.57227 -0.00008 0.00000 -0.00699 -0.00671 0.56556 D2 -2.78246 -0.00003 0.00000 -0.05036 -0.05044 -2.83290 D3 -2.97794 0.00043 0.00000 0.01796 0.01843 -2.95951 D4 -0.04948 0.00048 0.00000 -0.02541 -0.02530 -0.07478 D5 -1.23373 0.00387 0.00000 0.00126 0.00260 -1.23113 D6 1.69474 0.00392 0.00000 -0.04211 -0.04113 1.65360 D7 -0.47592 -0.00290 0.00000 -0.09212 -0.09189 -0.56780 D8 -2.63254 -0.00173 0.00000 -0.10196 -0.10078 -2.73332 D9 1.64992 -0.00095 0.00000 -0.10715 -0.10633 1.54359 D10 3.04130 -0.00196 0.00000 -0.10323 -0.10414 2.93717 D11 0.88468 -0.00079 0.00000 -0.11307 -0.11304 0.77165 D12 -1.11604 -0.00001 0.00000 -0.11826 -0.11858 -1.23463 D13 1.18834 -0.00203 0.00000 -0.05781 -0.05988 1.12846 D14 -0.96828 -0.00086 0.00000 -0.06765 -0.06878 -1.03706 D15 -2.96901 -0.00008 0.00000 -0.07284 -0.07433 -3.04333 D16 -2.95284 0.00268 0.00000 -0.10643 -0.10736 -3.06020 D17 1.42883 0.00333 0.00000 -0.10108 -0.10113 1.32770 D18 -0.81254 0.00231 0.00000 -0.11322 -0.11308 -0.92563 D19 1.23747 -0.00101 0.00000 -0.13292 -0.13259 1.10488 D20 -0.66404 -0.00036 0.00000 -0.12757 -0.12636 -0.79040 D21 -2.90542 -0.00138 0.00000 -0.13971 -0.13831 -3.04372 D22 -0.81055 -0.00155 0.00000 -0.13478 -0.13579 -0.94634 D23 -2.71207 -0.00090 0.00000 -0.12943 -0.12955 -2.84162 D24 1.32975 -0.00192 0.00000 -0.14157 -0.14151 1.18824 D25 0.04039 -0.00131 0.00000 0.01721 0.01703 0.05742 D26 3.05296 -0.00189 0.00000 0.02288 0.02238 3.07534 D27 -2.88843 -0.00089 0.00000 0.06291 0.06357 -2.82486 D28 0.12414 -0.00148 0.00000 0.06858 0.06891 0.19306 D29 -0.72989 0.00106 0.00000 0.05362 0.05508 -0.67482 D30 2.88163 0.00026 0.00000 0.01314 0.01295 2.89458 D31 1.07088 -0.00171 0.00000 0.01874 0.01651 1.08739 D32 2.53938 0.00171 0.00000 0.04918 0.05093 2.59031 D33 -0.13228 0.00091 0.00000 0.00870 0.00880 -0.12348 D34 -1.94303 -0.00106 0.00000 0.01430 0.01236 -1.93067 D35 0.76260 -0.00100 0.00000 -0.13944 -0.13857 0.62404 D36 2.90806 -0.00104 0.00000 -0.14726 -0.14794 2.76012 D37 -1.32884 -0.00229 0.00000 -0.17055 -0.17079 -1.49963 D38 -2.85050 -0.00008 0.00000 -0.08959 -0.08820 -2.93870 D39 -0.70504 -0.00012 0.00000 -0.09742 -0.09757 -0.80261 D40 1.34124 -0.00137 0.00000 -0.12071 -0.12042 1.22082 D41 -1.09811 0.00294 0.00000 -0.09133 -0.08821 -1.18632 D42 1.04735 0.00290 0.00000 -0.09916 -0.09759 0.94977 D43 3.09363 0.00165 0.00000 -0.12245 -0.12043 2.97320 D44 -0.58252 -0.00287 0.00000 -0.13371 -0.13382 -0.71633 D45 -2.60062 -0.00275 0.00000 -0.11518 -0.11361 -2.71423 D46 1.64983 -0.00302 0.00000 -0.13541 -0.13456 1.51527 D47 1.50728 -0.00313 0.00000 -0.11592 -0.11681 1.39047 D48 -0.51082 -0.00300 0.00000 -0.09739 -0.09660 -0.60743 D49 -2.54356 -0.00327 0.00000 -0.11761 -0.11755 -2.66111 D50 -2.68729 -0.00314 0.00000 -0.13962 -0.14040 -2.82769 D51 1.57779 -0.00302 0.00000 -0.12109 -0.12019 1.45759 D52 -0.45495 -0.00329 0.00000 -0.14132 -0.14114 -0.59609 D53 -0.16449 -0.00069 0.00000 0.13643 0.13679 -0.02770 D54 1.98657 -0.00075 0.00000 0.15546 0.15487 2.14144 D55 -2.27973 -0.00088 0.00000 0.16567 0.16557 -2.11416 D56 -2.32219 0.00037 0.00000 0.16221 0.16329 -2.15889 D57 -0.17112 0.00031 0.00000 0.18124 0.18137 0.01025 D58 1.84576 0.00018 0.00000 0.19145 0.19208 2.03784 D59 1.91687 -0.00018 0.00000 0.16758 0.16820 2.08507 D60 -2.21525 -0.00024 0.00000 0.18661 0.18628 -2.02897 D61 -0.19836 -0.00037 0.00000 0.19682 0.19698 -0.00138 D62 -1.75509 -0.00208 0.00000 -0.07580 -0.07244 -1.82753 D63 0.05967 0.00198 0.00000 -0.03814 -0.03895 0.02073 D64 2.82874 0.00037 0.00000 -0.02745 -0.02748 2.80126 D65 1.41423 -0.00327 0.00000 -0.13187 -0.12890 1.28533 D66 -3.05420 0.00079 0.00000 -0.09421 -0.09540 3.13358 D67 -0.28513 -0.00082 0.00000 -0.08352 -0.08394 -0.36907 D68 -0.06065 -0.00134 0.00000 -0.00929 -0.00840 -0.06905 D69 3.05905 -0.00040 0.00000 0.03473 0.03642 3.09548 D70 -0.46728 0.00123 0.00000 0.14528 0.14799 -0.31928 D71 1.64832 -0.00285 0.00000 0.05974 0.06189 1.71021 D72 -2.13974 -0.00252 0.00000 0.09961 0.10210 -2.03763 D73 -2.14962 0.00237 0.00000 0.15255 0.15300 -1.99662 D74 -0.03403 -0.00170 0.00000 0.06701 0.06690 0.03288 D75 2.46110 -0.00138 0.00000 0.10688 0.10712 2.56822 D76 1.38111 0.00404 0.00000 0.14459 0.14471 1.52582 D77 -2.78648 -0.00004 0.00000 0.05905 0.05861 -2.72787 D78 -0.29135 0.00029 0.00000 0.09891 0.09882 -0.19253 D79 2.02286 0.00273 0.00000 -0.07581 -0.07936 1.94350 D80 -1.20948 0.00288 0.00000 0.04684 0.04412 -1.16536 D81 -0.00238 0.00093 0.00000 -0.07456 -0.07447 -0.07685 D82 3.04847 0.00108 0.00000 0.04809 0.04901 3.09748 D83 -2.58448 0.00116 0.00000 -0.09624 -0.09698 -2.68146 D84 0.46636 0.00131 0.00000 0.02641 0.02650 0.49287 D85 0.03957 0.00029 0.00000 0.05205 0.05060 0.09017 D86 -3.02973 0.00016 0.00000 -0.04567 -0.04776 -3.07749 Item Value Threshold Converged? Maximum Force 0.035542 0.000450 NO RMS Force 0.005789 0.000300 NO Maximum Displacement 0.484487 0.001800 NO RMS Displacement 0.112678 0.001200 NO Predicted change in Energy=-1.551453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380056 -0.776202 1.024962 2 6 0 -3.144219 -0.963489 0.428451 3 6 0 -2.444694 0.203925 0.007659 4 6 0 -3.033379 1.471789 0.295777 5 6 0 -4.512743 1.631822 0.178415 6 6 0 -5.261683 0.363998 0.612742 7 1 0 -2.632539 -1.933632 0.509458 8 1 0 -4.896217 -1.611337 1.525249 9 1 0 -2.414913 2.382912 0.197733 10 1 0 -4.847676 2.509882 0.797956 11 1 0 -4.767755 1.881209 -0.888607 12 1 0 -5.980282 0.615944 1.445319 13 1 0 -5.888573 -0.008617 -0.247360 14 1 0 -1.429228 0.134935 -0.418099 15 6 0 -4.728907 0.171747 3.518359 16 6 0 -3.412765 0.075096 2.814499 17 6 0 -3.033777 1.385708 2.430921 18 6 0 -4.114758 2.298197 2.951046 19 8 0 -5.145759 1.524266 3.530812 20 1 0 -2.747898 -0.780036 2.942004 21 1 0 -2.015816 1.790525 2.365085 22 8 0 -4.287686 3.514538 2.947287 23 8 0 -5.491781 -0.644496 4.036154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384989 0.000000 3 C 2.396076 1.424520 0.000000 4 C 2.720057 2.441406 1.427250 0.000000 5 C 2.555939 2.944659 2.518904 1.492616 0.000000 6 C 1.499083 2.505961 2.885685 2.508587 1.535229 7 H 2.158519 1.099799 2.203687 3.435582 4.044406 8 H 1.101889 2.166141 3.407084 3.806236 3.532576 9 H 3.811311 3.432713 2.187465 1.105558 2.228318 10 H 3.326943 3.886207 3.422913 2.149766 1.125611 11 H 3.297558 3.530272 3.002198 2.139732 1.125061 12 H 2.162289 3.401747 3.838881 3.276912 2.188772 13 H 2.117454 2.983283 3.459843 3.261707 2.182941 14 H 3.408810 2.205534 1.103268 2.206830 3.479162 15 C 2.690229 3.653427 4.188518 3.866518 3.651543 16 C 2.205176 2.616103 2.971886 2.904934 3.253042 17 C 2.909130 3.088820 2.759680 2.136879 2.705863 18 C 3.637597 4.236039 3.979777 2.983754 2.879224 19 O 3.486795 4.451935 4.631594 3.863982 3.413333 20 H 2.517737 2.551210 3.109742 3.486364 4.070523 21 H 3.738134 3.550836 2.873795 2.327888 3.322853 22 O 4.702586 5.263532 4.795644 3.574439 3.355878 23 O 3.212563 4.316054 5.121849 4.951043 4.585007 6 7 8 9 10 6 C 0.000000 7 H 3.493161 0.000000 8 H 2.206396 2.501988 0.000000 9 H 3.514590 4.333254 4.886020 0.000000 10 H 2.193291 4.973418 4.185183 2.508929 0.000000 11 H 2.190877 4.589853 4.247479 2.639641 1.801696 12 H 1.128293 4.310865 2.478380 4.170192 2.299756 13 H 1.127656 3.857488 2.587590 4.240735 2.918731 14 H 3.975276 2.566572 4.341208 2.530657 4.336468 15 C 2.960308 4.228577 2.679528 4.611982 3.589091 16 C 2.889584 3.155464 2.589759 3.628937 3.471829 17 C 3.051759 3.856297 3.642966 2.522803 2.687112 18 C 3.244107 5.105557 4.234151 3.236878 2.284245 19 O 3.142419 5.234684 3.730491 4.393655 2.920410 20 H 3.612948 2.694693 2.704354 4.200731 4.453041 21 H 3.954913 4.206311 4.535934 2.282020 3.315539 22 O 4.040380 6.193955 5.354166 3.513958 2.437734 23 O 3.576278 4.719611 2.755744 5.776313 4.566279 11 12 13 14 15 11 H 0.000000 12 H 2.918617 0.000000 13 H 2.288859 1.806557 0.000000 14 H 3.796922 4.941234 4.464921 0.000000 15 C 4.727062 2.461859 3.944362 5.136628 0.000000 16 C 4.337169 2.959614 3.938478 3.793111 1.495657 17 C 3.777759 3.200912 4.155380 3.500847 2.351529 18 C 3.917042 2.928715 4.324073 4.821091 2.284910 19 O 4.449894 2.422965 4.144404 5.597924 1.415355 20 H 5.082876 3.825850 4.542132 3.723756 2.272107 21 H 4.262382 4.235870 5.005999 3.291076 3.363234 22 O 4.196702 3.677314 5.018090 5.560425 3.419802 23 O 5.581816 2.922289 4.348595 6.078835 1.231398 16 17 18 19 20 16 C 0.000000 17 C 1.417204 0.000000 18 C 2.335298 1.507212 0.000000 19 O 2.369909 2.385252 1.413527 0.000000 20 H 1.090668 2.243520 3.368072 3.377313 0.000000 21 H 2.257462 1.097477 2.237552 3.350575 2.734331 22 O 3.551461 2.524052 1.228577 2.244542 4.562274 23 O 2.516458 3.569354 3.425361 2.253583 2.957098 21 22 23 21 H 0.000000 22 O 2.910768 0.000000 23 O 4.561155 4.464644 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157100 -1.333677 0.449391 2 6 0 -2.208439 -1.061547 -0.410158 3 6 0 -2.459215 0.307547 -0.713390 4 6 0 -1.569847 1.282583 -0.169910 5 6 0 -1.050127 1.101747 1.217567 6 6 0 -0.801479 -0.376899 1.547279 7 1 0 -2.652225 -1.867098 -1.013232 8 1 0 -0.799611 -2.366075 0.592627 9 1 0 -1.594550 2.311921 -0.572539 10 1 0 -0.099547 1.691099 1.344298 11 1 0 -1.791837 1.536871 1.943029 12 1 0 0.275946 -0.520773 1.849770 13 1 0 -1.424813 -0.666768 2.441168 14 1 0 -3.239753 0.594911 -1.438224 15 6 0 1.439512 -1.144416 -0.228194 16 6 0 0.294231 -0.741244 -1.101564 17 6 0 0.245611 0.675015 -1.119238 18 6 0 1.408434 1.139686 -0.280422 19 8 0 2.052477 0.019841 0.293352 20 1 0 -0.130721 -1.413110 -1.848269 21 1 0 -0.070315 1.318655 -1.950126 22 8 0 1.869124 2.239541 0.015354 23 8 0 1.913141 -2.223433 0.129212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2157655 0.8838005 0.6695622 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0372130552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998518 -0.036817 -0.009554 0.038924 Ang= -6.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.414532184500E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008257321 0.006711561 -0.000171652 2 6 0.018875060 0.030399923 -0.004888333 3 6 -0.023301447 0.005796152 0.012853041 4 6 0.008395551 -0.028779818 -0.010126228 5 6 0.001741200 -0.009990748 0.004637384 6 6 0.002648250 0.000782799 -0.002205633 7 1 0.000207996 0.000860657 -0.005659105 8 1 -0.000283221 -0.000658024 0.000710809 9 1 -0.003146402 -0.002238909 -0.001975506 10 1 -0.001922406 -0.000750443 -0.003727040 11 1 0.000740523 -0.001759786 0.000729967 12 1 0.002178757 -0.000678858 -0.002220102 13 1 0.000876244 0.001323207 0.000811716 14 1 -0.003713668 0.000341902 0.005287101 15 6 -0.005586869 -0.008522183 0.003857618 16 6 -0.009659626 0.012395515 -0.002308526 17 6 -0.002447418 -0.003162635 0.015212647 18 6 -0.002123739 0.006241340 -0.007456767 19 8 0.009477362 -0.003568565 0.001636398 20 1 -0.001300289 0.000189881 0.000699852 21 1 -0.001040219 -0.003687075 0.001605216 22 8 0.003137817 -0.018603686 0.002165117 23 8 0.014503864 0.017357792 -0.009467974 ------------------------------------------------------------------- Cartesian Forces: Max 0.030399923 RMS 0.008707608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033281247 RMS 0.005341795 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10890 -0.00415 0.00543 0.00682 0.00815 Eigenvalues --- 0.01057 0.01489 0.01823 0.01929 0.02554 Eigenvalues --- 0.02929 0.03276 0.03517 0.03558 0.03735 Eigenvalues --- 0.04550 0.04878 0.05075 0.05800 0.06948 Eigenvalues --- 0.07146 0.07574 0.07845 0.07933 0.08310 Eigenvalues --- 0.08671 0.08963 0.09343 0.10437 0.10811 Eigenvalues --- 0.11770 0.12613 0.13719 0.14535 0.15559 Eigenvalues --- 0.16000 0.20029 0.22102 0.24440 0.24995 Eigenvalues --- 0.25503 0.26811 0.27940 0.28713 0.30113 Eigenvalues --- 0.32938 0.35203 0.36507 0.37180 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37239 Eigenvalues --- 0.37256 0.37438 0.37647 0.38238 0.40457 Eigenvalues --- 0.57332 0.80233 0.841281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59122 0.56379 0.16608 -0.15741 -0.14217 D83 R1 R5 D2 D84 1 -0.13595 -0.13577 0.12204 -0.11660 -0.11248 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.13545 -0.13577 0.00545 -0.10890 2 R2 -0.05283 -0.04429 0.00548 -0.00415 3 R3 0.00462 -0.00390 -0.00040 0.00543 4 R4 -0.36438 0.56379 -0.00129 0.00682 5 R5 -0.09069 0.12204 -0.00076 0.00815 6 R6 0.00431 -0.00148 -0.00072 0.01057 7 R7 0.05724 -0.15741 0.00020 0.01489 8 R8 0.00482 -0.00090 -0.00019 0.01823 9 R9 0.04316 -0.03628 0.00147 0.01929 10 R10 0.00515 -0.00307 0.00115 0.02554 11 R11 -0.40238 0.59122 -0.00130 0.02929 12 R12 0.00685 -0.01621 0.00052 0.03276 13 R13 0.00805 -0.00021 0.00044 0.03517 14 R14 0.00797 0.00079 -0.00009 0.03558 15 R15 0.00844 0.00294 0.00050 0.03735 16 R16 0.00835 0.00301 0.00275 0.04550 17 R17 -0.00159 -0.01246 -0.00122 0.04878 18 R18 0.01276 -0.01109 -0.00267 0.05075 19 R19 -0.00391 0.00284 0.00212 0.05800 20 R20 0.10623 -0.14217 -0.00028 0.06948 21 R21 0.00299 -0.00581 -0.00299 0.07146 22 R22 -0.01712 -0.00851 -0.00268 0.07574 23 R23 0.00398 -0.01249 0.00359 0.07845 24 R24 -0.00453 -0.00936 -0.00170 0.07933 25 R25 -0.00432 0.00171 -0.00033 0.08310 26 A1 -0.00075 0.02868 0.00017 0.08671 27 A2 -0.01497 -0.01369 0.00521 0.08963 28 A3 -0.00920 -0.03538 0.00381 0.09343 29 A4 0.03282 0.01709 0.00584 0.10437 30 A5 -0.02113 -0.01627 -0.00104 0.10811 31 A6 -0.01856 -0.03635 0.00049 0.11770 32 A7 0.04480 0.01391 0.00758 0.12613 33 A8 -0.02818 0.00169 -0.00109 0.13719 34 A9 -0.02015 -0.02230 -0.00182 0.14535 35 A10 -0.03124 -0.00339 0.00125 0.15559 36 A11 0.01351 -0.02347 0.00044 0.16000 37 A12 0.01634 0.02502 -0.00453 0.20029 38 A13 0.01901 0.03084 -0.00428 0.22102 39 A14 0.02558 0.01831 0.00342 0.24440 40 A15 -0.02820 -0.02127 -0.00087 0.24995 41 A16 -0.02213 -0.01065 0.00496 0.25503 42 A17 -0.02218 -0.03584 -0.00025 0.26811 43 A18 -0.00417 -0.03561 -0.00157 0.27940 44 A19 0.03672 0.02392 -0.00254 0.28713 45 A20 -0.02345 -0.00550 0.00216 0.30113 46 A21 0.00280 -0.01401 -0.00663 0.32938 47 A22 -0.00387 0.00596 0.00243 0.35203 48 A23 -0.01455 -0.01165 0.01507 0.36507 49 A24 0.00040 -0.00025 -0.00143 0.37180 50 A25 -0.02828 -0.00072 -0.00002 0.37230 51 A26 0.02181 0.01056 -0.00024 0.37230 52 A27 -0.00382 -0.01042 0.00008 0.37230 53 A28 0.00599 0.01184 0.00032 0.37230 54 A29 0.01369 -0.00943 -0.00059 0.37232 55 A30 -0.00850 -0.00297 0.00220 0.37239 56 A31 0.00471 0.00056 0.00150 0.37256 57 A32 0.00936 -0.00211 -0.00491 0.37438 58 A33 -0.01433 0.00158 0.00426 0.37647 59 A34 0.02039 -0.05692 0.01694 0.38238 60 A35 0.03412 -0.02761 0.02652 0.40457 61 A36 -0.07590 -0.01766 -0.03937 0.57332 62 A37 -0.03083 0.01303 0.00360 0.80233 63 A38 0.01227 0.00490 -0.03649 0.84128 64 A39 0.03045 0.02007 0.000001000.00000 65 A40 0.02517 -0.03279 0.000001000.00000 66 A41 -0.04902 -0.00083 0.000001000.00000 67 A42 0.00402 -0.07922 0.000001000.00000 68 A43 0.01514 0.01989 0.000001000.00000 69 A44 -0.00684 0.03041 0.000001000.00000 70 A45 -0.00071 0.02075 0.000001000.00000 71 A46 -0.01021 -0.00755 0.000001000.00000 72 A47 0.01717 0.01513 0.000001000.00000 73 A48 -0.00740 -0.00815 0.000001000.00000 74 A49 0.03344 -0.02534 0.000001000.00000 75 D1 0.02986 -0.08495 0.000001000.00000 76 D2 0.01221 -0.11660 0.000001000.00000 77 D3 0.08912 0.01672 0.000001000.00000 78 D4 0.07148 -0.01493 0.000001000.00000 79 D5 0.06032 -0.04854 0.000001000.00000 80 D6 0.04268 -0.08019 0.000001000.00000 81 D7 0.01546 0.07511 0.000001000.00000 82 D8 0.01120 0.05141 0.000001000.00000 83 D9 0.01239 0.05526 0.000001000.00000 84 D10 -0.03114 -0.01456 0.000001000.00000 85 D11 -0.03540 -0.03827 0.000001000.00000 86 D12 -0.03421 -0.03441 0.000001000.00000 87 D13 -0.00882 0.03050 0.000001000.00000 88 D14 -0.01307 0.00679 0.000001000.00000 89 D15 -0.01188 0.01065 0.000001000.00000 90 D16 -0.14598 0.05146 0.000001000.00000 91 D17 -0.12349 0.05718 0.000001000.00000 92 D18 -0.13669 0.05050 0.000001000.00000 93 D19 -0.14038 0.03225 0.000001000.00000 94 D20 -0.11790 0.03797 0.000001000.00000 95 D21 -0.13110 0.03130 0.000001000.00000 96 D22 -0.16429 0.02867 0.000001000.00000 97 D23 -0.14180 0.03439 0.000001000.00000 98 D24 -0.15500 0.02772 0.000001000.00000 99 D25 -0.06506 0.01040 0.000001000.00000 100 D26 -0.07666 -0.00458 0.000001000.00000 101 D27 -0.04611 0.03854 0.000001000.00000 102 D28 -0.05772 0.02355 0.000001000.00000 103 D29 0.09732 0.08261 0.000001000.00000 104 D30 0.04524 -0.01330 0.000001000.00000 105 D31 0.05950 0.03615 0.000001000.00000 106 D32 0.10911 0.10118 0.000001000.00000 107 D33 0.05704 0.00528 0.000001000.00000 108 D34 0.07129 0.05473 0.000001000.00000 109 D35 -0.04571 -0.08008 0.000001000.00000 110 D36 -0.04224 -0.06018 0.000001000.00000 111 D37 -0.05315 -0.07139 0.000001000.00000 112 D38 0.01690 0.02113 0.000001000.00000 113 D39 0.02037 0.04103 0.000001000.00000 114 D40 0.00946 0.02982 0.000001000.00000 115 D41 -0.00381 -0.04075 0.000001000.00000 116 D42 -0.00034 -0.02085 0.000001000.00000 117 D43 -0.01124 -0.03205 0.000001000.00000 118 D44 -0.12684 0.03071 0.000001000.00000 119 D45 -0.13269 0.02484 0.000001000.00000 120 D46 -0.12877 0.03007 0.000001000.00000 121 D47 -0.11818 0.04960 0.000001000.00000 122 D48 -0.12402 0.04373 0.000001000.00000 123 D49 -0.12011 0.04897 0.000001000.00000 124 D50 -0.14551 0.02642 0.000001000.00000 125 D51 -0.15135 0.02055 0.000001000.00000 126 D52 -0.14744 0.02579 0.000001000.00000 127 D53 0.01558 0.01281 0.000001000.00000 128 D54 0.02830 0.03578 0.000001000.00000 129 D55 0.02922 0.03352 0.000001000.00000 130 D56 0.02312 -0.00072 0.000001000.00000 131 D57 0.03584 0.02225 0.000001000.00000 132 D58 0.03676 0.01999 0.000001000.00000 133 D59 0.03354 0.00296 0.000001000.00000 134 D60 0.04626 0.02594 0.000001000.00000 135 D61 0.04719 0.02368 0.000001000.00000 136 D62 -0.12950 -0.00120 0.000001000.00000 137 D63 -0.09010 -0.04802 0.000001000.00000 138 D64 -0.05348 0.05533 0.000001000.00000 139 D65 -0.14193 0.00016 0.000001000.00000 140 D66 -0.10253 -0.04666 0.000001000.00000 141 D67 -0.06590 0.05670 0.000001000.00000 142 D68 0.13661 0.03553 0.000001000.00000 143 D69 0.14615 0.03451 0.000001000.00000 144 D70 0.06990 -0.02059 0.000001000.00000 145 D71 0.03293 -0.02725 0.000001000.00000 146 D72 0.04699 0.09828 0.000001000.00000 147 D73 0.04500 0.04722 0.000001000.00000 148 D74 0.00804 0.04056 0.000001000.00000 149 D75 0.02210 0.16608 0.000001000.00000 150 D76 0.01208 -0.05767 0.000001000.00000 151 D77 -0.02489 -0.06434 0.000001000.00000 152 D78 -0.01082 0.06119 0.000001000.00000 153 D79 0.09077 -0.04906 0.000001000.00000 154 D80 0.10882 -0.02559 0.000001000.00000 155 D81 0.07735 -0.02084 0.000001000.00000 156 D82 0.09541 0.00262 0.000001000.00000 157 D83 0.06815 -0.13595 0.000001000.00000 158 D84 0.08621 -0.11248 0.000001000.00000 159 D85 -0.13268 -0.01150 0.000001000.00000 160 D86 -0.14652 -0.02969 0.000001000.00000 RFO step: Lambda0=2.718718107D-04 Lambda=-1.32902543D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12707588 RMS(Int)= 0.00593662 Iteration 2 RMS(Cart)= 0.00778808 RMS(Int)= 0.00137905 Iteration 3 RMS(Cart)= 0.00002007 RMS(Int)= 0.00137896 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61725 0.00267 0.00000 0.03968 0.04075 2.65800 R2 2.83286 -0.00949 0.00000 -0.01897 -0.01912 2.81374 R3 2.08227 0.00095 0.00000 0.00712 0.00712 2.08939 R4 4.16718 -0.00012 0.00000 -0.03517 -0.03482 4.13235 R5 2.69195 -0.03017 0.00000 -0.08758 -0.08614 2.60582 R6 2.07832 -0.00108 0.00000 -0.00074 -0.00074 2.07758 R7 2.69711 -0.03328 0.00000 -0.08666 -0.08638 2.61073 R8 2.08487 -0.00548 0.00000 -0.01466 -0.01466 2.07021 R9 2.82064 -0.00333 0.00000 0.00259 0.00219 2.82283 R10 2.08920 -0.00343 0.00000 -0.00634 -0.00634 2.08286 R11 4.03812 0.00558 0.00000 0.00526 0.00445 4.04256 R12 2.90116 -0.01207 0.00000 -0.02809 -0.02880 2.87236 R13 2.12710 -0.00206 0.00000 -0.00210 -0.00210 2.12499 R14 2.12606 -0.00125 0.00000 -0.00442 -0.00442 2.12164 R15 2.13216 -0.00318 0.00000 -0.00944 -0.00944 2.12273 R16 2.13096 -0.00154 0.00000 -0.00130 -0.00130 2.12966 R17 2.82638 -0.01163 0.00000 -0.03370 -0.03363 2.79276 R18 2.67463 -0.00964 0.00000 -0.02367 -0.02351 2.65112 R19 2.32701 -0.02447 0.00000 -0.03378 -0.03378 2.29323 R20 2.67813 -0.01477 0.00000 -0.02031 -0.02113 2.65700 R21 2.06106 -0.00086 0.00000 -0.00250 -0.00250 2.05857 R22 2.84822 -0.01177 0.00000 -0.03580 -0.03593 2.81228 R23 2.07393 -0.00242 0.00000 -0.00586 -0.00586 2.06807 R24 2.67118 -0.00854 0.00000 -0.02050 -0.02049 2.65069 R25 2.32167 -0.01887 0.00000 -0.02450 -0.02450 2.29718 A1 2.10505 -0.00358 0.00000 -0.02997 -0.03020 2.07485 A2 2.10720 0.00376 0.00000 0.02283 0.02291 2.13011 A3 1.58111 -0.00596 0.00000 -0.01859 -0.01889 1.56222 A4 2.01067 -0.00045 0.00000 0.00675 0.00711 2.01778 A5 1.75941 0.00817 0.00000 0.05041 0.04937 1.80878 A6 1.70078 -0.00109 0.00000 -0.02973 -0.02802 1.67276 A7 2.04270 0.00124 0.00000 0.01317 0.01200 2.05470 A8 2.09752 0.00258 0.00000 0.02104 0.02146 2.11899 A9 2.11320 -0.00336 0.00000 -0.02640 -0.02645 2.08674 A10 2.05536 0.00578 0.00000 0.01046 0.00820 2.06356 A11 2.11149 -0.00290 0.00000 -0.00633 -0.00554 2.10595 A12 2.10957 -0.00280 0.00000 -0.00692 -0.00591 2.10366 A13 2.08079 0.00028 0.00000 0.01866 0.01907 2.09986 A14 2.07540 -0.00068 0.00000 -0.00943 -0.00881 2.06659 A15 1.73757 -0.00234 0.00000 -0.05276 -0.05510 1.68247 A16 2.04780 -0.00041 0.00000 -0.01257 -0.01317 2.03462 A17 1.65359 0.00531 0.00000 0.04678 0.04596 1.69955 A18 1.69301 -0.00093 0.00000 0.01522 0.01734 1.71036 A19 1.95273 0.00104 0.00000 0.01478 0.01130 1.96404 A20 1.91269 0.00195 0.00000 0.01847 0.01920 1.93189 A21 1.89968 -0.00129 0.00000 -0.00508 -0.00391 1.89578 A22 1.92126 -0.00093 0.00000 0.00382 0.00403 1.92529 A23 1.91856 -0.00053 0.00000 -0.00337 -0.00196 1.91659 A24 1.85631 -0.00031 0.00000 -0.03096 -0.03141 1.82490 A25 2.00315 -0.00528 0.00000 -0.01997 -0.02353 1.97963 A26 1.91930 0.00164 0.00000 0.02339 0.02475 1.94405 A27 1.86017 0.00209 0.00000 -0.01567 -0.01521 1.84496 A28 1.91246 0.00236 0.00000 0.01337 0.01416 1.92662 A29 1.90530 0.00014 0.00000 -0.00681 -0.00600 1.89930 A30 1.85725 -0.00069 0.00000 0.00641 0.00605 1.86330 A31 1.90188 0.00020 0.00000 0.00034 0.00028 1.90215 A32 2.34649 0.00161 0.00000 0.00675 0.00648 2.35297 A33 2.03451 -0.00180 0.00000 -0.00623 -0.00648 2.02803 A34 1.59165 0.00257 0.00000 0.05428 0.05650 1.64815 A35 1.82830 -0.00066 0.00000 0.03606 0.03050 1.85880 A36 1.63042 -0.00034 0.00000 -0.04191 -0.03981 1.59061 A37 1.87857 0.00102 0.00000 0.00171 0.00075 1.87932 A38 2.13185 -0.00067 0.00000 -0.01282 -0.01280 2.11905 A39 2.20644 -0.00085 0.00000 -0.00422 -0.00386 2.20258 A40 1.88362 -0.00348 0.00000 -0.00096 -0.00728 1.87633 A41 1.89711 0.00226 0.00000 -0.05173 -0.04974 1.84738 A42 1.49575 0.00118 0.00000 0.04110 0.04433 1.54009 A43 1.84906 0.00050 0.00000 -0.00191 -0.00077 1.84829 A44 2.22106 -0.00024 0.00000 -0.01703 -0.01734 2.20373 A45 2.05175 -0.00015 0.00000 0.02227 0.02202 2.07377 A46 1.91047 0.00030 0.00000 0.00174 0.00067 1.91114 A47 2.34519 0.00058 0.00000 0.00132 0.00065 2.34583 A48 2.02712 -0.00081 0.00000 -0.00112 -0.00170 2.02543 A49 1.88051 -0.00179 0.00000 -0.00214 -0.00183 1.87867 D1 0.56556 0.00196 0.00000 0.01023 0.01091 0.57647 D2 -2.83290 0.00341 0.00000 0.03925 0.03912 -2.79377 D3 -2.95951 0.00103 0.00000 0.01047 0.01172 -2.94779 D4 -0.07478 0.00248 0.00000 0.03949 0.03993 -0.03485 D5 -1.23113 -0.00345 0.00000 -0.03309 -0.03089 -1.26202 D6 1.65360 -0.00200 0.00000 -0.00407 -0.00268 1.65092 D7 -0.56780 0.00222 0.00000 -0.09291 -0.09263 -0.66043 D8 -2.73332 0.00174 0.00000 -0.11452 -0.11343 -2.84675 D9 1.54359 0.00061 0.00000 -0.12523 -0.12447 1.41912 D10 2.93717 0.00217 0.00000 -0.09709 -0.09739 2.83978 D11 0.77165 0.00168 0.00000 -0.11870 -0.11819 0.65346 D12 -1.23463 0.00055 0.00000 -0.12941 -0.12923 -1.36386 D13 1.12846 -0.00077 0.00000 -0.09180 -0.09405 1.03441 D14 -1.03706 -0.00125 0.00000 -0.11341 -0.11485 -1.15191 D15 -3.04333 -0.00238 0.00000 -0.12412 -0.12589 3.11396 D16 -3.06020 -0.00290 0.00000 -0.13439 -0.13437 3.08861 D17 1.32770 -0.00461 0.00000 -0.15563 -0.15745 1.17025 D18 -0.92563 -0.00337 0.00000 -0.14533 -0.14615 -1.07177 D19 1.10488 0.00110 0.00000 -0.10584 -0.10482 1.00006 D20 -0.79040 -0.00062 0.00000 -0.12708 -0.12789 -0.91830 D21 -3.04372 0.00062 0.00000 -0.11678 -0.11659 3.12287 D22 -0.94634 -0.00013 0.00000 -0.11694 -0.11588 -1.06221 D23 -2.84162 -0.00185 0.00000 -0.13817 -0.13895 -2.98057 D24 1.18824 -0.00061 0.00000 -0.12787 -0.12765 1.06059 D25 0.05742 -0.00031 0.00000 0.03429 0.03408 0.09150 D26 3.07534 0.00022 0.00000 0.00846 0.00696 3.08230 D27 -2.82486 -0.00271 0.00000 -0.00249 -0.00095 -2.82581 D28 0.19306 -0.00218 0.00000 -0.02832 -0.02808 0.16498 D29 -0.67482 -0.00055 0.00000 0.01489 0.01454 -0.66028 D30 2.89458 0.00164 0.00000 0.02651 0.02526 2.91984 D31 1.08739 0.00438 0.00000 0.04351 0.04005 1.12744 D32 2.59031 -0.00107 0.00000 0.04064 0.04160 2.63191 D33 -0.12348 0.00112 0.00000 0.05227 0.05232 -0.07116 D34 -1.93067 0.00385 0.00000 0.06926 0.06711 -1.86356 D35 0.62404 0.00089 0.00000 -0.10391 -0.10452 0.51951 D36 2.76012 0.00178 0.00000 -0.07610 -0.07739 2.68273 D37 -1.49963 0.00177 0.00000 -0.10579 -0.10671 -1.60634 D38 -2.93870 -0.00134 0.00000 -0.11475 -0.11418 -3.05288 D39 -0.80261 -0.00045 0.00000 -0.08694 -0.08705 -0.88966 D40 1.22082 -0.00046 0.00000 -0.11664 -0.11637 1.10445 D41 -1.18632 0.00040 0.00000 -0.07436 -0.07231 -1.25863 D42 0.94977 0.00129 0.00000 -0.04655 -0.04517 0.90459 D43 2.97320 0.00127 0.00000 -0.07624 -0.07449 2.89870 D44 -0.71633 -0.00227 0.00000 -0.18342 -0.18222 -0.89856 D45 -2.71423 -0.00220 0.00000 -0.15434 -0.15373 -2.86796 D46 1.51527 -0.00266 0.00000 -0.18724 -0.18591 1.32936 D47 1.39047 -0.00114 0.00000 -0.16305 -0.16358 1.22689 D48 -0.60743 -0.00108 0.00000 -0.13396 -0.13508 -0.74251 D49 -2.66111 -0.00153 0.00000 -0.16686 -0.16727 -2.82838 D50 -2.82769 -0.00073 0.00000 -0.16481 -0.16429 -2.99198 D51 1.45759 -0.00067 0.00000 -0.13572 -0.13579 1.32180 D52 -0.59609 -0.00112 0.00000 -0.16862 -0.16798 -0.76407 D53 -0.02770 0.00087 0.00000 0.14809 0.14785 0.12014 D54 2.14144 0.00099 0.00000 0.17502 0.17434 2.31578 D55 -2.11416 0.00157 0.00000 0.18638 0.18618 -1.92797 D56 -2.15889 -0.00168 0.00000 0.11173 0.11217 -2.04673 D57 0.01025 -0.00155 0.00000 0.13866 0.13866 0.14890 D58 2.03784 -0.00098 0.00000 0.15001 0.15050 2.18834 D59 2.08507 -0.00044 0.00000 0.14917 0.14907 2.23414 D60 -2.02897 -0.00031 0.00000 0.17610 0.17556 -1.85341 D61 -0.00138 0.00026 0.00000 0.18746 0.18740 0.18602 D62 -1.82753 -0.00003 0.00000 -0.09236 -0.08871 -1.91624 D63 0.02073 0.00026 0.00000 -0.03586 -0.03652 -0.01579 D64 2.80126 -0.00119 0.00000 -0.07615 -0.07579 2.72547 D65 1.28533 0.00078 0.00000 -0.05288 -0.04985 1.23548 D66 3.13358 0.00107 0.00000 0.00363 0.00234 3.13593 D67 -0.36907 -0.00038 0.00000 -0.03667 -0.03693 -0.40600 D68 -0.06905 0.00139 0.00000 0.02173 0.02282 -0.04623 D69 3.09548 0.00069 0.00000 -0.01000 -0.00812 3.08736 D70 -0.31928 0.00010 0.00000 0.16758 0.16834 -0.15095 D71 1.71021 0.00130 0.00000 0.10643 0.10762 1.81784 D72 -2.03763 0.00148 0.00000 0.12114 0.12324 -1.91439 D73 -1.99662 -0.00278 0.00000 0.09530 0.09490 -1.90172 D74 0.03288 -0.00158 0.00000 0.03415 0.03419 0.06707 D75 2.56822 -0.00140 0.00000 0.04887 0.04980 2.61802 D76 1.52582 -0.00132 0.00000 0.14001 0.13888 1.66470 D77 -2.72787 -0.00012 0.00000 0.07886 0.07817 -2.64970 D78 -0.19253 0.00006 0.00000 0.09358 0.09378 -0.09874 D79 1.94350 -0.00024 0.00000 -0.04901 -0.05282 1.89067 D80 -1.16536 -0.00298 0.00000 -0.12810 -0.13128 -1.29664 D81 -0.07685 0.00245 0.00000 -0.02206 -0.02133 -0.09817 D82 3.09748 -0.00029 0.00000 -0.10115 -0.09979 2.99769 D83 -2.68146 0.00236 0.00000 -0.02007 -0.02022 -2.70168 D84 0.49287 -0.00038 0.00000 -0.09916 -0.09868 0.39418 D85 0.09017 -0.00242 0.00000 -0.00017 -0.00130 0.08887 D86 -3.07749 -0.00021 0.00000 0.06284 0.06112 -3.01637 Item Value Threshold Converged? Maximum Force 0.033281 0.000450 NO RMS Force 0.005342 0.000300 NO Maximum Displacement 0.656623 0.001800 NO RMS Displacement 0.126698 0.001200 NO Predicted change in Energy=-1.267042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.367325 -0.801140 1.017578 2 6 0 -3.086400 -0.894203 0.444030 3 6 0 -2.480488 0.274745 0.034273 4 6 0 -3.114482 1.470904 0.309773 5 6 0 -4.602145 1.573432 0.221928 6 6 0 -5.296126 0.257862 0.535019 7 1 0 -2.493074 -1.817131 0.513797 8 1 0 -4.843428 -1.656367 1.531769 9 1 0 -2.547201 2.407002 0.180315 10 1 0 -4.984866 2.387029 0.897267 11 1 0 -4.877663 1.912291 -0.812369 12 1 0 -6.140055 0.422929 1.257746 13 1 0 -5.753837 -0.146207 -0.412234 14 1 0 -1.461410 0.264678 -0.367624 15 6 0 -4.775586 0.291653 3.488316 16 6 0 -3.478650 0.072308 2.814579 17 6 0 -2.974156 1.330039 2.439745 18 6 0 -3.934861 2.331385 2.977408 19 8 0 -5.037737 1.669017 3.536390 20 1 0 -2.893238 -0.829529 2.989687 21 1 0 -1.918254 1.604787 2.354604 22 8 0 -3.940216 3.543893 3.064077 23 8 0 -5.611907 -0.430688 3.989749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406552 0.000000 3 C 2.384234 1.378938 0.000000 4 C 2.689384 2.369081 1.381537 0.000000 5 C 2.515311 2.904485 2.494640 1.493777 0.000000 6 C 1.488966 2.493676 2.859869 2.506347 1.519987 7 H 2.190628 1.099409 2.146171 3.352454 4.003659 8 H 1.105658 2.202548 3.399290 3.776553 3.493637 9 H 3.782332 3.355329 2.138293 1.102201 2.217964 10 H 3.249654 3.817863 3.387980 2.163971 1.124499 11 H 3.312380 3.558591 3.024039 2.136079 1.122723 12 H 2.167625 3.423709 3.861512 3.339310 2.182142 13 H 2.096596 2.899639 3.330373 3.178449 2.164651 14 H 3.391031 2.154618 1.095510 2.155573 3.453205 15 C 2.732293 3.677946 4.147069 3.775320 3.513166 16 C 2.186748 2.589886 2.960981 2.891841 3.199602 17 C 2.916403 2.990440 2.672761 2.139233 2.761938 18 C 3.720305 4.188354 3.873888 2.920569 2.934694 19 O 3.591037 4.465480 4.555035 3.761544 3.344329 20 H 2.462306 2.553795 3.181863 3.538768 4.044140 21 H 3.684301 3.355565 2.732957 2.372809 3.428201 22 O 4.821814 5.224016 4.690186 3.544758 3.521175 23 O 3.243458 4.377803 5.094037 4.836880 4.385498 6 7 8 9 10 6 C 0.000000 7 H 3.487570 0.000000 8 H 2.205157 2.566374 0.000000 9 H 3.507307 4.237622 4.859018 0.000000 10 H 2.182076 4.902146 4.095320 2.540990 0.000000 11 H 2.174328 4.620993 4.269833 2.580933 1.777561 12 H 1.123298 4.344169 2.465726 4.243348 2.306966 13 H 1.126969 3.779166 2.624609 4.141558 2.953539 14 H 3.939525 2.484988 4.328528 2.463479 4.303378 15 C 2.999012 4.301697 2.761786 4.514784 3.338853 16 C 2.921309 3.136070 2.548830 3.641118 3.361950 17 C 3.188901 3.720940 3.638299 2.539127 2.745801 18 C 3.481064 5.035704 4.337918 3.123307 2.330793 19 O 3.326613 5.269213 3.887729 4.243894 2.735564 20 H 3.603010 2.695463 2.571464 4.299703 4.370283 21 H 4.066340 3.927915 4.457446 2.401387 3.484228 22 O 4.362639 6.110542 5.496040 3.398396 2.669212 23 O 3.536804 4.871508 2.852107 5.653025 4.230385 11 12 13 14 15 11 H 0.000000 12 H 2.845559 0.000000 13 H 2.272709 1.806077 0.000000 14 H 3.818797 4.955461 4.312279 0.000000 15 C 4.597041 2.618101 4.045119 5.084562 0.000000 16 C 4.300875 3.103182 3.954307 3.772622 1.477863 17 C 3.812953 3.498984 4.247319 3.362249 2.328712 18 C 3.927712 3.385605 4.575676 4.645263 2.264587 19 O 4.358499 2.821358 4.404483 5.477555 1.402913 20 H 5.090299 3.887170 4.497001 3.810375 2.246978 21 H 4.345386 4.519235 5.043121 3.068408 3.342749 22 O 4.309033 4.224042 5.384310 5.354839 3.384507 23 O 5.393422 2.910574 4.413448 6.057794 1.213525 16 17 18 19 20 16 C 0.000000 17 C 1.406024 0.000000 18 C 2.310427 1.488196 0.000000 19 O 2.345473 2.361335 1.402687 0.000000 20 H 1.089348 2.229958 3.328138 3.337737 0.000000 21 H 2.234929 1.094378 2.232158 3.336453 2.698114 22 O 3.511011 2.494837 1.215613 2.223239 4.497611 23 O 2.486929 3.529930 3.386203 2.223503 2.924100 21 22 23 21 H 0.000000 22 O 2.889950 0.000000 23 O 4.523265 4.410070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314123 -1.324209 0.223200 2 6 0 -2.254630 -0.755296 -0.654394 3 6 0 -2.337235 0.620331 -0.702316 4 6 0 -1.422511 1.355775 0.026414 5 6 0 -0.980973 0.887276 1.374346 6 6 0 -1.011505 -0.626905 1.503516 7 1 0 -2.750896 -1.355828 -1.430140 8 1 0 -1.058751 -2.399538 0.192694 9 1 0 -1.344040 2.437537 -0.169752 10 1 0 0.045402 1.278898 1.614524 11 1 0 -1.647965 1.348941 2.150550 12 1 0 -0.054043 -1.000344 1.956956 13 1 0 -1.840114 -0.914823 2.211026 14 1 0 -3.013295 1.115169 -1.408163 15 6 0 1.375639 -1.165654 -0.230082 16 6 0 0.293705 -0.675713 -1.109545 17 6 0 0.308854 0.729452 -1.062812 18 6 0 1.476404 1.096647 -0.216217 19 8 0 2.047563 -0.065395 0.323193 20 1 0 -0.101042 -1.288272 -1.919251 21 1 0 0.006507 1.407193 -1.867124 22 8 0 2.033866 2.141799 0.056929 23 8 0 1.788130 -2.261299 0.089382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305309 0.8771240 0.6771021 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1105610101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998114 -0.050172 0.013871 0.032548 Ang= -7.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.458714098879E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009934641 -0.003632327 0.002021904 2 6 -0.017218810 -0.016425567 0.011223078 3 6 0.013457363 -0.000730443 -0.007638788 4 6 -0.011302136 0.021888468 0.000090551 5 6 0.001666752 0.002109719 0.002357995 6 6 -0.000035185 -0.001823643 -0.002419589 7 1 -0.003088638 -0.002753822 -0.002545912 8 1 0.002854484 0.000669422 -0.002495350 9 1 -0.002153808 0.002854677 0.000141184 10 1 0.000446225 -0.000363299 0.000528589 11 1 0.001015271 -0.001641971 -0.002689327 12 1 0.001980573 -0.000342359 0.001290806 13 1 -0.002001110 0.000664585 -0.000164493 14 1 0.004702541 -0.000091396 0.000706614 15 6 0.005818812 0.002815157 -0.001327490 16 6 -0.000129723 -0.007776299 -0.008606926 17 6 0.008608737 0.002711976 0.001819048 18 6 0.003101574 -0.000450931 -0.003804180 19 8 -0.005727163 0.003975290 0.003943407 20 1 0.000783342 -0.001708109 0.001082996 21 1 0.000526781 -0.001260014 0.000456108 22 8 -0.000500917 0.012501868 -0.000812629 23 8 -0.012739606 -0.011190980 0.006842404 ------------------------------------------------------------------- Cartesian Forces: Max 0.021888468 RMS 0.006164780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019338014 RMS 0.003595391 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10771 -0.00113 0.00543 0.00680 0.00808 Eigenvalues --- 0.01065 0.01494 0.01820 0.01925 0.02522 Eigenvalues --- 0.02974 0.03332 0.03483 0.03534 0.03775 Eigenvalues --- 0.04551 0.04924 0.04995 0.05851 0.06944 Eigenvalues --- 0.07185 0.07691 0.07791 0.07954 0.08461 Eigenvalues --- 0.08495 0.09039 0.09305 0.10259 0.10580 Eigenvalues --- 0.11892 0.12614 0.13681 0.14691 0.15677 Eigenvalues --- 0.15982 0.20038 0.22073 0.24456 0.24994 Eigenvalues --- 0.25551 0.26695 0.27925 0.28701 0.30069 Eigenvalues --- 0.32864 0.35163 0.36539 0.37176 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37234 0.37246 Eigenvalues --- 0.37258 0.37439 0.37630 0.38172 0.41108 Eigenvalues --- 0.57796 0.80244 0.847441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59078 0.56584 0.16052 -0.15654 -0.14313 D83 R1 R5 D2 D84 1 -0.13750 -0.13658 0.12153 -0.11893 -0.11398 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14270 -0.13658 -0.00221 -0.10771 2 R2 -0.05287 -0.04256 0.00248 -0.00113 3 R3 0.00229 -0.00379 -0.00039 0.00543 4 R4 -0.38257 0.56584 -0.00097 0.00680 5 R5 -0.09039 0.12153 -0.00040 0.00808 6 R6 0.00189 -0.00153 -0.00035 0.01065 7 R7 0.05362 -0.15654 -0.00007 0.01494 8 R8 0.00164 -0.00112 -0.00078 0.01820 9 R9 0.04771 -0.03871 -0.00008 0.01925 10 R10 0.00206 -0.00320 0.00165 0.02522 11 R11 -0.41963 0.59078 0.00127 0.02974 12 R12 0.00833 -0.01730 0.00083 0.03332 13 R13 0.00349 -0.00024 0.00050 0.03483 14 R14 0.00338 0.00066 -0.00048 0.03534 15 R15 0.00342 0.00312 -0.00260 0.03775 16 R16 0.00365 0.00294 0.00063 0.04551 17 R17 0.00058 -0.01465 -0.00137 0.04924 18 R18 0.01424 -0.01180 0.00063 0.04995 19 R19 -0.00288 0.00233 0.00174 0.05851 20 R20 0.10339 -0.14313 0.00105 0.06944 21 R21 0.00124 -0.00612 -0.00031 0.07185 22 R22 -0.01626 -0.00821 0.00201 0.07691 23 R23 0.00156 -0.01254 -0.00225 0.07791 24 R24 -0.00244 -0.00923 -0.00200 0.07954 25 R25 -0.00274 0.00142 0.00101 0.08461 26 A1 -0.00582 0.02965 0.00010 0.08495 27 A2 -0.01865 -0.01155 0.00357 0.09039 28 A3 0.00157 -0.04048 0.00017 0.09305 29 A4 0.03302 0.01481 0.00319 0.10259 30 A5 -0.01792 -0.01367 -0.00277 0.10580 31 A6 -0.01046 -0.03617 -0.00045 0.11892 32 A7 0.04503 0.01174 0.00050 0.12614 33 A8 -0.02533 0.00310 -0.00081 0.13681 34 A9 -0.02082 -0.02091 0.00419 0.14691 35 A10 -0.03567 -0.00102 -0.00062 0.15677 36 A11 0.01526 -0.02446 -0.00080 0.15982 37 A12 0.01911 0.02343 0.00342 0.20038 38 A13 0.01163 0.02986 0.00478 0.22073 39 A14 0.02427 0.01608 0.00146 0.24456 40 A15 -0.02690 -0.01812 -0.00005 0.24994 41 A16 -0.02411 -0.00669 -0.00478 0.25551 42 A17 -0.00964 -0.03729 0.00056 0.26695 43 A18 0.00977 -0.03664 -0.00051 0.27925 44 A19 0.03829 0.01871 0.00346 0.28701 45 A20 -0.01970 -0.00550 -0.00413 0.30069 46 A21 -0.00223 -0.01177 0.00460 0.32864 47 A22 -0.00764 0.00735 0.00055 0.35163 48 A23 -0.01377 -0.01065 -0.00574 0.36539 49 A24 0.00214 -0.00011 -0.00107 0.37176 50 A25 -0.03425 0.00355 -0.00010 0.37230 51 A26 0.01885 0.01010 -0.00014 0.37230 52 A27 0.00188 -0.01243 0.00011 0.37230 53 A28 0.00971 0.01024 0.00041 0.37231 54 A29 0.01107 -0.01062 -0.00164 0.37234 55 A30 -0.00620 -0.00299 -0.00280 0.37246 56 A31 0.00824 -0.00186 -0.00118 0.37258 57 A32 0.00095 -0.00044 0.00056 0.37439 58 A33 -0.00912 0.00230 -0.00309 0.37630 59 A34 0.04395 -0.06468 -0.00332 0.38172 60 A35 0.03149 -0.02226 -0.02622 0.41108 61 A36 -0.06817 -0.01478 0.01978 0.57796 62 A37 -0.03473 0.01701 -0.00353 0.80244 63 A38 0.01056 0.00716 0.02651 0.84744 64 A39 0.02578 0.01761 0.000001000.00000 65 A40 0.01709 -0.03228 0.000001000.00000 66 A41 -0.04926 0.00630 0.000001000.00000 67 A42 0.02952 -0.08654 0.000001000.00000 68 A43 0.01798 0.01572 0.000001000.00000 69 A44 -0.01904 0.03444 0.000001000.00000 70 A45 -0.00229 0.02063 0.000001000.00000 71 A46 -0.00825 -0.00581 0.000001000.00000 72 A47 0.00960 0.01453 0.000001000.00000 73 A48 -0.00083 -0.00791 0.000001000.00000 74 A49 0.02796 -0.02617 0.000001000.00000 75 D1 0.05728 -0.08617 0.000001000.00000 76 D2 0.04933 -0.11893 0.000001000.00000 77 D3 0.09041 0.01733 0.000001000.00000 78 D4 0.08245 -0.01543 0.000001000.00000 79 D5 0.07784 -0.05161 0.000001000.00000 80 D6 0.06989 -0.08437 0.000001000.00000 81 D7 0.00574 0.07871 0.000001000.00000 82 D8 0.00439 0.05400 0.000001000.00000 83 D9 0.00125 0.05957 0.000001000.00000 84 D10 -0.01480 -0.01230 0.000001000.00000 85 D11 -0.01615 -0.03701 0.000001000.00000 86 D12 -0.01929 -0.03144 0.000001000.00000 87 D13 -0.00473 0.03206 0.000001000.00000 88 D14 -0.00608 0.00734 0.000001000.00000 89 D15 -0.00922 0.01292 0.000001000.00000 90 D16 -0.13497 0.04614 0.000001000.00000 91 D17 -0.11921 0.05453 0.000001000.00000 92 D18 -0.12827 0.04722 0.000001000.00000 93 D19 -0.12706 0.02825 0.000001000.00000 94 D20 -0.11130 0.03663 0.000001000.00000 95 D21 -0.12036 0.02933 0.000001000.00000 96 D22 -0.15413 0.02787 0.000001000.00000 97 D23 -0.13837 0.03626 0.000001000.00000 98 D24 -0.14743 0.02896 0.000001000.00000 99 D25 -0.07940 0.00935 0.000001000.00000 100 D26 -0.08756 -0.00383 0.000001000.00000 101 D27 -0.07077 0.03833 0.000001000.00000 102 D28 -0.07893 0.02515 0.000001000.00000 103 D29 0.08689 0.08277 0.000001000.00000 104 D30 0.06305 -0.01463 0.000001000.00000 105 D31 0.06154 0.03461 0.000001000.00000 106 D32 0.09537 0.10023 0.000001000.00000 107 D33 0.07153 0.00283 0.000001000.00000 108 D34 0.07003 0.05207 0.000001000.00000 109 D35 -0.02267 -0.07824 0.000001000.00000 110 D36 -0.01940 -0.05904 0.000001000.00000 111 D37 -0.02873 -0.06880 0.000001000.00000 112 D38 0.01228 0.02275 0.000001000.00000 113 D39 0.01555 0.04195 0.000001000.00000 114 D40 0.00621 0.03219 0.000001000.00000 115 D41 0.01229 -0.04108 0.000001000.00000 116 D42 0.01556 -0.02187 0.000001000.00000 117 D43 0.00623 -0.03164 0.000001000.00000 118 D44 -0.12060 0.03229 0.000001000.00000 119 D45 -0.12584 0.02573 0.000001000.00000 120 D46 -0.12638 0.03006 0.000001000.00000 121 D47 -0.11663 0.05113 0.000001000.00000 122 D48 -0.12187 0.04457 0.000001000.00000 123 D49 -0.12241 0.04890 0.000001000.00000 124 D50 -0.14159 0.02751 0.000001000.00000 125 D51 -0.14683 0.02095 0.000001000.00000 126 D52 -0.14738 0.02528 0.000001000.00000 127 D53 0.00371 0.00717 0.000001000.00000 128 D54 0.01026 0.03161 0.000001000.00000 129 D55 0.01482 0.02758 0.000001000.00000 130 D56 0.00726 -0.00482 0.000001000.00000 131 D57 0.01382 0.01963 0.000001000.00000 132 D58 0.01838 0.01559 0.000001000.00000 133 D59 0.01690 -0.00274 0.000001000.00000 134 D60 0.02346 0.02170 0.000001000.00000 135 D61 0.02802 0.01767 0.000001000.00000 136 D62 -0.11162 0.00119 0.000001000.00000 137 D63 -0.06870 -0.04280 0.000001000.00000 138 D64 -0.05974 0.05769 0.000001000.00000 139 D65 -0.12039 0.00030 0.000001000.00000 140 D66 -0.07746 -0.04370 0.000001000.00000 141 D67 -0.06850 0.05680 0.000001000.00000 142 D68 0.12553 0.03113 0.000001000.00000 143 D69 0.13250 0.03182 0.000001000.00000 144 D70 0.07581 -0.03826 0.000001000.00000 145 D71 0.03562 -0.03809 0.000001000.00000 146 D72 0.03173 0.08646 0.000001000.00000 147 D73 0.02764 0.03579 0.000001000.00000 148 D74 -0.01256 0.03596 0.000001000.00000 149 D75 -0.01644 0.16052 0.000001000.00000 150 D76 0.02368 -0.06778 0.000001000.00000 151 D77 -0.01651 -0.06761 0.000001000.00000 152 D78 -0.02040 0.05694 0.000001000.00000 153 D79 0.09680 -0.04511 0.000001000.00000 154 D80 0.11183 -0.02158 0.000001000.00000 155 D81 0.09123 -0.01833 0.000001000.00000 156 D82 0.10626 0.00520 0.000001000.00000 157 D83 0.10228 -0.13750 0.000001000.00000 158 D84 0.11731 -0.11398 0.000001000.00000 159 D85 -0.13391 -0.01075 0.000001000.00000 160 D86 -0.14621 -0.03011 0.000001000.00000 RFO step: Lambda0=4.551482115D-05 Lambda=-6.12874394D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11527320 RMS(Int)= 0.00496310 Iteration 2 RMS(Cart)= 0.00654889 RMS(Int)= 0.00154932 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00154928 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65800 -0.01076 0.00000 -0.05398 -0.05314 2.60485 R2 2.81374 0.00304 0.00000 -0.00946 -0.00929 2.80445 R3 2.08939 -0.00291 0.00000 -0.01187 -0.01187 2.07752 R4 4.13235 -0.00076 0.00000 0.00110 0.00113 4.13349 R5 2.60582 0.01934 0.00000 0.05957 0.06084 2.66666 R6 2.07758 0.00048 0.00000 -0.00063 -0.00063 2.07695 R7 2.61073 0.01861 0.00000 0.05593 0.05633 2.66705 R8 2.07021 0.00412 0.00000 0.01162 0.01162 2.08183 R9 2.82283 -0.00335 0.00000 -0.02565 -0.02576 2.79707 R10 2.08286 0.00130 0.00000 0.00373 0.00373 2.08659 R11 4.04256 0.00103 0.00000 0.05560 0.05485 4.09742 R12 2.87236 0.00459 0.00000 -0.00815 -0.00835 2.86400 R13 2.12499 -0.00010 0.00000 -0.00016 -0.00016 2.12484 R14 2.12164 0.00173 0.00000 0.00443 0.00443 2.12607 R15 2.12273 -0.00071 0.00000 -0.00773 -0.00773 2.11500 R16 2.12966 0.00071 0.00000 0.00271 0.00271 2.13237 R17 2.79276 0.00905 0.00000 0.03353 0.03318 2.82593 R18 2.65112 0.00922 0.00000 0.02862 0.02825 2.67937 R19 2.29323 0.01827 0.00000 0.02620 0.02620 2.31943 R20 2.65700 0.01132 0.00000 0.02269 0.02162 2.67862 R21 2.05857 0.00201 0.00000 0.00773 0.00773 2.06630 R22 2.81228 0.00606 0.00000 0.01448 0.01493 2.82721 R23 2.06807 0.00016 0.00000 -0.00126 -0.00126 2.06681 R24 2.65069 0.00830 0.00000 0.02679 0.02691 2.67760 R25 2.29718 0.01241 0.00000 0.01584 0.01584 2.31302 A1 2.07485 0.00113 0.00000 -0.01096 -0.01086 2.06399 A2 2.13011 -0.00279 0.00000 -0.01271 -0.01248 2.11763 A3 1.56222 0.00325 0.00000 0.02695 0.02580 1.58802 A4 2.01778 0.00133 0.00000 0.01761 0.01757 2.03536 A5 1.80878 -0.00369 0.00000 -0.00423 -0.00604 1.80274 A6 1.67276 0.00088 0.00000 -0.00883 -0.00673 1.66602 A7 2.05470 0.00020 0.00000 -0.00455 -0.00581 2.04890 A8 2.11899 -0.00270 0.00000 -0.00899 -0.00882 2.11017 A9 2.08674 0.00269 0.00000 0.02162 0.02184 2.10858 A10 2.06356 -0.00320 0.00000 0.00053 -0.00117 2.06240 A11 2.10595 0.00138 0.00000 -0.00592 -0.00526 2.10069 A12 2.10366 0.00181 0.00000 0.00321 0.00406 2.10772 A13 2.09986 -0.00238 0.00000 0.00093 -0.00058 2.09928 A14 2.06659 0.00208 0.00000 0.03320 0.03378 2.10037 A15 1.68247 -0.00094 0.00000 -0.06112 -0.06192 1.62054 A16 2.03462 0.00066 0.00000 -0.01580 -0.01576 2.01886 A17 1.69955 -0.00043 0.00000 0.01161 0.01009 1.70964 A18 1.71036 0.00056 0.00000 0.00790 0.01063 1.72099 A19 1.96404 0.00055 0.00000 0.01137 0.00853 1.97257 A20 1.93189 -0.00119 0.00000 -0.00797 -0.00638 1.92551 A21 1.89578 0.00010 0.00000 -0.00231 -0.00210 1.89368 A22 1.92529 0.00012 0.00000 -0.00395 -0.00441 1.92088 A23 1.91659 -0.00061 0.00000 -0.00951 -0.00728 1.90931 A24 1.82490 0.00106 0.00000 0.01223 0.01178 1.83668 A25 1.97963 0.00390 0.00000 0.00748 0.00358 1.98320 A26 1.94405 -0.00183 0.00000 -0.01338 -0.01273 1.93132 A27 1.84496 -0.00060 0.00000 0.00815 0.00988 1.85484 A28 1.92662 -0.00162 0.00000 -0.00792 -0.00704 1.91958 A29 1.89930 -0.00057 0.00000 -0.00304 -0.00171 1.89759 A30 1.86330 0.00063 0.00000 0.00997 0.00941 1.87271 A31 1.90215 -0.00097 0.00000 -0.00654 -0.00731 1.89484 A32 2.35297 0.00010 0.00000 -0.00019 -0.00041 2.35256 A33 2.02803 0.00088 0.00000 0.00633 0.00629 2.03431 A34 1.64815 0.00058 0.00000 0.03261 0.03533 1.68348 A35 1.85880 0.00156 0.00000 0.03840 0.03232 1.89112 A36 1.59061 -0.00116 0.00000 -0.03923 -0.03681 1.55380 A37 1.87932 -0.00133 0.00000 -0.00981 -0.00974 1.86958 A38 2.11905 -0.00011 0.00000 -0.00889 -0.00924 2.10981 A39 2.20258 0.00108 0.00000 0.00748 0.00777 2.21034 A40 1.87633 -0.00014 0.00000 -0.01490 -0.02178 1.85456 A41 1.84738 -0.00342 0.00000 -0.09038 -0.08772 1.75965 A42 1.54009 0.00149 0.00000 0.02440 0.02803 1.56812 A43 1.84829 0.00189 0.00000 0.01913 0.01910 1.86739 A44 2.20373 -0.00025 0.00000 0.00136 0.00027 2.20400 A45 2.07377 -0.00077 0.00000 0.02178 0.02041 2.09419 A46 1.91114 -0.00129 0.00000 -0.01517 -0.01589 1.89525 A47 2.34583 0.00023 0.00000 0.00233 0.00052 2.34635 A48 2.02543 0.00106 0.00000 0.00928 0.00786 2.03329 A49 1.87867 0.00187 0.00000 0.01333 0.01329 1.89197 D1 0.57647 -0.00043 0.00000 0.02004 0.01970 0.59617 D2 -2.79377 0.00087 0.00000 0.06288 0.06133 -2.73244 D3 -2.94779 -0.00111 0.00000 0.00541 0.00658 -2.94121 D4 -0.03485 0.00019 0.00000 0.04825 0.04821 0.01336 D5 -1.26202 0.00180 0.00000 0.01112 0.01373 -1.24829 D6 1.65092 0.00310 0.00000 0.05397 0.05536 1.70628 D7 -0.66043 -0.00201 0.00000 -0.11293 -0.11265 -0.77308 D8 -2.84675 -0.00142 0.00000 -0.09736 -0.09586 -2.94261 D9 1.41912 -0.00091 0.00000 -0.10713 -0.10618 1.31294 D10 2.83978 -0.00049 0.00000 -0.09316 -0.09403 2.74575 D11 0.65346 0.00010 0.00000 -0.07759 -0.07724 0.57622 D12 -1.36386 0.00061 0.00000 -0.08736 -0.08756 -1.45141 D13 1.03441 0.00003 0.00000 -0.08694 -0.08912 0.94529 D14 -1.15191 0.00062 0.00000 -0.07137 -0.07233 -1.22424 D15 3.11396 0.00113 0.00000 -0.08113 -0.08264 3.03132 D16 3.08861 0.00186 0.00000 -0.11912 -0.11874 2.96986 D17 1.17025 0.00278 0.00000 -0.12720 -0.12838 1.04187 D18 -1.07177 0.00167 0.00000 -0.12979 -0.13007 -1.20184 D19 1.00006 0.00027 0.00000 -0.11461 -0.11378 0.88628 D20 -0.91830 0.00119 0.00000 -0.12269 -0.12342 -1.04172 D21 3.12287 0.00008 0.00000 -0.12528 -0.12511 2.99776 D22 -1.06221 -0.00052 0.00000 -0.12929 -0.12868 -1.19089 D23 -2.98057 0.00040 0.00000 -0.13737 -0.13832 -3.11889 D24 1.06059 -0.00071 0.00000 -0.13996 -0.14001 0.92058 D25 0.09150 -0.00104 0.00000 -0.00105 -0.00151 0.08999 D26 3.08230 -0.00096 0.00000 -0.01711 -0.01786 3.06444 D27 -2.82581 -0.00160 0.00000 -0.03900 -0.03895 -2.86476 D28 0.16498 -0.00151 0.00000 -0.05506 -0.05529 0.10969 D29 -0.66028 0.00163 0.00000 0.06625 0.06667 -0.59361 D30 2.91984 0.00055 0.00000 0.02373 0.02297 2.94281 D31 1.12744 -0.00005 0.00000 0.04212 0.04043 1.16787 D32 2.63191 0.00158 0.00000 0.08311 0.08392 2.71582 D33 -0.07116 0.00050 0.00000 0.04059 0.04022 -0.03093 D34 -1.86356 -0.00010 0.00000 0.05898 0.05768 -1.80588 D35 0.51951 -0.00108 0.00000 -0.14406 -0.14281 0.37670 D36 2.68273 -0.00142 0.00000 -0.14689 -0.14717 2.53557 D37 -1.60634 -0.00074 0.00000 -0.13786 -0.13770 -1.74404 D38 -3.05288 0.00034 0.00000 -0.09050 -0.08921 3.14109 D39 -0.88966 0.00001 0.00000 -0.09333 -0.09357 -0.98323 D40 1.10445 0.00069 0.00000 -0.08430 -0.08410 1.02034 D41 -1.25863 0.00091 0.00000 -0.07905 -0.07566 -1.33429 D42 0.90459 0.00057 0.00000 -0.08188 -0.08002 0.82458 D43 2.89870 0.00126 0.00000 -0.07285 -0.07055 2.82815 D44 -0.89856 0.00046 0.00000 -0.15615 -0.15355 -1.05211 D45 -2.86796 -0.00005 0.00000 -0.12960 -0.12932 -2.99728 D46 1.32936 0.00072 0.00000 -0.14861 -0.14753 1.18183 D47 1.22689 -0.00229 0.00000 -0.16628 -0.16519 1.06170 D48 -0.74251 -0.00281 0.00000 -0.13973 -0.14096 -0.88347 D49 -2.82838 -0.00203 0.00000 -0.15874 -0.15917 -2.98755 D50 -2.99198 -0.00159 0.00000 -0.17820 -0.17670 3.11450 D51 1.32180 -0.00210 0.00000 -0.15165 -0.15247 1.16933 D52 -0.76407 -0.00133 0.00000 -0.17065 -0.17067 -0.93474 D53 0.12014 -0.00066 0.00000 0.14793 0.14903 0.26918 D54 2.31578 -0.00140 0.00000 0.12948 0.12926 2.44504 D55 -1.92797 -0.00190 0.00000 0.13524 0.13563 -1.79235 D56 -2.04673 0.00040 0.00000 0.15302 0.15450 -1.89223 D57 0.14890 -0.00034 0.00000 0.13458 0.13472 0.28363 D58 2.18834 -0.00084 0.00000 0.14033 0.14109 2.32943 D59 2.23414 -0.00060 0.00000 0.14595 0.14694 2.38108 D60 -1.85341 -0.00133 0.00000 0.12750 0.12716 -1.72625 D61 0.18602 -0.00184 0.00000 0.13325 0.13353 0.31955 D62 -1.91624 -0.00041 0.00000 -0.10277 -0.09788 -2.01411 D63 -0.01579 0.00121 0.00000 -0.05183 -0.05236 -0.06815 D64 2.72547 0.00061 0.00000 -0.07563 -0.07496 2.65051 D65 1.23548 -0.00115 0.00000 -0.04917 -0.04531 1.19017 D66 3.13593 0.00048 0.00000 0.00177 0.00020 3.13613 D67 -0.40600 -0.00013 0.00000 -0.02203 -0.02240 -0.42840 D68 -0.04623 -0.00014 0.00000 0.05109 0.05283 0.00660 D69 3.08736 0.00044 0.00000 0.00868 0.01111 3.09847 D70 -0.15095 0.00223 0.00000 0.17910 0.17956 0.02861 D71 1.81784 -0.00085 0.00000 0.07851 0.07958 1.89741 D72 -1.91439 0.00048 0.00000 0.15820 0.16002 -1.75438 D73 -1.90172 0.00147 0.00000 0.13194 0.13142 -1.77030 D74 0.06707 -0.00161 0.00000 0.03136 0.03143 0.09850 D75 2.61802 -0.00028 0.00000 0.11105 0.11187 2.72989 D76 1.66470 0.00250 0.00000 0.16231 0.16108 1.82579 D77 -2.64970 -0.00057 0.00000 0.06173 0.06110 -2.58860 D78 -0.09874 0.00076 0.00000 0.14142 0.14154 0.04279 D79 1.89067 0.00082 0.00000 -0.04817 -0.05288 1.83780 D80 -1.29664 0.00063 0.00000 -0.15163 -0.15528 -1.45193 D81 -0.09817 0.00165 0.00000 -0.00015 0.00070 -0.09748 D82 2.99769 0.00146 0.00000 -0.10361 -0.10171 2.89598 D83 -2.70168 0.00033 0.00000 -0.06453 -0.06555 -2.76723 D84 0.39418 0.00013 0.00000 -0.16799 -0.16795 0.22623 D85 0.08887 -0.00090 0.00000 -0.03251 -0.03423 0.05464 D86 -3.01637 -0.00073 0.00000 0.04981 0.04745 -2.96892 Item Value Threshold Converged? Maximum Force 0.019338 0.000450 NO RMS Force 0.003595 0.000300 NO Maximum Displacement 0.548428 0.001800 NO RMS Displacement 0.115051 0.001200 NO Predicted change in Energy=-5.561289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.319982 -0.856157 0.999467 2 6 0 -3.058721 -0.899695 0.445037 3 6 0 -2.487663 0.323479 0.033893 4 6 0 -3.190172 1.514713 0.315555 5 6 0 -4.670169 1.529593 0.300951 6 6 0 -5.278548 0.153936 0.486368 7 1 0 -2.454538 -1.816795 0.488083 8 1 0 -4.750817 -1.729738 1.509235 9 1 0 -2.700604 2.495548 0.183320 10 1 0 -5.061409 2.233278 1.085850 11 1 0 -5.013174 1.960688 -0.680007 12 1 0 -6.176672 0.219309 1.150996 13 1 0 -5.630278 -0.224779 -0.516705 14 1 0 -1.454838 0.355281 -0.348088 15 6 0 -4.856304 0.412432 3.420096 16 6 0 -3.531166 0.075641 2.814407 17 6 0 -2.913331 1.299783 2.455301 18 6 0 -3.791894 2.398731 2.963971 19 8 0 -4.971788 1.823463 3.497449 20 1 0 -3.026584 -0.864064 3.055153 21 1 0 -1.840323 1.471061 2.330715 22 8 0 -3.650001 3.603561 3.126498 23 8 0 -5.784129 -0.240585 3.888278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378429 0.000000 3 C 2.383541 1.411134 0.000000 4 C 2.713896 2.421447 1.411343 0.000000 5 C 2.510451 2.918727 2.507860 1.480144 0.000000 6 C 1.484051 2.457535 2.832405 2.498441 1.515566 7 H 2.159680 1.099073 2.188186 3.416118 4.017755 8 H 1.099375 2.164412 3.393258 3.793013 3.477024 9 H 3.810828 3.424094 2.187592 1.104175 2.196837 10 H 3.178331 3.773184 3.373146 2.147376 1.124415 11 H 3.351979 3.642444 3.093269 2.124470 1.125066 12 H 2.151020 3.387059 3.855847 3.360836 2.170017 13 H 2.101021 2.827254 3.237248 3.110081 2.160600 14 H 3.390064 2.185509 1.101657 2.189997 3.484051 15 C 2.785032 3.715368 4.133369 3.691774 3.318398 16 C 2.187347 2.605456 2.980198 2.903699 3.119097 17 C 2.957398 2.983287 2.645293 2.168259 2.789358 18 C 3.838288 4.214521 3.820085 2.856163 2.935719 19 O 3.720905 4.515821 4.518523 3.659773 3.224118 20 H 2.428742 2.610558 3.290700 3.631906 4.002074 21 H 3.651969 3.265082 2.647902 2.425875 3.483015 22 O 4.986204 5.274387 4.655553 3.532157 3.650453 23 O 3.296648 4.440516 5.103052 4.751214 4.152512 6 7 8 9 10 6 C 0.000000 7 H 3.443663 0.000000 8 H 2.207483 2.514604 0.000000 9 H 3.495824 4.330096 4.880007 0.000000 10 H 2.174901 4.853472 3.997651 2.541014 0.000000 11 H 2.166843 4.709611 4.298937 2.525746 1.787424 12 H 1.119209 4.294119 2.441348 4.266229 2.303069 13 H 1.128403 3.691807 2.672599 4.058720 2.988952 14 H 3.918879 2.533080 4.319772 2.532799 4.311659 15 C 2.975209 4.397116 2.872526 4.411704 2.967532 16 C 2.911913 3.186256 2.539766 3.669932 3.159897 17 C 3.283887 3.713959 3.667341 2.576238 2.713125 18 C 3.658929 5.068452 4.481076 2.988697 2.272967 19 O 3.456593 5.352038 4.077629 4.073503 2.447813 20 H 3.564593 2.797282 2.472294 4.431781 4.196688 21 H 4.117988 3.818711 4.403512 2.530012 3.536391 22 O 4.639221 6.145781 5.680794 3.285018 2.834430 23 O 3.461828 5.013177 2.990845 5.542676 3.807351 11 12 13 14 15 11 H 0.000000 12 H 2.781852 0.000000 13 H 2.276785 1.810245 0.000000 14 H 3.917813 4.955951 4.218909 0.000000 15 C 4.385493 2.632391 4.062446 5.076657 0.000000 16 C 4.238004 3.128303 3.948776 3.793509 1.495419 17 C 3.830965 3.676688 4.305683 3.298223 2.343794 18 C 3.868072 3.704581 4.730493 4.539522 2.299218 19 O 4.179914 3.087215 4.554376 5.414116 1.417861 20 H 5.086962 3.837000 4.466104 3.941984 2.260642 21 H 4.401268 4.665034 5.034623 2.927380 3.376920 22 O 4.364258 4.662600 5.643635 5.238589 3.424132 23 O 5.129249 2.803267 4.407697 6.086429 1.227389 16 17 18 19 20 16 C 0.000000 17 C 1.417463 0.000000 18 C 2.342455 1.496097 0.000000 19 O 2.365760 2.365916 1.416927 0.000000 20 H 1.093438 2.248307 3.352588 3.346976 0.000000 21 H 2.245018 1.093711 2.251714 3.360287 2.717505 22 O 3.543691 2.510096 1.223996 2.247994 4.511476 23 O 2.515758 3.559163 3.433559 2.252318 2.947351 21 22 23 21 H 0.000000 22 O 2.907879 0.000000 23 O 4.572673 4.462317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528716 -1.219116 0.002917 2 6 0 -2.335231 -0.410988 -0.769436 3 6 0 -2.214208 0.984068 -0.594869 4 6 0 -1.206505 1.462334 0.269818 5 6 0 -0.828855 0.690303 1.474880 6 6 0 -1.203029 -0.775351 1.381107 7 1 0 -2.912235 -0.825470 -1.608027 8 1 0 -1.430273 -2.294240 -0.204554 9 1 0 -0.954163 2.537064 0.291722 10 1 0 0.272354 0.795046 1.676560 11 1 0 -1.337774 1.149492 2.367024 12 1 0 -0.388220 -1.406781 1.817010 13 1 0 -2.131151 -0.952436 1.997972 14 1 0 -2.781434 1.676833 -1.236726 15 6 0 1.245430 -1.249883 -0.241157 16 6 0 0.233985 -0.623147 -1.146949 17 6 0 0.386488 0.781565 -1.034129 18 6 0 1.581672 1.023417 -0.167325 19 8 0 2.041760 -0.222777 0.325624 20 1 0 -0.164865 -1.169365 -2.006118 21 1 0 0.091417 1.526447 -1.778634 22 8 0 2.279375 1.998817 0.077563 23 8 0 1.547636 -2.403016 0.051144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195603 0.8716082 0.6701462 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8142100007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997570 -0.047028 0.002287 0.051348 Ang= -7.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.454984297036E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008410744 -0.003988823 0.003939196 2 6 0.017602027 0.011961850 -0.007868396 3 6 -0.009945958 0.008101412 0.005165596 4 6 0.017192846 -0.017282399 -0.007600178 5 6 -0.004725965 0.003261570 -0.000963276 6 6 -0.005775946 -0.000030341 -0.000996109 7 1 0.001071400 0.000548045 -0.002051194 8 1 -0.001455760 -0.001964103 0.000166659 9 1 0.000557573 -0.002163885 0.000526353 10 1 -0.001560529 0.000688324 -0.001070668 11 1 0.000393214 -0.000798216 -0.001541830 12 1 -0.001681652 0.000187129 0.001896414 13 1 -0.001692134 0.000157255 0.000883809 14 1 -0.002188979 0.000355440 0.002218945 15 6 0.001054412 0.001000461 0.008182259 16 6 -0.004359057 0.013948521 -0.001190796 17 6 -0.007173354 -0.006962853 0.006874648 18 6 0.003625429 -0.004935431 0.010635066 19 8 0.002114429 -0.003942566 -0.003536627 20 1 -0.000627046 0.001662223 -0.000494251 21 1 -0.001066518 -0.000611121 0.000904044 22 8 -0.004633608 -0.009793627 -0.005789796 23 8 0.011685922 0.010601137 -0.008289868 ------------------------------------------------------------------- Cartesian Forces: Max 0.017602027 RMS 0.006210473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017980266 RMS 0.003611314 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10578 -0.00438 0.00554 0.00795 0.01074 Eigenvalues --- 0.01134 0.01497 0.01818 0.01905 0.02513 Eigenvalues --- 0.02991 0.03311 0.03506 0.03532 0.03683 Eigenvalues --- 0.04560 0.04943 0.05001 0.05850 0.07059 Eigenvalues --- 0.07328 0.07717 0.07785 0.08135 0.08470 Eigenvalues --- 0.08537 0.09089 0.09363 0.10299 0.10460 Eigenvalues --- 0.11970 0.12756 0.13505 0.14709 0.15725 Eigenvalues --- 0.16002 0.19966 0.22120 0.24343 0.24845 Eigenvalues --- 0.25587 0.26587 0.27952 0.28760 0.29999 Eigenvalues --- 0.33045 0.35172 0.36544 0.37186 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37236 0.37252 Eigenvalues --- 0.37258 0.37447 0.37669 0.38153 0.41823 Eigenvalues --- 0.57914 0.80256 0.851741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 D83 1 0.59244 0.56516 0.16289 -0.15468 -0.14323 R20 R1 D84 R5 D2 1 -0.14290 -0.13862 -0.12514 0.12235 -0.11653 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14666 -0.13862 0.00507 -0.10578 2 R2 -0.05526 -0.04015 0.00312 -0.00438 3 R3 0.00049 -0.00403 -0.00019 0.00554 4 R4 -0.39288 0.56516 -0.00002 0.00795 5 R5 -0.08546 0.12235 0.00084 0.01074 6 R6 0.00048 -0.00161 0.00535 0.01134 7 R7 0.05586 -0.15468 -0.00111 0.01497 8 R8 0.00053 -0.00108 0.00001 0.01818 9 R9 0.05209 -0.04107 0.00030 0.01905 10 R10 0.00057 -0.00330 0.00002 0.02513 11 R11 -0.42992 0.59244 0.00053 0.02991 12 R12 0.00902 -0.01761 0.00021 0.03311 13 R13 0.00090 -0.00026 0.00097 0.03506 14 R14 0.00091 0.00077 0.00157 0.03532 15 R15 0.00082 0.00302 -0.00069 0.03683 16 R16 0.00097 0.00298 -0.00110 0.04560 17 R17 0.00433 -0.01615 -0.00018 0.04943 18 R18 0.01684 -0.01259 0.00004 0.05001 19 R19 -0.00052 0.00224 0.00067 0.05850 20 R20 0.10234 -0.14290 -0.00202 0.07059 21 R21 0.00039 -0.00622 0.00154 0.07328 22 R22 -0.01471 -0.00751 -0.00081 0.07717 23 R23 0.00039 -0.01279 -0.00089 0.07785 24 R24 -0.00041 -0.00915 0.00370 0.08135 25 R25 -0.00057 0.00137 0.00028 0.08470 26 A1 -0.00797 0.02961 -0.00021 0.08537 27 A2 -0.02194 -0.00816 0.00001 0.09089 28 A3 0.00937 -0.04496 -0.00185 0.09363 29 A4 0.03345 0.01328 0.00092 0.10299 30 A5 -0.01841 -0.00957 0.00006 0.10460 31 A6 -0.00363 -0.03644 -0.00099 0.11970 32 A7 0.04599 0.00884 -0.00180 0.12756 33 A8 -0.02529 0.00492 -0.00250 0.13505 34 A9 -0.02110 -0.01878 -0.00263 0.14709 35 A10 -0.04051 0.00202 0.00024 0.15725 36 A11 0.01724 -0.02604 -0.00079 0.16002 37 A12 0.02199 0.02179 -0.00207 0.19966 38 A13 0.00681 0.02672 -0.00687 0.22120 39 A14 0.02574 0.01390 -0.00332 0.24343 40 A15 -0.02639 -0.01750 0.00034 0.24845 41 A16 -0.02748 -0.00533 0.00911 0.25587 42 A17 -0.00317 -0.03782 0.00169 0.26587 43 A18 0.01830 -0.03697 -0.00088 0.27952 44 A19 0.04177 0.01416 -0.00785 0.28760 45 A20 -0.01907 -0.00484 0.00652 0.29999 46 A21 -0.00578 -0.00996 -0.01255 0.33045 47 A22 -0.01018 0.00899 -0.00289 0.35172 48 A23 -0.01455 -0.00993 0.00224 0.36544 49 A24 0.00513 0.00012 0.00308 0.37186 50 A25 -0.03896 0.00853 0.00015 0.37230 51 A26 0.01613 0.00928 -0.00036 0.37230 52 A27 0.00704 -0.01413 -0.00039 0.37230 53 A28 0.01210 0.00906 -0.00101 0.37232 54 A29 0.01040 -0.01208 0.00126 0.37236 55 A30 -0.00540 -0.00262 0.00242 0.37252 56 A31 0.01025 -0.00409 -0.00011 0.37258 57 A32 -0.00469 0.00132 -0.00082 0.37447 58 A33 -0.00516 0.00282 0.00261 0.37669 59 A34 0.05957 -0.06973 -0.00423 0.38153 60 A35 0.02644 -0.01535 0.02652 0.41823 61 A36 -0.06262 -0.01403 -0.01383 0.57914 62 A37 -0.03854 0.02008 0.00396 0.80256 63 A38 0.00972 0.00761 -0.02435 0.85174 64 A39 0.02393 0.01531 0.000001000.00000 65 A40 0.01097 -0.03217 0.000001000.00000 66 A41 -0.04913 0.00812 0.000001000.00000 67 A42 0.04526 -0.09088 0.000001000.00000 68 A43 0.02127 0.01104 0.000001000.00000 69 A44 -0.02683 0.03592 0.000001000.00000 70 A45 -0.00266 0.01624 0.000001000.00000 71 A46 -0.00883 -0.00286 0.000001000.00000 72 A47 0.00587 0.01304 0.000001000.00000 73 A48 0.00488 -0.00802 0.000001000.00000 74 A49 0.02231 -0.02722 0.000001000.00000 75 D1 0.07489 -0.08458 0.000001000.00000 76 D2 0.07048 -0.11653 0.000001000.00000 77 D3 0.09260 0.01794 0.000001000.00000 78 D4 0.08819 -0.01401 0.000001000.00000 79 D5 0.09209 -0.05328 0.000001000.00000 80 D6 0.08768 -0.08522 0.000001000.00000 81 D7 0.00441 0.07677 0.000001000.00000 82 D8 0.00506 0.05101 0.000001000.00000 83 D9 -0.00074 0.05734 0.000001000.00000 84 D10 -0.00045 -0.01584 0.000001000.00000 85 D11 0.00021 -0.04160 0.000001000.00000 86 D12 -0.00560 -0.03526 0.000001000.00000 87 D13 0.00227 0.02765 0.000001000.00000 88 D14 0.00292 0.00189 0.000001000.00000 89 D15 -0.00288 0.00823 0.000001000.00000 90 D16 -0.12269 0.03368 0.000001000.00000 91 D17 -0.11108 0.04335 0.000001000.00000 92 D18 -0.11765 0.03628 0.000001000.00000 93 D19 -0.11423 0.01701 0.000001000.00000 94 D20 -0.10262 0.02667 0.000001000.00000 95 D21 -0.10919 0.01961 0.000001000.00000 96 D22 -0.14394 0.01706 0.000001000.00000 97 D23 -0.13233 0.02673 0.000001000.00000 98 D24 -0.13890 0.01966 0.000001000.00000 99 D25 -0.08914 0.00747 0.000001000.00000 100 D26 -0.09565 -0.00523 0.000001000.00000 101 D27 -0.08425 0.03671 0.000001000.00000 102 D28 -0.09076 0.02401 0.000001000.00000 103 D29 0.07930 0.08678 0.000001000.00000 104 D30 0.07058 -0.01521 0.000001000.00000 105 D31 0.06076 0.03634 0.000001000.00000 106 D32 0.08635 0.10431 0.000001000.00000 107 D33 0.07763 0.00233 0.000001000.00000 108 D34 0.06781 0.05388 0.000001000.00000 109 D35 -0.00680 -0.08440 0.000001000.00000 110 D36 -0.00414 -0.06599 0.000001000.00000 111 D37 -0.01156 -0.07405 0.000001000.00000 112 D38 0.01270 0.01679 0.000001000.00000 113 D39 0.01535 0.03521 0.000001000.00000 114 D40 0.00793 0.02714 0.000001000.00000 115 D41 0.02474 -0.04669 0.000001000.00000 116 D42 0.02739 -0.02828 0.000001000.00000 117 D43 0.01997 -0.03634 0.000001000.00000 118 D44 -0.10796 0.02063 0.000001000.00000 119 D45 -0.11556 0.01574 0.000001000.00000 120 D46 -0.11743 0.01825 0.000001000.00000 121 D47 -0.10657 0.03911 0.000001000.00000 122 D48 -0.11417 0.03422 0.000001000.00000 123 D49 -0.11604 0.03673 0.000001000.00000 124 D50 -0.13155 0.01560 0.000001000.00000 125 D51 -0.13916 0.01070 0.000001000.00000 126 D52 -0.14102 0.01322 0.000001000.00000 127 D53 -0.00863 0.01222 0.000001000.00000 128 D54 -0.00685 0.03793 0.000001000.00000 129 D55 -0.00042 0.03286 0.000001000.00000 130 D56 -0.00627 0.00148 0.000001000.00000 131 D57 -0.00450 0.02718 0.000001000.00000 132 D58 0.00193 0.02212 0.000001000.00000 133 D59 0.00154 0.00194 0.000001000.00000 134 D60 0.00332 0.02764 0.000001000.00000 135 D61 0.00975 0.02258 0.000001000.00000 136 D62 -0.09640 -0.00224 0.000001000.00000 137 D63 -0.05499 -0.04003 0.000001000.00000 138 D64 -0.06028 0.05529 0.000001000.00000 139 D65 -0.10466 -0.00328 0.000001000.00000 140 D66 -0.06325 -0.04107 0.000001000.00000 141 D67 -0.06854 0.05424 0.000001000.00000 142 D68 0.12102 0.02845 0.000001000.00000 143 D69 0.12747 0.02928 0.000001000.00000 144 D70 0.07728 -0.04318 0.000001000.00000 145 D71 0.03527 -0.04285 0.000001000.00000 146 D72 0.02078 0.08672 0.000001000.00000 147 D73 0.01577 0.03299 0.000001000.00000 148 D74 -0.02624 0.03332 0.000001000.00000 149 D75 -0.04073 0.16289 0.000001000.00000 150 D76 0.02736 -0.06714 0.000001000.00000 151 D77 -0.01465 -0.06681 0.000001000.00000 152 D78 -0.02914 0.06276 0.000001000.00000 153 D79 0.09949 -0.04480 0.000001000.00000 154 D80 0.11659 -0.02671 0.000001000.00000 155 D81 0.10031 -0.01641 0.000001000.00000 156 D82 0.11741 0.00169 0.000001000.00000 157 D83 0.12280 -0.14323 0.000001000.00000 158 D84 0.13990 -0.12514 0.000001000.00000 159 D85 -0.13590 -0.01052 0.000001000.00000 160 D86 -0.14989 -0.02689 0.000001000.00000 RFO step: Lambda0=2.420872505D-04 Lambda=-8.60389883D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08649317 RMS(Int)= 0.00416084 Iteration 2 RMS(Cart)= 0.00442982 RMS(Int)= 0.00180194 Iteration 3 RMS(Cart)= 0.00001026 RMS(Int)= 0.00180193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60485 0.01446 0.00000 0.06203 0.06227 2.66713 R2 2.80445 0.00415 0.00000 0.03240 0.03250 2.83695 R3 2.07752 0.00221 0.00000 0.00780 0.00780 2.08532 R4 4.13349 0.00336 0.00000 -0.03238 -0.03255 4.10093 R5 2.66666 -0.01032 0.00000 -0.03445 -0.03430 2.63236 R6 2.07695 0.00005 0.00000 0.00125 0.00125 2.07819 R7 2.66705 -0.01798 0.00000 -0.05305 -0.05315 2.61390 R8 2.08183 -0.00281 0.00000 -0.00720 -0.00720 2.07463 R9 2.79707 0.00896 0.00000 0.04301 0.04289 2.83995 R10 2.08659 -0.00174 0.00000 -0.00379 -0.00379 2.08280 R11 4.09742 0.00489 0.00000 0.00316 0.00322 4.10064 R12 2.86400 0.00112 0.00000 0.02067 0.02074 2.88474 R13 2.12484 0.00023 0.00000 0.00241 0.00241 2.12725 R14 2.12607 0.00092 0.00000 0.00505 0.00505 2.13112 R15 2.11500 0.00249 0.00000 0.00644 0.00644 2.12144 R16 2.13237 -0.00031 0.00000 0.00109 0.00109 2.13346 R17 2.82593 -0.00853 0.00000 -0.02365 -0.02468 2.80125 R18 2.67937 -0.01067 0.00000 -0.03193 -0.03268 2.64669 R19 2.31943 -0.01764 0.00000 -0.02708 -0.02708 2.29234 R20 2.67862 -0.01467 0.00000 -0.02503 -0.02510 2.65352 R21 2.06630 -0.00183 0.00000 -0.00331 -0.00331 2.06299 R22 2.82721 -0.00762 0.00000 -0.03156 -0.03044 2.79677 R23 2.06681 -0.00125 0.00000 -0.00308 -0.00308 2.06374 R24 2.67760 -0.00845 0.00000 -0.02677 -0.02624 2.65137 R25 2.31302 -0.01095 0.00000 -0.01658 -0.01658 2.29643 A1 2.06399 -0.00090 0.00000 -0.01514 -0.01494 2.04905 A2 2.11763 0.00257 0.00000 0.01250 0.01247 2.13010 A3 1.58802 -0.00351 0.00000 0.00197 0.00091 1.58892 A4 2.03536 -0.00159 0.00000 0.00346 0.00340 2.03876 A5 1.80274 0.00295 0.00000 -0.00098 -0.00148 1.80126 A6 1.66602 0.00068 0.00000 -0.00231 -0.00106 1.66497 A7 2.04890 -0.00097 0.00000 0.00850 0.00823 2.05712 A8 2.11017 0.00245 0.00000 0.00991 0.00997 2.12014 A9 2.10858 -0.00159 0.00000 -0.01475 -0.01487 2.09371 A10 2.06240 0.00362 0.00000 0.00623 0.00533 2.06773 A11 2.10069 -0.00157 0.00000 -0.00075 -0.00057 2.10012 A12 2.10772 -0.00210 0.00000 -0.00866 -0.00828 2.09943 A13 2.09928 0.00318 0.00000 0.01926 0.01936 2.11864 A14 2.10037 -0.00228 0.00000 -0.01089 -0.01102 2.08935 A15 1.62054 -0.00033 0.00000 -0.03659 -0.03700 1.58354 A16 2.01886 -0.00093 0.00000 -0.00105 -0.00109 2.01777 A17 1.70964 0.00025 0.00000 0.01623 0.01515 1.72479 A18 1.72099 0.00024 0.00000 0.00253 0.00354 1.72452 A19 1.97257 -0.00031 0.00000 -0.00039 -0.00092 1.97165 A20 1.92551 0.00090 0.00000 0.00160 0.00142 1.92693 A21 1.89368 -0.00012 0.00000 0.00664 0.00707 1.90075 A22 1.92088 -0.00069 0.00000 -0.01085 -0.01085 1.91003 A23 1.90931 0.00036 0.00000 0.00552 0.00583 1.91514 A24 1.83668 -0.00011 0.00000 -0.00231 -0.00238 1.83430 A25 1.98320 -0.00461 0.00000 -0.02726 -0.02810 1.95510 A26 1.93132 0.00153 0.00000 0.01269 0.01336 1.94467 A27 1.85484 0.00142 0.00000 0.00391 0.00379 1.85863 A28 1.91958 0.00211 0.00000 0.01007 0.00994 1.92953 A29 1.89759 0.00073 0.00000 0.00583 0.00648 1.90407 A30 1.87271 -0.00108 0.00000 -0.00455 -0.00475 1.86796 A31 1.89484 0.00266 0.00000 0.01810 0.01249 1.90733 A32 2.35256 0.00053 0.00000 0.00443 0.00036 2.35292 A33 2.03431 -0.00309 0.00000 -0.01344 -0.01766 2.01665 A34 1.68348 0.00045 0.00000 0.04744 0.04869 1.73218 A35 1.89112 0.00091 0.00000 0.01592 0.01283 1.90395 A36 1.55380 -0.00012 0.00000 -0.02485 -0.02354 1.53026 A37 1.86958 0.00047 0.00000 -0.00704 -0.00749 1.86209 A38 2.10981 0.00063 0.00000 -0.00321 -0.00337 2.10644 A39 2.21034 -0.00159 0.00000 -0.00440 -0.00420 2.20615 A40 1.85456 0.00066 0.00000 -0.00916 -0.01272 1.84184 A41 1.75965 0.00174 0.00000 -0.04048 -0.03974 1.71991 A42 1.56812 -0.00177 0.00000 0.01817 0.01988 1.58801 A43 1.86739 -0.00152 0.00000 -0.01038 -0.00962 1.85777 A44 2.20400 0.00055 0.00000 0.00796 0.00765 2.21165 A45 2.09419 0.00087 0.00000 0.01689 0.01624 2.11042 A46 1.89525 0.00284 0.00000 0.01676 0.00800 1.90324 A47 2.34635 0.00065 0.00000 0.01640 0.00459 2.35094 A48 2.03329 -0.00315 0.00000 -0.00021 -0.01209 2.02120 A49 1.89197 -0.00440 0.00000 -0.02387 -0.02283 1.86914 D1 0.59617 0.00168 0.00000 0.00718 0.00769 0.60386 D2 -2.73244 0.00089 0.00000 0.02740 0.02725 -2.70519 D3 -2.94121 0.00154 0.00000 0.01009 0.01086 -2.93035 D4 0.01336 0.00075 0.00000 0.03031 0.03042 0.04378 D5 -1.24829 0.00042 0.00000 0.00974 0.01135 -1.23694 D6 1.70628 -0.00038 0.00000 0.02997 0.03091 1.73719 D7 -0.77308 0.00246 0.00000 -0.03011 -0.03021 -0.80329 D8 -2.94261 0.00193 0.00000 -0.03289 -0.03248 -2.97510 D9 1.31294 0.00163 0.00000 -0.03618 -0.03592 1.27702 D10 2.74575 0.00165 0.00000 -0.03520 -0.03556 2.71019 D11 0.57622 0.00113 0.00000 -0.03798 -0.03783 0.53838 D12 -1.45141 0.00082 0.00000 -0.04127 -0.04127 -1.49269 D13 0.94529 -0.00025 0.00000 -0.03317 -0.03469 0.91060 D14 -1.22424 -0.00078 0.00000 -0.03595 -0.03697 -1.26121 D15 3.03132 -0.00109 0.00000 -0.03924 -0.04041 2.99091 D16 2.96986 -0.00279 0.00000 -0.12162 -0.12124 2.84863 D17 1.04187 -0.00370 0.00000 -0.13670 -0.13685 0.90502 D18 -1.20184 -0.00215 0.00000 -0.12560 -0.12564 -1.32748 D19 0.88628 -0.00132 0.00000 -0.10630 -0.10575 0.78053 D20 -1.04172 -0.00224 0.00000 -0.12137 -0.12136 -1.16308 D21 2.99776 -0.00069 0.00000 -0.11027 -0.11015 2.88760 D22 -1.19089 -0.00057 0.00000 -0.10896 -0.10865 -1.29954 D23 -3.11889 -0.00149 0.00000 -0.12404 -0.12426 3.04004 D24 0.92058 0.00006 0.00000 -0.11294 -0.11305 0.80753 D25 0.08999 -0.00066 0.00000 0.00777 0.00766 0.09765 D26 3.06444 -0.00118 0.00000 -0.01437 -0.01529 3.04914 D27 -2.86476 -0.00032 0.00000 -0.01522 -0.01435 -2.87911 D28 0.10969 -0.00084 0.00000 -0.03736 -0.03731 0.07238 D29 -0.59361 -0.00073 0.00000 0.01414 0.01399 -0.57963 D30 2.94281 -0.00042 0.00000 -0.00700 -0.00762 2.93519 D31 1.16787 -0.00011 0.00000 0.01416 0.01189 1.17976 D32 2.71582 -0.00026 0.00000 0.03558 0.03616 2.75199 D33 -0.03093 0.00004 0.00000 0.01444 0.01455 -0.01638 D34 -1.80588 0.00036 0.00000 0.03560 0.03407 -1.77181 D35 0.37670 0.00131 0.00000 -0.05055 -0.05070 0.32600 D36 2.53557 0.00086 0.00000 -0.06381 -0.06445 2.47111 D37 -1.74404 0.00114 0.00000 -0.06197 -0.06253 -1.80657 D38 3.14109 0.00067 0.00000 -0.03277 -0.03233 3.10876 D39 -0.98323 0.00022 0.00000 -0.04603 -0.04609 -1.02932 D40 1.02034 0.00050 0.00000 -0.04419 -0.04416 0.97618 D41 -1.33429 0.00083 0.00000 -0.02159 -0.02054 -1.35483 D42 0.82458 0.00038 0.00000 -0.03485 -0.03430 0.79028 D43 2.82815 0.00066 0.00000 -0.03301 -0.03237 2.79578 D44 -1.05211 -0.00204 0.00000 -0.12911 -0.12823 -1.18034 D45 -2.99728 -0.00127 0.00000 -0.09914 -0.09952 -3.09680 D46 1.18183 -0.00196 0.00000 -0.11600 -0.11573 1.06611 D47 1.06170 0.00117 0.00000 -0.11424 -0.11370 0.94800 D48 -0.88347 0.00195 0.00000 -0.08426 -0.08498 -0.96846 D49 -2.98755 0.00125 0.00000 -0.10113 -0.10119 -3.08873 D50 3.11450 0.00033 0.00000 -0.11077 -0.11016 3.00434 D51 1.16933 0.00110 0.00000 -0.08080 -0.08145 1.08788 D52 -0.93474 0.00040 0.00000 -0.09766 -0.09765 -1.03239 D53 0.26918 -0.00063 0.00000 0.06388 0.06324 0.33241 D54 2.44504 -0.00039 0.00000 0.06824 0.06759 2.51262 D55 -1.79235 -0.00006 0.00000 0.07187 0.07140 -1.72094 D56 -1.89223 -0.00106 0.00000 0.07028 0.07017 -1.82206 D57 0.28363 -0.00082 0.00000 0.07464 0.07452 0.35815 D58 2.32943 -0.00049 0.00000 0.07827 0.07834 2.40777 D59 2.38108 -0.00074 0.00000 0.07599 0.07582 2.45690 D60 -1.72625 -0.00050 0.00000 0.08035 0.08017 -1.64607 D61 0.31955 -0.00017 0.00000 0.08398 0.08399 0.40354 D62 -2.01411 0.00030 0.00000 0.04066 0.04313 -1.97098 D63 -0.06815 0.00157 0.00000 0.07386 0.07371 0.00556 D64 2.65051 0.00009 0.00000 0.04163 0.04201 2.69251 D65 1.19017 -0.00159 0.00000 -0.15167 -0.14976 1.04040 D66 3.13613 -0.00033 0.00000 -0.11846 -0.11918 3.01695 D67 -0.42840 -0.00181 0.00000 -0.15070 -0.15089 -0.57929 D68 0.00660 -0.00187 0.00000 -0.14265 -0.14084 -0.13424 D69 3.09847 -0.00026 0.00000 0.01039 0.01115 3.10962 D70 0.02861 -0.00151 0.00000 0.12953 0.12957 0.15818 D71 1.89741 0.00010 0.00000 0.07633 0.07679 1.97420 D72 -1.75438 0.00005 0.00000 0.10933 0.11016 -1.64422 D73 -1.77030 -0.00257 0.00000 0.07283 0.07258 -1.69772 D74 0.09850 -0.00096 0.00000 0.01963 0.01980 0.11830 D75 2.72989 -0.00101 0.00000 0.05263 0.05317 2.78306 D76 1.82579 -0.00172 0.00000 0.10716 0.10646 1.93224 D77 -2.58860 -0.00011 0.00000 0.05396 0.05368 -2.53492 D78 0.04279 -0.00017 0.00000 0.08697 0.08705 0.12984 D79 1.83780 0.00055 0.00000 -0.13885 -0.14082 1.69698 D80 -1.45193 0.00332 0.00000 0.15351 0.15191 -1.30001 D81 -0.09748 -0.00038 0.00000 -0.10930 -0.10907 -0.20654 D82 2.89598 0.00240 0.00000 0.18306 0.18367 3.07965 D83 -2.76723 -0.00028 0.00000 -0.13740 -0.13770 -2.90493 D84 0.22623 0.00250 0.00000 0.15496 0.15504 0.38127 D85 0.05464 0.00133 0.00000 0.15608 0.15436 0.20900 D86 -2.96892 -0.00114 0.00000 -0.07816 -0.07770 -3.04662 Item Value Threshold Converged? Maximum Force 0.017980 0.000450 NO RMS Force 0.003611 0.000300 NO Maximum Displacement 0.354349 0.001800 NO RMS Displacement 0.087332 0.001200 NO Predicted change in Energy=-7.025139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298033 -0.885524 1.008414 2 6 0 -3.005644 -0.853191 0.442123 3 6 0 -2.495508 0.383655 0.054331 4 6 0 -3.226228 1.520342 0.349768 5 6 0 -4.728878 1.502736 0.365712 6 6 0 -5.306858 0.094808 0.484038 7 1 0 -2.353379 -1.738580 0.449080 8 1 0 -4.692673 -1.782459 1.515848 9 1 0 -2.762640 2.513436 0.233032 10 1 0 -5.119941 2.140135 1.207125 11 1 0 -5.110044 1.992870 -0.575710 12 1 0 -6.236799 0.102074 1.112865 13 1 0 -5.604561 -0.269676 -0.542178 14 1 0 -1.463234 0.468083 -0.309737 15 6 0 -4.866823 0.510194 3.389389 16 6 0 -3.572417 0.069455 2.816982 17 6 0 -2.867477 1.233402 2.470549 18 6 0 -3.661150 2.372244 2.983861 19 8 0 -4.926935 1.909386 3.373835 20 1 0 -3.137774 -0.891980 3.097176 21 1 0 -1.789623 1.323379 2.319622 22 8 0 -3.505199 3.576971 3.016620 23 8 0 -5.881289 -0.053071 3.743079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411383 0.000000 3 C 2.402121 1.392985 0.000000 4 C 2.714917 2.385550 1.383218 0.000000 5 C 2.510474 2.919892 2.517388 1.502838 0.000000 6 C 1.501249 2.489185 2.858630 2.525707 1.526540 7 H 2.195959 1.099732 2.163310 3.375249 4.019462 8 H 1.103505 2.205106 3.414032 3.797196 3.480895 9 H 3.809407 3.381856 2.153895 1.102169 2.214771 10 H 3.141597 3.743726 3.361816 2.169183 1.125692 11 H 3.384371 3.683009 3.134059 2.151408 1.127739 12 H 2.178319 3.435519 3.898338 3.414284 2.189501 13 H 2.119108 2.839667 3.232472 3.107443 2.175438 14 H 3.406738 2.165661 1.097845 2.156466 3.491585 15 C 2.817906 3.742885 4.094113 3.598785 3.185403 16 C 2.170121 2.610070 2.981727 2.883066 3.066010 17 C 2.945196 2.913327 2.588154 2.169965 2.822710 18 C 3.862780 4.158552 3.727648 2.802381 2.958173 19 O 3.715139 4.462973 4.388484 3.491237 3.041938 20 H 2.389387 2.658621 3.361347 3.657236 3.965749 21 H 3.590354 3.121084 2.552038 2.446007 3.533999 22 O 4.957353 5.148197 4.471231 3.379297 3.581501 23 O 3.267732 4.450376 5.026043 4.586888 3.892967 6 7 8 9 10 6 C 0.000000 7 H 3.476431 0.000000 8 H 2.228449 2.571423 0.000000 9 H 3.519348 4.277127 4.881123 0.000000 10 H 2.177420 4.824203 3.957855 2.577805 0.000000 11 H 2.182760 4.751118 4.336119 2.536801 1.788934 12 H 1.122616 4.348513 2.469450 4.319555 2.325930 13 H 1.128980 3.702764 2.712107 4.052552 3.016970 14 H 3.942443 2.497504 4.339007 2.483248 4.297457 15 C 2.967700 4.474349 2.965930 4.289891 2.735518 16 C 2.907156 3.219007 2.525373 3.647682 3.045355 17 C 3.345624 3.630883 3.652152 2.579915 2.737152 18 C 3.760876 5.003424 4.525556 2.897295 2.310571 19 O 3.433360 5.337137 4.139651 3.861825 2.187494 20 H 3.536547 2.888670 2.389824 4.465524 4.085952 21 H 4.153275 3.632126 4.326659 2.591690 3.604963 22 O 4.667484 6.014486 5.690861 3.070971 2.818894 23 O 3.312581 5.112487 3.060090 5.351016 3.438150 11 12 13 14 15 11 H 0.000000 12 H 2.774161 0.000000 13 H 2.316201 1.810273 0.000000 14 H 3.961685 4.994465 4.212945 0.000000 15 C 4.240224 2.688115 4.075497 5.026901 0.000000 16 C 4.192157 3.162911 3.940631 3.792615 1.482359 17 C 3.858185 3.804673 4.339055 3.207429 2.316179 18 C 3.861835 3.910021 4.815552 4.393683 2.255068 19 O 3.954668 3.177122 4.532399 5.257687 1.400569 20 H 5.069744 3.811770 4.440405 4.032482 2.245238 21 H 4.456048 4.767098 5.028069 2.784167 3.357802 22 O 4.241431 4.812570 5.645269 4.989936 3.376107 23 O 4.840727 2.658662 4.299643 6.017984 1.213056 16 17 18 19 20 16 C 0.000000 17 C 1.404183 0.000000 18 C 2.310532 1.479989 0.000000 19 O 2.351627 2.348243 1.403042 0.000000 20 H 1.091687 2.232257 3.307858 3.335459 0.000000 21 H 2.235632 1.092083 2.245874 3.361175 2.707382 22 O 3.513836 2.489418 1.215221 2.220310 4.484754 23 O 2.490694 3.515311 3.374549 2.213227 2.940721 21 22 23 21 H 0.000000 22 O 2.916795 0.000000 23 O 4.545611 4.398949 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599638 -1.163323 -0.134836 2 6 0 -2.341656 -0.163566 -0.799589 3 6 0 -2.099421 1.164278 -0.455264 4 6 0 -1.070165 1.439545 0.426867 5 6 0 -0.713514 0.488838 1.534783 6 6 0 -1.249890 -0.921770 1.304982 7 1 0 -2.972136 -0.399179 -1.669297 8 1 0 -1.587464 -2.211051 -0.481015 9 1 0 -0.731751 2.479463 0.564066 10 1 0 0.403000 0.447296 1.672090 11 1 0 -1.114205 0.894699 2.507675 12 1 0 -0.521210 -1.687100 1.683879 13 1 0 -2.204336 -1.054370 1.893239 14 1 0 -2.589138 1.977982 -1.006015 15 6 0 1.210916 -1.241110 -0.322808 16 6 0 0.205607 -0.579389 -1.188180 17 6 0 0.395565 0.804152 -1.041690 18 6 0 1.616120 0.974976 -0.222279 19 8 0 1.975303 -0.264601 0.328143 20 1 0 -0.195280 -1.088886 -2.066521 21 1 0 0.069661 1.584711 -1.732456 22 8 0 2.262555 1.930576 0.159444 23 8 0 1.427057 -2.385892 0.015218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2305440 0.8970909 0.6932413 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7621950696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999102 -0.037356 -0.003541 0.019672 Ang= -4.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.428211835392E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011062725 0.005853076 -0.007443935 2 6 -0.017065647 -0.007025377 0.005704412 3 6 0.004801733 -0.007245370 -0.003056619 4 6 -0.016027435 0.012272533 0.000417347 5 6 0.004288665 -0.002627731 -0.002411931 6 6 0.009091801 -0.001674705 0.000613396 7 1 -0.002041370 -0.000446275 -0.000018689 8 1 0.001346279 0.001065801 -0.003600305 9 1 -0.000940320 0.001154754 0.000675311 10 1 -0.000276975 0.000370921 -0.003807403 11 1 0.002522697 -0.002954357 0.000489170 12 1 0.002452992 0.000342610 0.001155413 13 1 -0.000514204 0.000758303 0.002070554 14 1 0.002037577 -0.000373800 -0.000564738 15 6 0.000500050 -0.002599187 -0.011441778 16 6 0.001551726 -0.010398798 0.001407624 17 6 0.010139892 0.001105295 0.004617923 18 6 -0.001940013 0.004677751 -0.017269133 19 8 -0.001673035 0.006029090 0.016551926 20 1 0.000840064 -0.000710209 0.000186088 21 1 0.000486434 -0.000299436 0.001657170 22 8 0.004503219 0.014088819 0.004153399 23 8 -0.015146853 -0.011363709 0.009914798 ------------------------------------------------------------------- Cartesian Forces: Max 0.017269133 RMS 0.006566167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020834576 RMS 0.003985784 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10387 -0.00293 0.00589 0.00808 0.01053 Eigenvalues --- 0.01443 0.01804 0.01889 0.02153 0.02493 Eigenvalues --- 0.02997 0.03313 0.03504 0.03563 0.03665 Eigenvalues --- 0.04628 0.04964 0.05022 0.05888 0.07045 Eigenvalues --- 0.07421 0.07626 0.07746 0.08179 0.08315 Eigenvalues --- 0.08524 0.08988 0.09588 0.10147 0.10431 Eigenvalues --- 0.11950 0.12870 0.13485 0.14732 0.15714 Eigenvalues --- 0.16027 0.19904 0.22086 0.24258 0.24761 Eigenvalues --- 0.25758 0.26496 0.27872 0.28995 0.30018 Eigenvalues --- 0.33332 0.35236 0.36544 0.37215 0.37230 Eigenvalues --- 0.37230 0.37232 0.37233 0.37235 0.37256 Eigenvalues --- 0.37268 0.37401 0.37550 0.38284 0.42978 Eigenvalues --- 0.57946 0.80270 0.862721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 D83 1 0.58985 0.56353 0.16330 -0.15466 -0.14982 R20 R1 D84 R5 D2 1 -0.14405 -0.13719 -0.12481 0.12321 -0.11818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14871 -0.13719 0.00220 -0.10387 2 R2 -0.05629 -0.03765 0.00001 -0.00293 3 R3 -0.00056 -0.00378 0.00081 0.00589 4 R4 -0.39919 0.56353 -0.00008 0.00808 5 R5 -0.08723 0.12321 0.00141 0.01053 6 R6 -0.00050 -0.00152 -0.00075 0.01443 7 R7 0.05445 -0.15466 0.00092 0.01804 8 R8 -0.00047 -0.00130 0.00179 0.01889 9 R9 0.05502 -0.04098 0.00696 0.02153 10 R10 -0.00054 -0.00343 0.00070 0.02493 11 R11 -0.43744 0.58985 0.00215 0.02997 12 R12 0.00941 -0.01655 0.00097 0.03313 13 R13 -0.00094 0.00002 -0.00096 0.03504 14 R14 -0.00097 0.00109 0.00214 0.03563 15 R15 -0.00089 0.00316 0.00102 0.03665 16 R16 -0.00099 0.00325 0.00320 0.04628 17 R17 0.00575 -0.01831 0.00021 0.04964 18 R18 0.01665 -0.01525 -0.00042 0.05022 19 R19 0.00076 0.00104 0.00009 0.05888 20 R20 0.10463 -0.14405 -0.00146 0.07045 21 R21 -0.00037 -0.00645 0.00120 0.07421 22 R22 -0.01219 -0.00872 0.00015 0.07626 23 R23 -0.00037 -0.01293 -0.00124 0.07746 24 R24 -0.00017 -0.00943 -0.00551 0.08179 25 R25 0.00073 0.00055 0.00613 0.08315 26 A1 -0.00722 0.02793 0.00003 0.08524 27 A2 -0.02586 -0.00488 0.00058 0.08988 28 A3 0.01413 -0.04795 -0.00977 0.09588 29 A4 0.03291 0.01234 0.00292 0.10147 30 A5 -0.01893 -0.00832 0.00061 0.10431 31 A6 0.00130 -0.03645 -0.00052 0.11950 32 A7 0.04634 0.00882 0.00379 0.12870 33 A8 -0.02512 0.00562 0.00074 0.13485 34 A9 -0.02143 -0.01870 -0.00180 0.14732 35 A10 -0.04428 0.00491 0.00068 0.15714 36 A11 0.01874 -0.02727 -0.00109 0.16027 37 A12 0.02437 0.01994 0.00278 0.19904 38 A13 0.00471 0.02538 0.00302 0.22086 39 A14 0.02497 0.01190 0.00134 0.24258 40 A15 -0.02206 -0.01637 0.00004 0.24761 41 A16 -0.02900 -0.00370 -0.00595 0.25758 42 A17 -0.00058 -0.03901 -0.00263 0.26496 43 A18 0.02379 -0.03727 0.00134 0.27872 44 A19 0.04381 0.01239 0.01018 0.28995 45 A20 -0.01802 -0.00509 -0.00613 0.30018 46 A21 -0.00870 -0.00860 0.01145 0.33332 47 A22 -0.01231 0.00992 0.01008 0.35236 48 A23 -0.01464 -0.00990 0.00039 0.36544 49 A24 0.00702 0.00015 -0.00307 0.37215 50 A25 -0.04139 0.01127 -0.00019 0.37230 51 A26 0.01428 0.00938 -0.00013 0.37230 52 A27 0.01028 -0.01555 -0.00020 0.37232 53 A28 0.01364 0.00830 -0.00166 0.37233 54 A29 0.00980 -0.01291 0.00049 0.37235 55 A30 -0.00513 -0.00269 0.00078 0.37256 56 A31 0.01604 -0.00445 -0.00340 0.37268 57 A32 -0.00867 0.00039 -0.00134 0.37401 58 A33 -0.00804 0.00318 0.00012 0.37550 59 A34 0.06609 -0.07473 0.00924 0.38284 60 A35 0.02289 -0.01073 -0.02790 0.42978 61 A36 -0.05766 -0.01326 0.00668 0.57946 62 A37 -0.03895 0.02342 -0.00288 0.80270 63 A38 0.00820 0.00918 0.02967 0.86272 64 A39 0.02174 0.01329 0.000001000.00000 65 A40 0.00859 -0.03212 0.000001000.00000 66 A41 -0.04941 0.01012 0.000001000.00000 67 A42 0.05518 -0.09407 0.000001000.00000 68 A43 0.02650 0.00803 0.000001000.00000 69 A44 -0.03321 0.03773 0.000001000.00000 70 A45 -0.00509 0.01480 0.000001000.00000 71 A46 -0.00414 -0.00205 0.000001000.00000 72 A47 0.00044 0.01317 0.000001000.00000 73 A48 0.00185 -0.01368 0.000001000.00000 74 A49 0.03105 -0.02631 0.000001000.00000 75 D1 0.08709 -0.08745 0.000001000.00000 76 D2 0.08380 -0.11818 0.000001000.00000 77 D3 0.09412 0.01747 0.000001000.00000 78 D4 0.09084 -0.01326 0.000001000.00000 79 D5 0.10213 -0.05649 0.000001000.00000 80 D6 0.09884 -0.08722 0.000001000.00000 81 D7 0.00544 0.07766 0.000001000.00000 82 D8 0.00782 0.05114 0.000001000.00000 83 D9 0.00045 0.05853 0.000001000.00000 84 D10 0.01162 -0.01753 0.000001000.00000 85 D11 0.01400 -0.04405 0.000001000.00000 86 D12 0.00663 -0.03666 0.000001000.00000 87 D13 0.00915 0.02570 0.000001000.00000 88 D14 0.01152 -0.00083 0.000001000.00000 89 D15 0.00416 0.00656 0.000001000.00000 90 D16 -0.10681 0.02555 0.000001000.00000 91 D17 -0.09972 0.03558 0.000001000.00000 92 D18 -0.10474 0.02896 0.000001000.00000 93 D19 -0.10042 0.01107 0.000001000.00000 94 D20 -0.09334 0.02110 0.000001000.00000 95 D21 -0.09835 0.01448 0.000001000.00000 96 D22 -0.13102 0.01176 0.000001000.00000 97 D23 -0.12394 0.02179 0.000001000.00000 98 D24 -0.12895 0.01517 0.000001000.00000 99 D25 -0.09692 0.00765 0.000001000.00000 100 D26 -0.10127 -0.00441 0.000001000.00000 101 D27 -0.09319 0.03552 0.000001000.00000 102 D28 -0.09753 0.02347 0.000001000.00000 103 D29 0.07266 0.08904 0.000001000.00000 104 D30 0.07649 -0.01514 0.000001000.00000 105 D31 0.05883 0.03613 0.000001000.00000 106 D32 0.07764 0.10640 0.000001000.00000 107 D33 0.08147 0.00222 0.000001000.00000 108 D34 0.06381 0.05349 0.000001000.00000 109 D35 0.00975 -0.08771 0.000001000.00000 110 D36 0.01171 -0.06971 0.000001000.00000 111 D37 0.00526 -0.07722 0.000001000.00000 112 D38 0.01663 0.01529 0.000001000.00000 113 D39 0.01859 0.03329 0.000001000.00000 114 D40 0.01215 0.02577 0.000001000.00000 115 D41 0.03536 -0.04924 0.000001000.00000 116 D42 0.03732 -0.03124 0.000001000.00000 117 D43 0.03088 -0.03875 0.000001000.00000 118 D44 -0.09459 0.01597 0.000001000.00000 119 D45 -0.10791 0.01218 0.000001000.00000 120 D46 -0.10749 0.01354 0.000001000.00000 121 D47 -0.09407 0.03432 0.000001000.00000 122 D48 -0.10739 0.03052 0.000001000.00000 123 D49 -0.10697 0.03189 0.000001000.00000 124 D50 -0.11838 0.01083 0.000001000.00000 125 D51 -0.13170 0.00704 0.000001000.00000 126 D52 -0.13127 0.00841 0.000001000.00000 127 D53 -0.02118 0.01216 0.000001000.00000 128 D54 -0.02282 0.03903 0.000001000.00000 129 D55 -0.01519 0.03283 0.000001000.00000 130 D56 -0.01953 0.00270 0.000001000.00000 131 D57 -0.02117 0.02956 0.000001000.00000 132 D58 -0.01354 0.02336 0.000001000.00000 133 D59 -0.01294 0.00246 0.000001000.00000 134 D60 -0.01457 0.02933 0.000001000.00000 135 D61 -0.00695 0.02313 0.000001000.00000 136 D62 -0.08627 0.00016 0.000001000.00000 137 D63 -0.04710 -0.03396 0.000001000.00000 138 D64 -0.05969 0.05903 0.000001000.00000 139 D65 -0.09319 -0.00880 0.000001000.00000 140 D66 -0.05402 -0.04292 0.000001000.00000 141 D67 -0.06661 0.05007 0.000001000.00000 142 D68 0.11420 0.02366 0.000001000.00000 143 D69 0.12011 0.03079 0.000001000.00000 144 D70 0.07304 -0.04999 0.000001000.00000 145 D71 0.03129 -0.04793 0.000001000.00000 146 D72 0.00782 0.08445 0.000001000.00000 147 D73 0.00595 0.02886 0.000001000.00000 148 D74 -0.03580 0.03091 0.000001000.00000 149 D75 -0.05928 0.16330 0.000001000.00000 150 D76 0.02556 -0.06991 0.000001000.00000 151 D77 -0.01619 -0.06785 0.000001000.00000 152 D78 -0.03967 0.06453 0.000001000.00000 153 D79 0.10758 -0.04776 0.000001000.00000 154 D80 0.12451 -0.02275 0.000001000.00000 155 D81 0.10943 -0.01903 0.000001000.00000 156 D82 0.12635 0.00599 0.000001000.00000 157 D83 0.14131 -0.14982 0.000001000.00000 158 D84 0.15823 -0.12481 0.000001000.00000 159 D85 -0.13762 -0.00714 0.000001000.00000 160 D86 -0.15098 -0.02457 0.000001000.00000 RFO step: Lambda0=4.641518550D-05 Lambda=-8.88104511D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09798660 RMS(Int)= 0.00479608 Iteration 2 RMS(Cart)= 0.00512601 RMS(Int)= 0.00134286 Iteration 3 RMS(Cart)= 0.00002234 RMS(Int)= 0.00134268 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66713 -0.01749 0.00000 -0.03543 -0.03517 2.63196 R2 2.83695 -0.00731 0.00000 -0.02032 -0.01986 2.81709 R3 2.08532 -0.00300 0.00000 -0.00780 -0.00780 2.07753 R4 4.10093 0.00300 0.00000 -0.00834 -0.00823 4.09270 R5 2.63236 0.00307 0.00000 0.00088 0.00161 2.63397 R6 2.07819 -0.00085 0.00000 -0.00375 -0.00375 2.07444 R7 2.61390 0.01113 0.00000 0.03219 0.03260 2.64651 R8 2.07463 0.00207 0.00000 0.00399 0.00399 2.07862 R9 2.83995 -0.01017 0.00000 -0.02559 -0.02614 2.81382 R10 2.08280 0.00057 0.00000 0.00112 0.00112 2.08392 R11 4.10064 0.00574 0.00000 0.07424 0.07367 4.17430 R12 2.88474 -0.00306 0.00000 -0.01504 -0.01516 2.86958 R13 2.12725 -0.00254 0.00000 -0.00716 -0.00716 2.12009 R14 2.13112 -0.00255 0.00000 -0.00621 -0.00621 2.12491 R15 2.12144 -0.00138 0.00000 -0.00333 -0.00333 2.11811 R16 2.13346 -0.00199 0.00000 -0.00612 -0.00612 2.12735 R17 2.80125 0.00994 0.00000 0.02927 0.02976 2.83101 R18 2.64669 0.01340 0.00000 0.03269 0.03315 2.67984 R19 2.29234 0.02083 0.00000 0.02348 0.02348 2.31582 R20 2.65352 0.01266 0.00000 0.02220 0.02159 2.67511 R21 2.06299 0.00101 0.00000 0.00329 0.00329 2.06628 R22 2.79677 0.01003 0.00000 0.02979 0.02921 2.82598 R23 2.06374 0.00023 0.00000 -0.00039 -0.00039 2.06334 R24 2.65137 0.01151 0.00000 0.03371 0.03351 2.68488 R25 2.29643 0.01466 0.00000 0.01685 0.01685 2.31329 A1 2.04905 -0.00027 0.00000 -0.02017 -0.02032 2.02873 A2 2.13010 -0.00237 0.00000 -0.00936 -0.00946 2.12064 A3 1.58892 0.00367 0.00000 0.02879 0.02805 1.61697 A4 2.03876 0.00177 0.00000 0.01141 0.01059 2.04935 A5 1.80126 -0.00041 0.00000 0.01642 0.01539 1.81665 A6 1.66497 -0.00126 0.00000 0.00112 0.00273 1.66770 A7 2.05712 0.00140 0.00000 -0.00645 -0.00725 2.04987 A8 2.12014 -0.00256 0.00000 -0.00344 -0.00307 2.11707 A9 2.09371 0.00128 0.00000 0.01054 0.01088 2.10459 A10 2.06773 -0.00179 0.00000 -0.00050 -0.00138 2.06635 A11 2.10012 0.00043 0.00000 -0.00228 -0.00197 2.09815 A12 2.09943 0.00153 0.00000 0.00398 0.00445 2.10388 A13 2.11864 -0.00357 0.00000 -0.01685 -0.01642 2.10222 A14 2.08935 0.00206 0.00000 0.01212 0.01243 2.10178 A15 1.58354 -0.00087 0.00000 -0.04138 -0.04212 1.54142 A16 2.01777 0.00108 0.00000 0.00072 0.00008 2.01786 A17 1.72479 0.00281 0.00000 0.04421 0.04285 1.76764 A18 1.72452 -0.00083 0.00000 0.00935 0.01102 1.73554 A19 1.97165 -0.00108 0.00000 -0.00994 -0.01053 1.96112 A20 1.92693 0.00017 0.00000 0.00202 0.00231 1.92923 A21 1.90075 0.00012 0.00000 0.00632 0.00638 1.90713 A22 1.91003 0.00068 0.00000 -0.00084 -0.00161 1.90842 A23 1.91514 0.00032 0.00000 0.00650 0.00765 1.92279 A24 1.83430 -0.00014 0.00000 -0.00346 -0.00355 1.83075 A25 1.95510 0.00483 0.00000 0.00463 0.00313 1.95824 A26 1.94467 -0.00130 0.00000 0.01003 0.01039 1.95506 A27 1.85863 -0.00191 0.00000 -0.01779 -0.01732 1.84131 A28 1.92953 -0.00164 0.00000 0.00492 0.00454 1.93406 A29 1.90407 -0.00124 0.00000 -0.00933 -0.00821 1.89586 A30 1.86796 0.00108 0.00000 0.00625 0.00611 1.87407 A31 1.90733 -0.00212 0.00000 -0.00245 -0.00908 1.89825 A32 2.35292 -0.00024 0.00000 0.00548 0.00136 2.35427 A33 2.01665 0.00285 0.00000 0.01628 0.01224 2.02889 A34 1.73218 0.00396 0.00000 0.08809 0.08944 1.82162 A35 1.90395 -0.00206 0.00000 -0.00115 -0.00574 1.89820 A36 1.53026 -0.00067 0.00000 -0.01586 -0.01297 1.51729 A37 1.86209 0.00033 0.00000 0.00223 0.00145 1.86354 A38 2.10644 -0.00192 0.00000 -0.02575 -0.02648 2.07997 A39 2.20615 0.00105 0.00000 -0.00866 -0.00950 2.19665 A40 1.84184 -0.00228 0.00000 -0.03085 -0.03484 1.80700 A41 1.71991 0.00129 0.00000 -0.01886 -0.01549 1.70442 A42 1.58801 0.00087 0.00000 0.01949 0.02004 1.60805 A43 1.85777 0.00233 0.00000 0.01443 0.01320 1.87097 A44 2.21165 -0.00050 0.00000 -0.00817 -0.00761 2.20404 A45 2.11042 -0.00186 0.00000 0.00658 0.00700 2.11743 A46 1.90324 -0.00254 0.00000 -0.00428 -0.00883 1.89441 A47 2.35094 0.00097 0.00000 0.00581 0.00662 2.35755 A48 2.02120 0.00231 0.00000 0.00816 0.00887 2.03007 A49 1.86914 0.00333 0.00000 0.02164 0.01795 1.88710 D1 0.60386 0.00019 0.00000 0.02057 0.02010 0.62396 D2 -2.70519 0.00110 0.00000 0.02600 0.02496 -2.68023 D3 -2.93035 -0.00191 0.00000 -0.02913 -0.02852 -2.95887 D4 0.04378 -0.00099 0.00000 -0.02369 -0.02366 0.02012 D5 -1.23694 -0.00130 0.00000 -0.01047 -0.00873 -1.24568 D6 1.73719 -0.00038 0.00000 -0.00504 -0.00387 1.73332 D7 -0.80329 -0.00176 0.00000 -0.08050 -0.08100 -0.88429 D8 -2.97510 -0.00225 0.00000 -0.09808 -0.09745 -3.07255 D9 1.27702 -0.00174 0.00000 -0.10043 -0.09996 1.17707 D10 2.71019 0.00114 0.00000 -0.02916 -0.03022 2.67997 D11 0.53838 0.00065 0.00000 -0.04674 -0.04668 0.49171 D12 -1.49269 0.00116 0.00000 -0.04909 -0.04918 -1.54186 D13 0.91060 0.00222 0.00000 -0.04399 -0.04642 0.86418 D14 -1.26121 0.00173 0.00000 -0.06157 -0.06287 -1.32408 D15 2.99091 0.00224 0.00000 -0.06392 -0.06538 2.92553 D16 2.84863 0.00396 0.00000 -0.07411 -0.07482 2.77381 D17 0.90502 0.00251 0.00000 -0.11455 -0.11531 0.78971 D18 -1.32748 0.00210 0.00000 -0.09849 -0.09878 -1.42627 D19 0.78053 0.00328 0.00000 -0.06358 -0.06441 0.71611 D20 -1.16308 0.00183 0.00000 -0.10402 -0.10490 -1.26798 D21 2.88760 0.00142 0.00000 -0.08796 -0.08837 2.79923 D22 -1.29954 0.00192 0.00000 -0.07990 -0.08036 -1.37990 D23 3.04004 0.00047 0.00000 -0.12035 -0.12084 2.91920 D24 0.80753 0.00006 0.00000 -0.10428 -0.10432 0.70321 D25 0.09765 -0.00097 0.00000 0.02392 0.02372 0.12138 D26 3.04914 0.00025 0.00000 0.03148 0.03084 3.07999 D27 -2.87911 -0.00149 0.00000 0.01994 0.02027 -2.85884 D28 0.07238 -0.00027 0.00000 0.02750 0.02739 0.09977 D29 -0.57963 0.00007 0.00000 -0.02085 -0.02091 -0.60054 D30 2.93519 0.00116 0.00000 -0.00858 -0.00899 2.92620 D31 1.17976 0.00238 0.00000 0.00327 0.00176 1.18152 D32 2.75199 -0.00102 0.00000 -0.02770 -0.02733 2.72466 D33 -0.01638 0.00007 0.00000 -0.01543 -0.01541 -0.03179 D34 -1.77181 0.00129 0.00000 -0.00358 -0.00466 -1.77647 D35 0.32600 0.00095 0.00000 -0.03297 -0.03244 0.29356 D36 2.47111 0.00118 0.00000 -0.03969 -0.04032 2.43080 D37 -1.80657 0.00118 0.00000 -0.03913 -0.03965 -1.84623 D38 3.10876 0.00016 0.00000 -0.04227 -0.04109 3.06767 D39 -1.02932 0.00039 0.00000 -0.04898 -0.04897 -1.07829 D40 0.97618 0.00039 0.00000 -0.04842 -0.04831 0.92788 D41 -1.35483 0.00101 0.00000 -0.00775 -0.00498 -1.35981 D42 0.79028 0.00124 0.00000 -0.01447 -0.01286 0.77742 D43 2.79578 0.00124 0.00000 -0.01391 -0.01220 2.78358 D44 -1.18034 0.00235 0.00000 -0.11819 -0.11744 -1.29778 D45 -3.09680 0.00000 0.00000 -0.11903 -0.11787 3.06852 D46 1.06611 0.00158 0.00000 -0.12725 -0.12682 0.93928 D47 0.94800 -0.00113 0.00000 -0.13831 -0.13851 0.80949 D48 -0.96846 -0.00348 0.00000 -0.13914 -0.13894 -1.10740 D49 -3.08873 -0.00190 0.00000 -0.14736 -0.14790 3.04655 D50 3.00434 0.00050 0.00000 -0.12378 -0.12336 2.88098 D51 1.08788 -0.00185 0.00000 -0.12461 -0.12379 0.96409 D52 -1.03239 -0.00027 0.00000 -0.13283 -0.13275 -1.16515 D53 0.33241 -0.00136 0.00000 0.07321 0.07338 0.40579 D54 2.51262 -0.00073 0.00000 0.09347 0.09289 2.60551 D55 -1.72094 -0.00112 0.00000 0.09834 0.09800 -1.62294 D56 -1.82206 -0.00132 0.00000 0.07820 0.07890 -1.74316 D57 0.35815 -0.00069 0.00000 0.09846 0.09841 0.45656 D58 2.40777 -0.00108 0.00000 0.10333 0.10353 2.51129 D59 2.45690 -0.00171 0.00000 0.07920 0.07982 2.53672 D60 -1.64607 -0.00108 0.00000 0.09946 0.09933 -1.54674 D61 0.40354 -0.00147 0.00000 0.10434 0.10445 0.50799 D62 -1.97098 -0.00187 0.00000 -0.15405 -0.15154 -2.12252 D63 0.00556 -0.00244 0.00000 -0.11972 -0.11948 -0.11392 D64 2.69251 -0.00309 0.00000 -0.18345 -0.18254 2.50998 D65 1.04040 0.00331 0.00000 0.04594 0.04749 1.08789 D66 3.01695 0.00274 0.00000 0.08027 0.07954 3.09649 D67 -0.57929 0.00209 0.00000 0.01653 0.01649 -0.56280 D68 -0.13424 0.00516 0.00000 0.17346 0.17481 0.04057 D69 3.10962 0.00127 0.00000 0.01696 0.01820 3.12782 D70 0.15818 0.00126 0.00000 0.14669 0.14475 0.30293 D71 1.97420 0.00267 0.00000 0.11955 0.11924 2.09344 D72 -1.64422 0.00223 0.00000 0.15019 0.15022 -1.49400 D73 -1.69772 -0.00253 0.00000 0.04607 0.04423 -1.65349 D74 0.11830 -0.00112 0.00000 0.01893 0.01872 0.13702 D75 2.78306 -0.00156 0.00000 0.04958 0.04970 2.83276 D76 1.93224 -0.00081 0.00000 0.12008 0.11818 2.05043 D77 -2.53492 0.00060 0.00000 0.09294 0.09267 -2.44225 D78 0.12984 0.00016 0.00000 0.12359 0.12366 0.25350 D79 1.69698 0.00343 0.00000 0.05306 0.04999 1.74697 D80 -1.30001 -0.00352 0.00000 -0.03664 -0.03914 -1.33915 D81 -0.20654 0.00481 0.00000 0.08932 0.08976 -0.11678 D82 3.07965 -0.00214 0.00000 -0.00038 0.00063 3.08029 D83 -2.90493 0.00486 0.00000 0.06592 0.06563 -2.83930 D84 0.38127 -0.00209 0.00000 -0.02378 -0.02351 0.35776 D85 0.20900 -0.00614 0.00000 -0.16326 -0.16443 0.04457 D86 -3.04662 -0.00070 0.00000 -0.09251 -0.09410 -3.14072 Item Value Threshold Converged? Maximum Force 0.020835 0.000450 NO RMS Force 0.003986 0.000300 NO Maximum Displacement 0.445380 0.001800 NO RMS Displacement 0.097714 0.001200 NO Predicted change in Energy=-5.677434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.264471 -0.902313 0.986469 2 6 0 -2.984797 -0.831492 0.441279 3 6 0 -2.523352 0.422931 0.045960 4 6 0 -3.301960 1.545921 0.352520 5 6 0 -4.788269 1.456307 0.352983 6 6 0 -5.280520 0.020735 0.405147 7 1 0 -2.306562 -1.694344 0.464273 8 1 0 -4.631418 -1.816812 1.473989 9 1 0 -2.885595 2.561092 0.242270 10 1 0 -5.216747 2.027768 1.218145 11 1 0 -5.191388 1.971378 -0.561669 12 1 0 -6.262746 -0.044270 0.941170 13 1 0 -5.447622 -0.340536 -0.647877 14 1 0 -1.498701 0.540603 -0.336331 15 6 0 -4.920255 0.612627 3.399014 16 6 0 -3.647794 0.077817 2.816658 17 6 0 -2.847500 1.197696 2.485980 18 6 0 -3.532155 2.408242 3.035690 19 8 0 -4.799171 2.017845 3.546439 20 1 0 -3.279646 -0.897726 3.145845 21 1 0 -1.771993 1.190292 2.297778 22 8 0 -3.269515 3.602611 3.090612 23 8 0 -5.960929 0.112312 3.809478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392772 0.000000 3 C 2.381664 1.393838 0.000000 4 C 2.705951 2.400117 1.400470 0.000000 5 C 2.497751 2.914503 2.508381 1.489008 0.000000 6 C 1.490741 2.449069 2.809403 2.498732 1.518519 7 H 2.175641 1.097746 2.169063 3.391552 4.012214 8 H 1.099379 2.179153 3.391114 3.785912 3.463318 9 H 3.801356 3.399864 2.177497 1.102763 2.202947 10 H 3.089641 3.709513 3.347222 2.155897 1.121904 11 H 3.393229 3.705540 3.144092 2.141656 1.124451 12 H 2.175176 3.408014 3.873337 3.411960 2.184441 13 H 2.094403 2.737298 3.100910 3.027107 2.159887 14 H 3.388406 2.166980 1.099956 2.176448 3.483522 15 C 2.923263 3.818333 4.126027 3.573659 3.163467 16 C 2.165765 2.628466 3.010023 2.889102 3.044769 17 C 2.943872 2.883965 2.580509 2.208947 2.895365 18 C 3.961738 4.186459 3.727952 2.827718 3.111418 19 O 3.920035 4.588321 4.469503 3.558858 3.242469 20 H 2.373353 2.721397 3.453317 3.711412 3.951898 21 H 3.508699 3.000848 2.494808 2.500260 3.598737 22 O 5.070670 5.173132 4.465090 3.424642 3.795767 23 O 3.446275 4.592700 5.106612 4.590851 3.889578 6 7 8 9 10 6 C 0.000000 7 H 3.433572 0.000000 8 H 2.222687 2.537614 0.000000 9 H 3.495083 4.300384 4.871455 0.000000 10 H 2.166383 4.784519 3.897289 2.582835 0.000000 11 H 2.178918 4.776222 4.336802 2.512123 1.780888 12 H 1.120855 4.312953 2.467191 4.322213 2.337557 13 H 1.125743 3.596655 2.710700 3.971875 3.023939 14 H 3.888728 2.507707 4.318401 2.518061 4.295570 15 C 3.073006 4.556996 3.113089 4.231003 2.616623 16 C 2.912806 3.236229 2.521884 3.657195 2.969708 17 C 3.410966 3.569847 3.646060 2.625744 2.812429 18 C 3.959384 4.994544 4.636633 2.871341 2.507206 19 O 3.753380 5.430764 4.362085 3.856737 2.365464 20 H 3.515465 2.961811 2.338185 4.533150 4.003362 21 H 4.154476 3.459570 4.230557 2.710039 3.705847 22 O 4.907718 5.990214 5.817078 3.056993 3.126975 23 O 3.472868 5.273405 3.308115 5.308406 3.307232 11 12 13 14 15 11 H 0.000000 12 H 2.732979 0.000000 13 H 2.327667 1.810323 0.000000 14 H 3.966589 4.966912 4.058009 0.000000 15 C 4.196037 2.876594 4.190937 5.066066 0.000000 16 C 4.169095 3.220301 3.926500 3.843711 1.498105 17 C 3.921806 3.948775 4.352913 3.196321 2.339285 18 C 3.985586 4.225868 4.979303 4.358157 2.298490 19 O 4.127051 3.630675 4.855382 5.305775 1.418109 20 H 5.062823 3.806293 4.404873 4.167266 2.244295 21 H 4.525350 4.850916 4.952833 2.726777 3.384963 22 O 4.437756 5.184523 5.853960 4.924999 3.429294 23 O 4.811990 2.888391 4.509608 6.105952 1.225479 16 17 18 19 20 16 C 0.000000 17 C 1.415609 0.000000 18 C 2.343550 1.495444 0.000000 19 O 2.371067 2.367750 1.420775 0.000000 20 H 1.093426 2.238966 3.317426 3.312097 0.000000 21 H 2.241755 1.091874 2.264086 3.377544 2.711467 22 O 3.555604 2.515411 1.224138 2.249246 4.500687 23 O 2.517434 3.552907 3.430595 2.247205 2.941065 21 22 23 21 H 0.000000 22 O 2.947956 0.000000 23 O 4.581971 4.465721 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702692 -1.081128 -0.286568 2 6 0 -2.329554 0.002359 -0.897236 3 6 0 -2.032652 1.274304 -0.410628 4 6 0 -1.022326 1.400365 0.550968 5 6 0 -0.812154 0.334147 1.568883 6 6 0 -1.483198 -0.972529 1.183921 7 1 0 -2.909877 -0.120886 -1.820860 8 1 0 -1.751947 -2.091179 -0.717851 9 1 0 -0.619294 2.393464 0.810599 10 1 0 0.283467 0.155521 1.731290 11 1 0 -1.197612 0.689570 2.563613 12 1 0 -0.912512 -1.847891 1.589353 13 1 0 -2.510254 -0.998484 1.644115 14 1 0 -2.456588 2.165612 -0.896172 15 6 0 1.214537 -1.266672 -0.257979 16 6 0 0.221504 -0.580284 -1.145152 17 6 0 0.436768 0.811242 -0.999330 18 6 0 1.676876 0.983540 -0.181528 19 8 0 2.095602 -0.293716 0.278784 20 1 0 -0.118756 -1.084003 -2.054037 21 1 0 0.091900 1.593123 -1.678974 22 8 0 2.340679 1.940577 0.195248 23 8 0 1.451072 -2.432725 0.035570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230764 0.8579763 0.6643778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8565982702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 -0.022718 0.014366 0.013523 Ang= -3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.432629987402E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002194933 -0.001144861 0.001036660 2 6 0.001328222 -0.004377534 -0.000402158 3 6 0.000560025 0.010031542 -0.000900505 4 6 0.005735399 -0.004042109 -0.005318096 5 6 -0.000616582 0.000661593 0.002817100 6 6 -0.001387019 -0.000273642 0.000571907 7 1 0.000462720 -0.000900572 -0.000709483 8 1 -0.000933883 -0.000964895 -0.000904967 9 1 0.000661853 -0.000811301 0.001351138 10 1 0.000338657 0.002011434 0.002470422 11 1 0.001663758 -0.002013045 -0.001905622 12 1 0.001542878 0.000569219 0.001831846 13 1 -0.003239716 -0.000021966 -0.001114223 14 1 0.000179921 0.000646515 0.000952813 15 6 0.002436384 0.001670252 0.008431419 16 6 -0.002814002 0.008852505 0.000455335 17 6 -0.011006416 0.001925134 0.007818803 18 6 -0.007719365 -0.002630200 -0.008194791 19 8 0.007110154 -0.004803609 -0.003709163 20 1 0.000150622 -0.000284657 -0.001465449 21 1 -0.000671722 0.000834405 0.001934285 22 8 -0.002196310 -0.011501962 0.001479563 23 8 0.010609356 0.006567756 -0.006526836 ------------------------------------------------------------------- Cartesian Forces: Max 0.011501962 RMS 0.004141808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013876911 RMS 0.002717918 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10191 -0.00180 0.00669 0.00822 0.01117 Eigenvalues --- 0.01440 0.01795 0.01849 0.02057 0.02491 Eigenvalues --- 0.03013 0.03294 0.03532 0.03650 0.03755 Eigenvalues --- 0.04717 0.04998 0.05055 0.05991 0.06956 Eigenvalues --- 0.07438 0.07582 0.07633 0.08152 0.08309 Eigenvalues --- 0.08440 0.08628 0.09484 0.09889 0.10419 Eigenvalues --- 0.11965 0.13081 0.13658 0.14852 0.15744 Eigenvalues --- 0.16037 0.19823 0.22082 0.24420 0.24964 Eigenvalues --- 0.25763 0.26390 0.27949 0.29269 0.29910 Eigenvalues --- 0.33340 0.35663 0.36538 0.37222 0.37230 Eigenvalues --- 0.37230 0.37232 0.37236 0.37245 0.37257 Eigenvalues --- 0.37280 0.37452 0.37652 0.38445 0.43259 Eigenvalues --- 0.57855 0.80271 0.868991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 D83 1 0.59097 0.56162 0.16399 -0.15189 -0.14825 R20 R1 D84 R5 D2 1 -0.14235 -0.13958 -0.12891 0.12351 -0.11897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15202 -0.13958 0.00240 -0.10191 2 R2 -0.05809 -0.03692 -0.00095 -0.00180 3 R3 -0.00116 -0.00407 -0.00159 0.00669 4 R4 -0.40259 0.56162 -0.00224 0.00822 5 R5 -0.08680 0.12351 -0.00154 0.01117 6 R6 -0.00110 -0.00167 -0.00187 0.01440 7 R7 0.05342 -0.15189 0.00304 0.01795 8 R8 -0.00119 -0.00122 0.00240 0.01849 9 R9 0.05890 -0.04349 0.00193 0.02057 10 R10 -0.00130 -0.00345 -0.00109 0.02491 11 R11 -0.44492 0.59097 -0.00066 0.03013 12 R12 0.00893 -0.01735 -0.00097 0.03294 13 R13 -0.00205 -0.00024 -0.00095 0.03532 14 R14 -0.00216 0.00102 0.00327 0.03650 15 R15 -0.00201 0.00314 -0.00151 0.03755 16 R16 -0.00221 0.00311 -0.00262 0.04717 17 R17 0.00741 -0.01918 0.00184 0.04998 18 R18 0.01789 -0.01374 -0.00021 0.05055 19 R19 0.00130 0.00180 0.00183 0.05991 20 R20 0.10123 -0.14235 0.00018 0.06956 21 R21 -0.00093 -0.00652 -0.00043 0.07438 22 R22 -0.01293 -0.00684 0.00050 0.07582 23 R23 -0.00087 -0.01301 -0.00154 0.07633 24 R24 0.00004 -0.00837 0.00100 0.08152 25 R25 0.00136 0.00114 0.00244 0.08309 26 A1 -0.00755 0.02974 0.00127 0.08440 27 A2 -0.02823 -0.00088 -0.00200 0.08628 28 A3 0.01804 -0.05420 0.00157 0.09484 29 A4 0.03296 0.01226 0.00003 0.09889 30 A5 -0.01889 -0.00593 -0.00087 0.10419 31 A6 0.00358 -0.03504 0.00221 0.11965 32 A7 0.04829 0.00685 -0.00675 0.13081 33 A8 -0.02575 0.00626 0.00143 0.13658 34 A9 -0.02261 -0.01751 0.00051 0.14852 35 A10 -0.04715 0.00868 -0.00005 0.15744 36 A11 0.02053 -0.02912 0.00002 0.16037 37 A12 0.02564 0.01835 -0.00095 0.19823 38 A13 0.00458 0.02434 0.00136 0.22082 39 A14 0.02552 0.01154 -0.00006 0.24420 40 A15 -0.02021 -0.01631 0.00022 0.24964 41 A16 -0.03202 -0.00086 -0.00326 0.25763 42 A17 0.00141 -0.04012 0.00059 0.26390 43 A18 0.02815 -0.03654 -0.00132 0.27949 44 A19 0.04664 0.01052 -0.01062 0.29269 45 A20 -0.01714 -0.00490 -0.00261 0.29910 46 A21 -0.01195 -0.00761 -0.00504 0.33340 47 A22 -0.01431 0.01034 -0.01368 0.35663 48 A23 -0.01496 -0.00926 -0.00207 0.36538 49 A24 0.00867 0.00001 0.00071 0.37222 50 A25 -0.04415 0.01570 -0.00026 0.37230 51 A26 0.01248 0.00862 -0.00016 0.37230 52 A27 0.01359 -0.01756 -0.00059 0.37232 53 A28 0.01618 0.00631 0.00003 0.37236 54 A29 0.00834 -0.01364 0.00247 0.37245 55 A30 -0.00503 -0.00235 0.00041 0.37257 56 A31 0.01484 -0.00729 0.00305 0.37280 57 A32 -0.01191 0.00366 0.00090 0.37452 58 A33 -0.00243 0.00367 -0.00056 0.37652 59 A34 0.07314 -0.07735 -0.01034 0.38445 60 A35 0.01884 -0.00411 0.01117 0.43259 61 A36 -0.05397 -0.01413 -0.00599 0.57855 62 A37 -0.04357 0.02544 0.00039 0.80271 63 A38 0.00906 0.01265 -0.02011 0.86899 64 A39 0.02076 0.01247 0.000001000.00000 65 A40 0.00634 -0.03179 0.000001000.00000 66 A41 -0.04703 0.01373 0.000001000.00000 67 A42 0.06263 -0.09968 0.000001000.00000 68 A43 0.02634 0.00527 0.000001000.00000 69 A44 -0.03614 0.03840 0.000001000.00000 70 A45 -0.00457 0.01413 0.000001000.00000 71 A46 -0.00842 -0.00073 0.000001000.00000 72 A47 0.00073 0.01281 0.000001000.00000 73 A48 0.00688 -0.01286 0.000001000.00000 74 A49 0.01777 -0.02689 0.000001000.00000 75 D1 0.09529 -0.08684 0.000001000.00000 76 D2 0.09295 -0.11897 0.000001000.00000 77 D3 0.09692 0.01806 0.000001000.00000 78 D4 0.09458 -0.01408 0.000001000.00000 79 D5 0.10864 -0.05735 0.000001000.00000 80 D6 0.10630 -0.08948 0.000001000.00000 81 D7 0.00850 0.07701 0.000001000.00000 82 D8 0.01174 0.04945 0.000001000.00000 83 D9 0.00334 0.05821 0.000001000.00000 84 D10 0.02241 -0.01978 0.000001000.00000 85 D11 0.02566 -0.04733 0.000001000.00000 86 D12 0.01725 -0.03858 0.000001000.00000 87 D13 0.01663 0.02076 0.000001000.00000 88 D14 0.01988 -0.00679 0.000001000.00000 89 D15 0.01148 0.00196 0.000001000.00000 90 D16 -0.09498 0.01774 0.000001000.00000 91 D17 -0.08874 0.02788 0.000001000.00000 92 D18 -0.09380 0.02072 0.000001000.00000 93 D19 -0.08913 0.00440 0.000001000.00000 94 D20 -0.08290 0.01454 0.000001000.00000 95 D21 -0.08795 0.00738 0.000001000.00000 96 D22 -0.12053 0.00503 0.000001000.00000 97 D23 -0.11429 0.01517 0.000001000.00000 98 D24 -0.11935 0.00801 0.000001000.00000 99 D25 -0.10138 0.00743 0.000001000.00000 100 D26 -0.10472 -0.00329 0.000001000.00000 101 D27 -0.09868 0.03701 0.000001000.00000 102 D28 -0.10203 0.02629 0.000001000.00000 103 D29 0.06841 0.09062 0.000001000.00000 104 D30 0.08111 -0.01469 0.000001000.00000 105 D31 0.05848 0.03656 0.000001000.00000 106 D32 0.07236 0.10654 0.000001000.00000 107 D33 0.08506 0.00123 0.000001000.00000 108 D34 0.06242 0.05248 0.000001000.00000 109 D35 0.02134 -0.08856 0.000001000.00000 110 D36 0.02334 -0.07135 0.000001000.00000 111 D37 0.01732 -0.07846 0.000001000.00000 112 D38 0.02096 0.01421 0.000001000.00000 113 D39 0.02296 0.03143 0.000001000.00000 114 D40 0.01694 0.02431 0.000001000.00000 115 D41 0.04332 -0.05094 0.000001000.00000 116 D42 0.04531 -0.03372 0.000001000.00000 117 D43 0.03930 -0.04084 0.000001000.00000 118 D44 -0.08201 0.00976 0.000001000.00000 119 D45 -0.09691 0.00733 0.000001000.00000 120 D46 -0.09764 0.00932 0.000001000.00000 121 D47 -0.08154 0.02777 0.000001000.00000 122 D48 -0.09645 0.02534 0.000001000.00000 123 D49 -0.09717 0.02733 0.000001000.00000 124 D50 -0.10618 0.00324 0.000001000.00000 125 D51 -0.12109 0.00082 0.000001000.00000 126 D52 -0.12181 0.00281 0.000001000.00000 127 D53 -0.03046 0.01401 0.000001000.00000 128 D54 -0.03515 0.04240 0.000001000.00000 129 D55 -0.02681 0.03493 0.000001000.00000 130 D56 -0.03027 0.00561 0.000001000.00000 131 D57 -0.03495 0.03400 0.000001000.00000 132 D58 -0.02662 0.02653 0.000001000.00000 133 D59 -0.02426 0.00489 0.000001000.00000 134 D60 -0.02895 0.03328 0.000001000.00000 135 D61 -0.02061 0.02581 0.000001000.00000 136 D62 -0.07329 -0.00659 0.000001000.00000 137 D63 -0.03742 -0.03545 0.000001000.00000 138 D64 -0.05456 0.05125 0.000001000.00000 139 D65 -0.08315 -0.00748 0.000001000.00000 140 D66 -0.04727 -0.03634 0.000001000.00000 141 D67 -0.06442 0.05035 0.000001000.00000 142 D68 0.11276 0.02403 0.000001000.00000 143 D69 0.11995 0.02483 0.000001000.00000 144 D70 0.06852 -0.05484 0.000001000.00000 145 D71 0.02777 -0.04995 0.000001000.00000 146 D72 -0.00352 0.08532 0.000001000.00000 147 D73 -0.00325 0.02383 0.000001000.00000 148 D74 -0.04400 0.02871 0.000001000.00000 149 D75 -0.07529 0.16399 0.000001000.00000 150 D76 0.02199 -0.07087 0.000001000.00000 151 D77 -0.01876 -0.06599 0.000001000.00000 152 D78 -0.05005 0.06928 0.000001000.00000 153 D79 0.10816 -0.04132 0.000001000.00000 154 D80 0.12745 -0.02198 0.000001000.00000 155 D81 0.11232 -0.01345 0.000001000.00000 156 D82 0.13160 0.00589 0.000001000.00000 157 D83 0.15206 -0.14825 0.000001000.00000 158 D84 0.17135 -0.12891 0.000001000.00000 159 D85 -0.13717 -0.01002 0.000001000.00000 160 D86 -0.15247 -0.02440 0.000001000.00000 RFO step: Lambda0=5.647177736D-05 Lambda=-5.37579929D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10140627 RMS(Int)= 0.00375331 Iteration 2 RMS(Cart)= 0.00492149 RMS(Int)= 0.00121489 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00121488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63196 0.00480 0.00000 0.00817 0.00821 2.64017 R2 2.81709 0.00075 0.00000 0.00420 0.00457 2.82166 R3 2.07753 0.00071 0.00000 0.00323 0.00323 2.08075 R4 4.09270 0.00095 0.00000 0.01118 0.01105 4.10376 R5 2.63397 0.00672 0.00000 0.00420 0.00492 2.63890 R6 2.07444 0.00098 0.00000 0.00216 0.00216 2.07660 R7 2.64651 -0.00472 0.00000 -0.00645 -0.00582 2.64068 R8 2.07862 -0.00009 0.00000 -0.00088 -0.00088 2.07773 R9 2.81382 0.00015 0.00000 0.00522 0.00475 2.81857 R10 2.08392 -0.00063 0.00000 -0.00017 -0.00017 2.08375 R11 4.17430 -0.00121 0.00000 -0.05166 -0.05196 4.12234 R12 2.86958 0.00049 0.00000 0.00517 0.00508 2.87467 R13 2.12009 0.00280 0.00000 0.00380 0.00380 2.12389 R14 2.12491 0.00003 0.00000 0.00177 0.00177 2.12668 R15 2.11811 -0.00051 0.00000 0.00144 0.00144 2.11955 R16 2.12735 0.00153 0.00000 0.00297 0.00297 2.13031 R17 2.83101 -0.00877 0.00000 -0.01500 -0.01539 2.81562 R18 2.67984 -0.01006 0.00000 -0.01376 -0.01380 2.66604 R19 2.31582 -0.01388 0.00000 -0.00874 -0.00874 2.30708 R20 2.67511 -0.00927 0.00000 -0.00670 -0.00742 2.66769 R21 2.06628 -0.00014 0.00000 -0.00174 -0.00174 2.06453 R22 2.82598 -0.01082 0.00000 -0.01166 -0.01140 2.81458 R23 2.06334 -0.00100 0.00000 0.00124 0.00124 2.06458 R24 2.68488 -0.01126 0.00000 -0.01626 -0.01589 2.66899 R25 2.31329 -0.01163 0.00000 -0.00683 -0.00683 2.30645 A1 2.02873 0.00073 0.00000 0.02180 0.02184 2.05057 A2 2.12064 0.00025 0.00000 0.00046 0.00069 2.12133 A3 1.61697 0.00089 0.00000 -0.01699 -0.01807 1.59891 A4 2.04935 -0.00062 0.00000 -0.01140 -0.01178 2.03757 A5 1.81665 -0.00318 0.00000 -0.00882 -0.01015 1.80651 A6 1.66770 0.00138 0.00000 0.00087 0.00280 1.67050 A7 2.04987 -0.00125 0.00000 0.00290 0.00186 2.05173 A8 2.11707 0.00069 0.00000 -0.00249 -0.00201 2.11506 A9 2.10459 0.00043 0.00000 -0.00234 -0.00200 2.10259 A10 2.06635 -0.00050 0.00000 0.00033 -0.00042 2.06593 A11 2.09815 0.00075 0.00000 0.00299 0.00319 2.10134 A12 2.10388 -0.00030 0.00000 -0.00182 -0.00143 2.10245 A13 2.10222 0.00159 0.00000 0.00333 0.00364 2.10587 A14 2.10178 -0.00103 0.00000 -0.00851 -0.00832 2.09346 A15 1.54142 0.00282 0.00000 0.05088 0.04993 1.59135 A16 2.01786 -0.00001 0.00000 0.00257 0.00227 2.02012 A17 1.76764 -0.00506 0.00000 -0.03026 -0.03193 1.73571 A18 1.73554 0.00072 0.00000 -0.01506 -0.01307 1.72247 A19 1.96112 0.00214 0.00000 0.00852 0.00696 1.96808 A20 1.92923 -0.00205 0.00000 -0.00267 -0.00227 1.92697 A21 1.90713 -0.00072 0.00000 -0.00865 -0.00817 1.89896 A22 1.90842 0.00050 0.00000 0.00688 0.00653 1.91495 A23 1.92279 -0.00131 0.00000 -0.00933 -0.00803 1.91477 A24 1.83075 0.00136 0.00000 0.00483 0.00460 1.83535 A25 1.95824 -0.00146 0.00000 0.01234 0.01028 1.96851 A26 1.95506 -0.00039 0.00000 -0.01152 -0.01074 1.94432 A27 1.84131 0.00179 0.00000 0.00958 0.01001 1.85132 A28 1.93406 0.00094 0.00000 -0.00583 -0.00593 1.92814 A29 1.89586 -0.00039 0.00000 0.00176 0.00295 1.89882 A30 1.87407 -0.00042 0.00000 -0.00597 -0.00625 1.86782 A31 1.89825 0.00164 0.00000 0.00451 0.00370 1.90195 A32 2.35427 0.00017 0.00000 0.00002 0.00030 2.35458 A33 2.02889 -0.00168 0.00000 -0.00338 -0.00301 2.02588 A34 1.82162 -0.00028 0.00000 -0.07079 -0.06924 1.75238 A35 1.89820 0.00115 0.00000 0.00593 0.00056 1.89877 A36 1.51729 0.00019 0.00000 0.01784 0.02080 1.53808 A37 1.86354 -0.00130 0.00000 0.00330 0.00377 1.86730 A38 2.07997 0.00073 0.00000 0.01764 0.01706 2.09702 A39 2.19665 0.00005 0.00000 0.00261 0.00207 2.19872 A40 1.80700 0.00222 0.00000 0.03937 0.03393 1.84093 A41 1.70442 -0.00185 0.00000 0.03417 0.03718 1.74160 A42 1.60805 -0.00096 0.00000 -0.03075 -0.02917 1.57888 A43 1.87097 -0.00042 0.00000 -0.00682 -0.00728 1.86370 A44 2.20404 -0.00024 0.00000 0.00242 0.00283 2.20687 A45 2.11743 0.00095 0.00000 -0.01238 -0.01273 2.10470 A46 1.89441 0.00231 0.00000 0.00838 0.00817 1.90258 A47 2.35755 -0.00038 0.00000 -0.00376 -0.00403 2.35352 A48 2.03007 -0.00182 0.00000 -0.00273 -0.00302 2.02705 A49 1.88710 -0.00188 0.00000 -0.00454 -0.00463 1.88246 D1 0.62396 -0.00016 0.00000 -0.01986 -0.01990 0.60406 D2 -2.68023 -0.00099 0.00000 -0.03339 -0.03429 -2.71452 D3 -2.95887 0.00060 0.00000 0.00432 0.00513 -2.95374 D4 0.02012 -0.00024 0.00000 -0.00921 -0.00927 0.01086 D5 -1.24568 0.00282 0.00000 -0.00522 -0.00276 -1.24844 D6 1.73332 0.00199 0.00000 -0.01875 -0.01716 1.71617 D7 -0.88429 0.00148 0.00000 0.08288 0.08255 -0.80174 D8 -3.07255 0.00167 0.00000 0.09005 0.09091 -2.98165 D9 1.17707 0.00132 0.00000 0.09742 0.09802 1.27508 D10 2.67997 0.00054 0.00000 0.05707 0.05600 2.73597 D11 0.49171 0.00074 0.00000 0.06424 0.06436 0.55606 D12 -1.54186 0.00039 0.00000 0.07160 0.07146 -1.47040 D13 0.86418 0.00103 0.00000 0.06573 0.06309 0.92727 D14 -1.32408 0.00123 0.00000 0.07290 0.07145 -1.25264 D15 2.92553 0.00088 0.00000 0.08027 0.07856 3.00409 D16 2.77381 -0.00098 0.00000 0.11351 0.11303 2.88684 D17 0.78971 0.00015 0.00000 0.14141 0.14057 0.93028 D18 -1.42627 -0.00020 0.00000 0.13063 0.13002 -1.29625 D19 0.71611 -0.00143 0.00000 0.09754 0.09739 0.81351 D20 -1.26798 -0.00031 0.00000 0.12544 0.12493 -1.14304 D21 2.79923 -0.00065 0.00000 0.11466 0.11438 2.91361 D22 -1.37990 -0.00043 0.00000 0.11163 0.11150 -1.26839 D23 2.91920 0.00069 0.00000 0.13953 0.13904 3.05824 D24 0.70321 0.00035 0.00000 0.12875 0.12849 0.83171 D25 0.12138 -0.00087 0.00000 -0.01682 -0.01693 0.10445 D26 3.07999 -0.00123 0.00000 -0.00779 -0.00866 3.07133 D27 -2.85884 -0.00007 0.00000 -0.00337 -0.00264 -2.86148 D28 0.09977 -0.00043 0.00000 0.00565 0.00563 0.10540 D29 -0.60054 0.00172 0.00000 -0.00426 -0.00442 -0.60495 D30 2.92620 0.00008 0.00000 0.00306 0.00227 2.92848 D31 1.18152 -0.00234 0.00000 -0.00889 -0.01118 1.17033 D32 2.72466 0.00196 0.00000 -0.01383 -0.01319 2.71147 D33 -0.03179 0.00033 0.00000 -0.00652 -0.00651 -0.03829 D34 -1.77647 -0.00210 0.00000 -0.01847 -0.01996 -1.79644 D35 0.29356 -0.00041 0.00000 0.06459 0.06500 0.35857 D36 2.43080 0.00025 0.00000 0.07754 0.07675 2.50755 D37 -1.84623 0.00032 0.00000 0.07689 0.07635 -1.76987 D38 3.06767 0.00091 0.00000 0.05524 0.05632 3.12399 D39 -1.07829 0.00157 0.00000 0.06820 0.06807 -1.01022 D40 0.92788 0.00164 0.00000 0.06754 0.06767 0.99555 D41 -1.35981 -0.00108 0.00000 0.02175 0.02440 -1.33541 D42 0.77742 -0.00042 0.00000 0.03470 0.03616 0.81357 D43 2.78358 -0.00035 0.00000 0.03405 0.03576 2.81934 D44 -1.29778 -0.00014 0.00000 0.13878 0.13982 -1.15796 D45 3.06852 0.00036 0.00000 0.12653 0.12644 -3.08822 D46 0.93928 -0.00019 0.00000 0.14034 0.14058 1.07986 D47 0.80949 0.00166 0.00000 0.15055 0.15072 0.96021 D48 -1.10740 0.00216 0.00000 0.13831 0.13734 -0.97006 D49 3.04655 0.00161 0.00000 0.15211 0.15148 -3.08516 D50 2.88098 0.00036 0.00000 0.13945 0.14032 3.02130 D51 0.96409 0.00086 0.00000 0.12720 0.12694 1.09103 D52 -1.16515 0.00031 0.00000 0.14101 0.14108 -1.02407 D53 0.40579 -0.00002 0.00000 -0.09720 -0.09729 0.30851 D54 2.60551 -0.00092 0.00000 -0.10755 -0.10831 2.49721 D55 -1.62294 -0.00113 0.00000 -0.11714 -0.11755 -1.74049 D56 -1.74316 0.00078 0.00000 -0.10459 -0.10399 -1.84715 D57 0.45656 -0.00012 0.00000 -0.11494 -0.11501 0.34155 D58 2.51129 -0.00033 0.00000 -0.12453 -0.12425 2.38704 D59 2.53672 -0.00041 0.00000 -0.10910 -0.10872 2.42801 D60 -1.54674 -0.00131 0.00000 -0.11945 -0.11974 -1.66648 D61 0.50799 -0.00151 0.00000 -0.12904 -0.12898 0.37901 D62 -2.12252 0.00137 0.00000 0.07023 0.07365 -2.04887 D63 -0.11392 0.00199 0.00000 0.04627 0.04578 -0.06814 D64 2.50998 0.00109 0.00000 0.08488 0.08530 2.59528 D65 1.08789 -0.00108 0.00000 0.04790 0.05065 1.13854 D66 3.09649 -0.00046 0.00000 0.02394 0.02277 3.11926 D67 -0.56280 -0.00135 0.00000 0.06256 0.06229 -0.50051 D68 0.04057 -0.00087 0.00000 -0.04200 -0.04086 -0.00029 D69 3.12782 0.00111 0.00000 -0.02428 -0.02263 3.10518 D70 0.30293 -0.00146 0.00000 -0.15943 -0.16109 0.14184 D71 2.09344 -0.00280 0.00000 -0.10963 -0.10978 1.98366 D72 -1.49400 -0.00191 0.00000 -0.15203 -0.15154 -1.64554 D73 -1.65349 -0.00103 0.00000 -0.08216 -0.08373 -1.73722 D74 0.13702 -0.00237 0.00000 -0.03235 -0.03242 0.10460 D75 2.83276 -0.00148 0.00000 -0.07476 -0.07419 2.75858 D76 2.05043 -0.00028 0.00000 -0.12990 -0.13202 1.91841 D77 -2.44225 -0.00162 0.00000 -0.08010 -0.08071 -2.52296 D78 0.25350 -0.00073 0.00000 -0.12251 -0.12248 0.13102 D79 1.74697 0.00324 0.00000 0.06034 0.05661 1.80357 D80 -1.33915 0.00061 0.00000 0.01474 0.01168 -1.32747 D81 -0.11678 0.00162 0.00000 0.00728 0.00810 -0.10868 D82 3.08029 -0.00100 0.00000 -0.03832 -0.03683 3.04346 D83 -2.83930 0.00113 0.00000 0.04265 0.04222 -2.79709 D84 0.35776 -0.00150 0.00000 -0.00294 -0.00271 0.35505 D85 0.04457 -0.00042 0.00000 0.02249 0.02122 0.06579 D86 -3.14072 0.00167 0.00000 0.05828 0.05659 -3.08413 Item Value Threshold Converged? Maximum Force 0.013877 0.000450 NO RMS Force 0.002718 0.000300 NO Maximum Displacement 0.471231 0.001800 NO RMS Displacement 0.101351 0.001200 NO Predicted change in Energy=-4.077413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298691 -0.875702 0.996241 2 6 0 -3.017068 -0.864747 0.440133 3 6 0 -2.497075 0.367902 0.039836 4 6 0 -3.227063 1.523016 0.332285 5 6 0 -4.718392 1.504502 0.316858 6 6 0 -5.291121 0.102500 0.459840 7 1 0 -2.375657 -1.756474 0.471296 8 1 0 -4.704026 -1.771645 1.491604 9 1 0 -2.759133 2.514485 0.214319 10 1 0 -5.126944 2.165649 1.128739 11 1 0 -5.076915 1.964588 -0.645579 12 1 0 -6.224334 0.121470 1.081754 13 1 0 -5.582606 -0.276606 -0.561019 14 1 0 -1.468664 0.440250 -0.342279 15 6 0 -4.876927 0.493292 3.424411 16 6 0 -3.584262 0.072190 2.814757 17 6 0 -2.887626 1.250578 2.469873 18 6 0 -3.684211 2.391884 3.000179 19 8 0 -4.901867 1.900602 3.520506 20 1 0 -3.132026 -0.882829 3.092219 21 1 0 -1.809725 1.346978 2.320008 22 8 0 -3.518880 3.599284 3.067442 23 8 0 -5.849894 -0.092482 3.872398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397116 0.000000 3 C 2.388950 1.396443 0.000000 4 C 2.709810 2.399404 1.397389 0.000000 5 C 2.510594 2.919425 2.510547 1.491524 0.000000 6 C 1.493159 2.471290 2.837875 2.508878 1.521207 7 H 2.179308 1.098888 2.171145 3.391057 4.018236 8 H 1.101088 2.184922 3.399400 3.792127 3.480427 9 H 3.804604 3.396577 2.169548 1.102672 2.206644 10 H 3.154897 3.756202 3.366573 2.157977 1.123913 11 H 3.371714 3.664271 3.110430 2.138494 1.125391 12 H 2.170199 3.416264 3.877986 3.392590 2.183049 13 H 2.105330 2.816062 3.208881 3.096000 2.165613 14 H 3.395942 2.170885 1.099489 2.172414 3.482503 15 C 2.846842 3.769518 4.139416 3.652893 3.271783 16 C 2.171614 2.615033 2.994930 2.897439 3.094716 17 C 2.946822 2.934485 2.614714 2.181450 2.837544 18 C 3.882070 4.195779 3.777489 2.842811 3.009516 19 O 3.800474 4.548442 4.499695 3.621091 3.233253 20 H 2.398808 2.654638 3.359246 3.662562 3.989804 21 H 3.589933 3.143777 2.574922 2.447627 3.535218 22 O 4.992342 5.204051 4.544481 3.446322 3.659597 23 O 3.360348 4.516828 5.112913 4.692705 4.058635 6 7 8 9 10 6 C 0.000000 7 H 3.457722 0.000000 8 H 2.218476 2.542157 0.000000 9 H 3.505555 4.295833 4.876984 0.000000 10 H 2.175077 4.835789 3.976532 2.562105 0.000000 11 H 2.176053 4.731861 4.320420 2.532573 1.786374 12 H 1.121617 4.325696 2.462356 4.299603 2.320590 13 H 1.127314 3.679702 2.687062 4.045163 3.004582 14 H 3.920287 2.511999 4.327028 2.505506 4.303941 15 C 3.018768 4.476459 2.982546 4.344533 2.851210 16 C 2.908594 3.208823 2.530678 3.661683 3.099208 17 C 3.336931 3.646749 3.659255 2.588725 2.765962 18 C 3.778460 5.031544 4.544314 2.937996 2.373805 19 O 3.571047 5.390142 4.200117 3.987360 2.416912 20 H 3.544289 2.864365 2.413120 4.468009 4.138620 21 H 4.138728 3.656423 4.334633 2.588122 3.618465 22 O 4.708283 6.060617 5.721426 3.145523 2.898233 23 O 3.463495 5.138743 3.130620 5.452580 3.626221 11 12 13 14 15 11 H 0.000000 12 H 2.774407 0.000000 13 H 2.299092 1.808032 0.000000 14 H 3.928750 4.974524 4.181657 0.000000 15 C 4.332381 2.727966 4.119998 5.080061 0.000000 16 C 4.217002 3.158434 3.938388 3.818127 1.489962 17 C 3.874125 3.786209 4.333765 3.252427 2.332797 18 C 3.926036 3.909905 4.838065 4.459770 2.281928 19 O 4.170253 3.295716 4.675734 5.370346 1.410807 20 H 5.085422 3.822690 4.440608 4.038946 2.246941 21 H 4.455410 4.745937 5.017068 2.833063 3.369898 22 O 4.345829 4.832973 5.696246 5.080263 3.408651 23 O 5.024057 2.823770 4.445282 6.102662 1.220855 16 17 18 19 20 16 C 0.000000 17 C 1.411681 0.000000 18 C 2.329238 1.489414 0.000000 19 O 2.361621 2.362949 1.412368 0.000000 20 H 1.092504 2.235726 3.322217 3.326148 0.000000 21 H 2.240277 1.092531 2.251258 3.362892 2.704964 22 O 3.536738 2.504394 1.220522 2.236837 4.498845 23 O 2.505755 3.542021 3.409255 2.234942 2.936007 21 22 23 21 H 0.000000 22 O 2.924509 0.000000 23 O 4.561242 4.439675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578690 -1.202859 -0.104906 2 6 0 -2.336631 -0.279793 -0.829756 3 6 0 -2.160665 1.073826 -0.535128 4 6 0 -1.155423 1.431736 0.367139 5 6 0 -0.823719 0.551486 1.524626 6 6 0 -1.286298 -0.883749 1.324150 7 1 0 -2.918894 -0.587481 -1.709445 8 1 0 -1.531231 -2.263870 -0.395417 9 1 0 -0.857146 2.488485 0.468124 10 1 0 0.281856 0.568944 1.726066 11 1 0 -1.298532 0.977244 2.451873 12 1 0 -0.541381 -1.600458 1.759410 13 1 0 -2.254220 -1.034651 1.881996 14 1 0 -2.683401 1.843301 -1.121243 15 6 0 1.264160 -1.233860 -0.252413 16 6 0 0.238525 -0.614373 -1.138018 17 6 0 0.390613 0.784875 -1.029309 18 6 0 1.601093 1.022316 -0.194616 19 8 0 2.068785 -0.215163 0.300048 20 1 0 -0.127730 -1.153980 -2.014515 21 1 0 0.060284 1.531920 -1.754864 22 8 0 2.234566 2.009891 0.141658 23 8 0 1.565725 -2.378114 0.047969 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227492 0.8683237 0.6711727 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8148591125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998831 0.038449 -0.006677 -0.028519 Ang= 5.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.472550626533E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001765427 0.001144418 -0.000873025 2 6 -0.003102409 -0.000760229 0.000867982 3 6 -0.000314295 0.003639123 0.000055738 4 6 0.000673930 -0.001496874 -0.003255780 5 6 0.000476989 -0.000263170 0.001198315 6 6 0.001476077 -0.001020290 0.000396890 7 1 -0.000502230 -0.000432895 -0.001192600 8 1 0.000010562 -0.000325614 -0.001287152 9 1 -0.000174964 -0.000149093 0.000767929 10 1 0.000053171 0.000658981 0.000248804 11 1 0.001402693 -0.001760433 -0.000955197 12 1 0.001432727 0.000259226 0.001561585 13 1 -0.001681780 0.000254532 0.000389872 14 1 0.000490445 0.000135991 0.001078802 15 6 0.002664667 0.000858486 0.004658959 16 6 -0.001719428 0.001903204 -0.002078669 17 6 -0.002494770 -0.000401661 0.003979073 18 6 -0.002393120 -0.000518288 -0.004523051 19 8 0.002052530 -0.000573149 0.000027012 20 1 0.000080264 -0.000376883 -0.000539466 21 1 -0.000355212 -0.000139036 0.001340303 22 8 -0.000136500 -0.001215598 0.000176861 23 8 0.000295224 0.000579254 -0.002043185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004658959 RMS 0.001568854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527055 RMS 0.000794401 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10358 -0.00018 0.00697 0.00785 0.01070 Eigenvalues --- 0.01412 0.01612 0.01817 0.02073 0.02530 Eigenvalues --- 0.02969 0.03321 0.03522 0.03553 0.03884 Eigenvalues --- 0.04765 0.04994 0.05029 0.05921 0.06958 Eigenvalues --- 0.07389 0.07592 0.07653 0.07898 0.08356 Eigenvalues --- 0.08496 0.08966 0.09523 0.10041 0.10398 Eigenvalues --- 0.11967 0.13164 0.13618 0.14794 0.15742 Eigenvalues --- 0.16020 0.19957 0.22155 0.24465 0.24998 Eigenvalues --- 0.25714 0.26533 0.27946 0.29349 0.30004 Eigenvalues --- 0.33463 0.35790 0.36540 0.37222 0.37229 Eigenvalues --- 0.37230 0.37231 0.37235 0.37247 0.37256 Eigenvalues --- 0.37291 0.37449 0.37645 0.38492 0.43408 Eigenvalues --- 0.58065 0.80271 0.870741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59283 0.56416 0.16490 -0.15347 -0.14478 D83 R1 D84 R5 D2 1 -0.14079 -0.13644 -0.12555 0.12305 -0.11996 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14911 -0.13644 0.00130 -0.10358 2 R2 -0.05577 -0.03607 0.00114 -0.00018 3 R3 -0.00049 -0.00360 -0.00130 0.00697 4 R4 -0.39930 0.56416 0.00162 0.00785 5 R5 -0.08606 0.12305 -0.00065 0.01070 6 R6 -0.00045 -0.00148 -0.00095 0.01412 7 R7 0.05505 -0.15347 -0.00189 0.01612 8 R8 -0.00046 -0.00134 -0.00022 0.01817 9 R9 0.05518 -0.04002 0.00061 0.02073 10 R10 -0.00051 -0.00334 -0.00018 0.02530 11 R11 -0.43786 0.59283 -0.00072 0.02969 12 R12 0.00949 -0.01628 0.00046 0.03321 13 R13 -0.00085 -0.00002 -0.00025 0.03522 14 R14 -0.00087 0.00129 0.00110 0.03553 15 R15 -0.00081 0.00335 -0.00162 0.03884 16 R16 -0.00090 0.00341 -0.00094 0.04765 17 R17 0.00614 -0.01878 -0.00086 0.04994 18 R18 0.01755 -0.01465 0.00083 0.05029 19 R19 0.00059 0.00069 0.00158 0.05921 20 R20 0.10272 -0.14478 -0.00062 0.06958 21 R21 -0.00035 -0.00668 0.00019 0.07389 22 R22 -0.01353 -0.00821 -0.00232 0.07592 23 R23 -0.00035 -0.01279 0.00012 0.07653 24 R24 0.00006 -0.00969 -0.00166 0.07898 25 R25 0.00059 0.00033 0.00050 0.08356 26 A1 -0.00777 0.02909 0.00037 0.08496 27 A2 -0.02518 -0.00468 -0.00116 0.08966 28 A3 0.01386 -0.04943 0.00007 0.09523 29 A4 0.03299 0.01285 0.00128 0.10041 30 A5 -0.01857 -0.00703 -0.00003 0.10398 31 A6 0.00091 -0.03574 0.00014 0.11967 32 A7 0.04647 0.00768 -0.00317 0.13164 33 A8 -0.02516 0.00578 0.00125 0.13618 34 A9 -0.02142 -0.01833 -0.00020 0.14794 35 A10 -0.04343 0.00515 0.00012 0.15742 36 A11 0.01875 -0.02726 0.00026 0.16020 37 A12 0.02367 0.02001 -0.00031 0.19957 38 A13 0.00496 0.02608 0.00188 0.22155 39 A14 0.02509 0.01261 0.00041 0.24465 40 A15 -0.02267 -0.01737 0.00022 0.24998 41 A16 -0.02909 -0.00368 -0.00239 0.25714 42 A17 -0.00057 -0.03743 -0.00092 0.26533 43 A18 0.02359 -0.03700 -0.00019 0.27946 44 A19 0.04367 0.01251 -0.00135 0.29349 45 A20 -0.01799 -0.00477 -0.00250 0.30004 46 A21 -0.00864 -0.00868 -0.00160 0.33463 47 A22 -0.01249 0.00967 -0.00328 0.35790 48 A23 -0.01427 -0.00955 0.00014 0.36540 49 A24 0.00695 -0.00040 -0.00014 0.37222 50 A25 -0.04141 0.01069 0.00050 0.37229 51 A26 0.01427 0.01016 -0.00003 0.37230 52 A27 0.01029 -0.01591 -0.00016 0.37231 53 A28 0.01373 0.00819 -0.00007 0.37235 54 A29 0.00971 -0.01262 -0.00080 0.37247 55 A30 -0.00503 -0.00300 0.00017 0.37256 56 A31 0.01312 -0.00529 0.00075 0.37291 57 A32 -0.00871 0.00228 0.00022 0.37449 58 A33 -0.00411 0.00254 -0.00030 0.37645 59 A34 0.06669 -0.07261 -0.00127 0.38492 60 A35 0.02329 -0.01025 -0.00059 0.43408 61 A36 -0.05780 -0.01392 -0.00392 0.58065 62 A37 -0.04100 0.02321 -0.00009 0.80271 63 A38 0.00928 0.01044 -0.00210 0.87074 64 A39 0.02175 0.01370 0.000001000.00000 65 A40 0.00873 -0.03209 0.000001000.00000 66 A41 -0.04808 0.01175 0.000001000.00000 67 A42 0.05429 -0.09530 0.000001000.00000 68 A43 0.02375 0.00807 0.000001000.00000 69 A44 -0.03176 0.03732 0.000001000.00000 70 A45 -0.00414 0.01620 0.000001000.00000 71 A46 -0.00819 -0.00136 0.000001000.00000 72 A47 0.00271 0.01300 0.000001000.00000 73 A48 0.00533 -0.01176 0.000001000.00000 74 A49 0.02136 -0.02734 0.000001000.00000 75 D1 0.08607 -0.08719 0.000001000.00000 76 D2 0.08342 -0.11996 0.000001000.00000 77 D3 0.09414 0.01623 0.000001000.00000 78 D4 0.09149 -0.01654 0.000001000.00000 79 D5 0.10104 -0.05722 0.000001000.00000 80 D6 0.09840 -0.08999 0.000001000.00000 81 D7 0.00532 0.07617 0.000001000.00000 82 D8 0.00777 0.04904 0.000001000.00000 83 D9 0.00049 0.05658 0.000001000.00000 84 D10 0.01111 -0.01777 0.000001000.00000 85 D11 0.01355 -0.04490 0.000001000.00000 86 D12 0.00627 -0.03736 0.000001000.00000 87 D13 0.00856 0.02368 0.000001000.00000 88 D14 0.01101 -0.00345 0.000001000.00000 89 D15 0.00373 0.00409 0.000001000.00000 90 D16 -0.10899 0.02634 0.000001000.00000 91 D17 -0.10085 0.03613 0.000001000.00000 92 D18 -0.10609 0.02924 0.000001000.00000 93 D19 -0.10187 0.01151 0.000001000.00000 94 D20 -0.09372 0.02130 0.000001000.00000 95 D21 -0.09897 0.01441 0.000001000.00000 96 D22 -0.13245 0.01151 0.000001000.00000 97 D23 -0.12430 0.02131 0.000001000.00000 98 D24 -0.12955 0.01441 0.000001000.00000 99 D25 -0.09620 0.01052 0.000001000.00000 100 D26 -0.10040 -0.00086 0.000001000.00000 101 D27 -0.09310 0.04051 0.000001000.00000 102 D28 -0.09731 0.02913 0.000001000.00000 103 D29 0.07369 0.08524 0.000001000.00000 104 D30 0.07720 -0.01702 0.000001000.00000 105 D31 0.05992 0.03456 0.000001000.00000 106 D32 0.07841 0.10153 0.000001000.00000 107 D33 0.08193 -0.00073 0.000001000.00000 108 D34 0.06464 0.05085 0.000001000.00000 109 D35 0.00903 -0.08547 0.000001000.00000 110 D36 0.01076 -0.06746 0.000001000.00000 111 D37 0.00433 -0.07549 0.000001000.00000 112 D38 0.01692 0.01586 0.000001000.00000 113 D39 0.01865 0.03387 0.000001000.00000 114 D40 0.01222 0.02584 0.000001000.00000 115 D41 0.03510 -0.04801 0.000001000.00000 116 D42 0.03683 -0.03000 0.000001000.00000 117 D43 0.03039 -0.03803 0.000001000.00000 118 D44 -0.09592 0.01502 0.000001000.00000 119 D45 -0.10668 0.01135 0.000001000.00000 120 D46 -0.10819 0.01315 0.000001000.00000 121 D47 -0.09563 0.03336 0.000001000.00000 122 D48 -0.10638 0.02969 0.000001000.00000 123 D49 -0.10789 0.03149 0.000001000.00000 124 D50 -0.11986 0.00970 0.000001000.00000 125 D51 -0.13061 0.00602 0.000001000.00000 126 D52 -0.13212 0.00782 0.000001000.00000 127 D53 -0.02030 0.01325 0.000001000.00000 128 D54 -0.02204 0.04118 0.000001000.00000 129 D55 -0.01447 0.03475 0.000001000.00000 130 D56 -0.01866 0.00342 0.000001000.00000 131 D57 -0.02040 0.03135 0.000001000.00000 132 D58 -0.01283 0.02492 0.000001000.00000 133 D59 -0.01195 0.00384 0.000001000.00000 134 D60 -0.01369 0.03176 0.000001000.00000 135 D61 -0.00612 0.02533 0.000001000.00000 136 D62 -0.08508 -0.01181 0.000001000.00000 137 D63 -0.04564 -0.04531 0.000001000.00000 138 D64 -0.05874 0.04544 0.000001000.00000 139 D65 -0.09376 0.00207 0.000001000.00000 140 D66 -0.05432 -0.03144 0.000001000.00000 141 D67 -0.06742 0.05931 0.000001000.00000 142 D68 0.11539 0.03697 0.000001000.00000 143 D69 0.12199 0.02607 0.000001000.00000 144 D70 0.07262 -0.04717 0.000001000.00000 145 D71 0.03155 -0.04367 0.000001000.00000 146 D72 0.00795 0.08827 0.000001000.00000 147 D73 0.00523 0.02946 0.000001000.00000 148 D74 -0.03585 0.03297 0.000001000.00000 149 D75 -0.05945 0.16490 0.000001000.00000 150 D76 0.02537 -0.06722 0.000001000.00000 151 D77 -0.01570 -0.06371 0.000001000.00000 152 D78 -0.03930 0.06822 0.000001000.00000 153 D79 0.10525 -0.03885 0.000001000.00000 154 D80 0.12418 -0.02360 0.000001000.00000 155 D81 0.10723 -0.01089 0.000001000.00000 156 D82 0.12616 0.00436 0.000001000.00000 157 D83 0.13913 -0.14079 0.000001000.00000 158 D84 0.15806 -0.12555 0.000001000.00000 159 D85 -0.13648 -0.01928 0.000001000.00000 160 D86 -0.15143 -0.03116 0.000001000.00000 RFO step: Lambda0=1.620669772D-05 Lambda=-2.04133117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11861132 RMS(Int)= 0.00539287 Iteration 2 RMS(Cart)= 0.00691710 RMS(Int)= 0.00148842 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00148837 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64017 -0.00207 0.00000 -0.01829 -0.01785 2.62232 R2 2.82166 -0.00236 0.00000 -0.02068 -0.02067 2.80099 R3 2.08075 -0.00032 0.00000 0.00024 0.00024 2.08100 R4 4.10376 0.00026 0.00000 0.01702 0.01690 4.12066 R5 2.63890 0.00187 0.00000 -0.01268 -0.01167 2.62723 R6 2.07660 0.00002 0.00000 -0.00103 -0.00103 2.07557 R7 2.64068 -0.00253 0.00000 -0.00471 -0.00420 2.63648 R8 2.07773 0.00009 0.00000 -0.00070 -0.00070 2.07703 R9 2.81857 -0.00200 0.00000 -0.01123 -0.01131 2.80726 R10 2.08375 -0.00029 0.00000 0.00080 0.00080 2.08455 R11 4.12234 0.00034 0.00000 -0.02400 -0.02442 4.09792 R12 2.87467 -0.00089 0.00000 -0.00954 -0.00964 2.86503 R13 2.12389 0.00055 0.00000 -0.00258 -0.00258 2.12131 R14 2.12668 -0.00035 0.00000 -0.00059 -0.00059 2.12609 R15 2.11955 -0.00032 0.00000 0.00119 0.00119 2.12073 R16 2.13031 0.00000 0.00000 -0.00232 -0.00232 2.12799 R17 2.81562 -0.00140 0.00000 0.01089 0.01074 2.82636 R18 2.66604 -0.00122 0.00000 0.01246 0.01203 2.67807 R19 2.30708 -0.00126 0.00000 0.00845 0.00845 2.31554 R20 2.66769 -0.00243 0.00000 0.01359 0.01300 2.68069 R21 2.06453 0.00023 0.00000 0.00094 0.00094 2.06548 R22 2.81458 -0.00206 0.00000 0.02073 0.02106 2.83565 R23 2.06458 -0.00055 0.00000 0.00313 0.00313 2.06771 R24 2.66899 -0.00203 0.00000 0.01084 0.01073 2.67971 R25 2.30645 -0.00121 0.00000 0.00692 0.00692 2.31337 A1 2.05057 0.00004 0.00000 0.02407 0.02351 2.07408 A2 2.12133 0.00001 0.00000 -0.00046 -0.00009 2.12125 A3 1.59891 0.00122 0.00000 -0.01654 -0.01769 1.58122 A4 2.03757 -0.00010 0.00000 -0.01585 -0.01562 2.02196 A5 1.80651 -0.00159 0.00000 -0.00710 -0.00834 1.79817 A6 1.67050 0.00046 0.00000 0.00498 0.00692 1.67743 A7 2.05173 0.00004 0.00000 0.00465 0.00352 2.05525 A8 2.11506 -0.00017 0.00000 -0.00379 -0.00325 2.11181 A9 2.10259 0.00011 0.00000 -0.00223 -0.00186 2.10073 A10 2.06593 -0.00026 0.00000 -0.00053 -0.00190 2.06403 A11 2.10134 0.00015 0.00000 -0.00220 -0.00172 2.09962 A12 2.10245 0.00012 0.00000 0.00247 0.00320 2.10566 A13 2.10587 0.00003 0.00000 -0.00900 -0.00944 2.09643 A14 2.09346 -0.00002 0.00000 -0.00719 -0.00687 2.08658 A15 1.59135 0.00120 0.00000 0.05135 0.05055 1.64190 A16 2.02012 0.00020 0.00000 0.00785 0.00800 2.02812 A17 1.73571 -0.00189 0.00000 -0.01572 -0.01768 1.71803 A18 1.72247 0.00010 0.00000 -0.01563 -0.01333 1.70914 A19 1.96808 0.00058 0.00000 0.00392 0.00064 1.96872 A20 1.92697 -0.00074 0.00000 0.00883 0.00972 1.93669 A21 1.89896 -0.00028 0.00000 -0.01080 -0.00975 1.88921 A22 1.91495 0.00026 0.00000 0.00288 0.00319 1.91814 A23 1.91477 -0.00051 0.00000 -0.00812 -0.00653 1.90823 A24 1.83535 0.00070 0.00000 0.00293 0.00247 1.83782 A25 1.96851 0.00015 0.00000 0.02157 0.01778 1.98629 A26 1.94432 -0.00061 0.00000 -0.01599 -0.01458 1.92974 A27 1.85132 0.00045 0.00000 0.00045 0.00123 1.85255 A28 1.92814 0.00034 0.00000 -0.00673 -0.00606 1.92207 A29 1.89882 -0.00044 0.00000 0.00264 0.00417 1.90299 A30 1.86782 0.00009 0.00000 -0.00237 -0.00295 1.86487 A31 1.90195 0.00010 0.00000 -0.00576 -0.00798 1.89396 A32 2.35458 -0.00011 0.00000 -0.00025 -0.00078 2.35380 A33 2.02588 0.00006 0.00000 0.00926 0.00860 2.03448 A34 1.75238 0.00035 0.00000 -0.07550 -0.07258 1.67980 A35 1.89877 0.00013 0.00000 -0.01066 -0.01735 1.88142 A36 1.53808 0.00014 0.00000 0.02164 0.02449 1.56258 A37 1.86730 -0.00038 0.00000 0.00717 0.00626 1.87356 A38 2.09702 0.00014 0.00000 0.01965 0.01893 2.11595 A39 2.19872 -0.00006 0.00000 0.00337 0.00346 2.20218 A40 1.84093 0.00026 0.00000 0.02315 0.01641 1.85733 A41 1.74160 -0.00110 0.00000 0.05574 0.05795 1.79955 A42 1.57888 0.00005 0.00000 -0.03809 -0.03492 1.54396 A43 1.86370 0.00067 0.00000 -0.00274 -0.00260 1.86110 A44 2.20687 -0.00044 0.00000 0.00524 0.00543 2.21230 A45 2.10470 0.00011 0.00000 -0.01910 -0.01950 2.08520 A46 1.90258 0.00000 0.00000 -0.00715 -0.00935 1.89322 A47 2.35352 0.00010 0.00000 -0.00085 -0.00209 2.35143 A48 2.02705 -0.00009 0.00000 0.00711 0.00554 2.03259 A49 1.88246 -0.00020 0.00000 0.00740 0.00633 1.88879 D1 0.60406 0.00014 0.00000 -0.02446 -0.02431 0.57975 D2 -2.71452 0.00005 0.00000 -0.03338 -0.03434 -2.74886 D3 -2.95374 -0.00002 0.00000 -0.00711 -0.00597 -2.95971 D4 0.01086 -0.00012 0.00000 -0.01602 -0.01600 -0.00514 D5 -1.24844 0.00128 0.00000 -0.01160 -0.00882 -1.25726 D6 1.71617 0.00118 0.00000 -0.02051 -0.01885 1.69731 D7 -0.80174 0.00057 0.00000 0.11166 0.11173 -0.69001 D8 -2.98165 0.00048 0.00000 0.11655 0.11770 -2.86394 D9 1.27508 0.00041 0.00000 0.12730 0.12789 1.40297 D10 2.73597 0.00070 0.00000 0.09202 0.09133 2.82730 D11 0.55606 0.00061 0.00000 0.09691 0.09731 0.65337 D12 -1.47040 0.00054 0.00000 0.10766 0.10749 -1.36290 D13 0.92727 0.00112 0.00000 0.09609 0.09357 1.02084 D14 -1.25264 0.00102 0.00000 0.10098 0.09955 -1.15309 D15 3.00409 0.00096 0.00000 0.11174 0.10974 3.11383 D16 2.88684 -0.00039 0.00000 0.12828 0.12835 3.01518 D17 0.93028 -0.00017 0.00000 0.15729 0.15638 1.08666 D18 -1.29625 -0.00019 0.00000 0.14725 0.14679 -1.14946 D19 0.81351 -0.00052 0.00000 0.10917 0.11018 0.92369 D20 -1.14304 -0.00030 0.00000 0.13817 0.13821 -1.00483 D21 2.91361 -0.00033 0.00000 0.12814 0.12862 3.04223 D22 -1.26839 -0.00017 0.00000 0.12606 0.12649 -1.14190 D23 3.05824 0.00005 0.00000 0.15506 0.15453 -3.07042 D24 0.83171 0.00002 0.00000 0.14503 0.14493 0.97664 D25 0.10445 -0.00083 0.00000 -0.01859 -0.01881 0.08563 D26 3.07133 -0.00074 0.00000 -0.01995 -0.02112 3.05020 D27 -2.86148 -0.00071 0.00000 -0.00957 -0.00869 -2.87018 D28 0.10540 -0.00062 0.00000 -0.01093 -0.01101 0.09439 D29 -0.60495 0.00108 0.00000 -0.02318 -0.02315 -0.62810 D30 2.92848 0.00041 0.00000 -0.00036 -0.00138 2.92710 D31 1.17033 -0.00041 0.00000 -0.01158 -0.01469 1.15564 D32 2.71147 0.00098 0.00000 -0.02133 -0.02031 2.69115 D33 -0.03829 0.00032 0.00000 0.00149 0.00145 -0.03684 D34 -1.79644 -0.00050 0.00000 -0.00973 -0.01186 -1.80829 D35 0.35857 -0.00008 0.00000 0.10952 0.10961 0.46818 D36 2.50755 0.00011 0.00000 0.12266 0.12157 2.62912 D37 -1.76987 0.00039 0.00000 0.12488 0.12426 -1.64561 D38 3.12399 0.00051 0.00000 0.08458 0.08552 -3.07368 D39 -1.01022 0.00071 0.00000 0.09771 0.09748 -0.91274 D40 0.99555 0.00098 0.00000 0.09993 0.10017 1.09572 D41 -1.33541 -0.00034 0.00000 0.06044 0.06292 -1.27249 D42 0.81357 -0.00015 0.00000 0.07358 0.07488 0.88846 D43 2.81934 0.00013 0.00000 0.07580 0.07757 2.89691 D44 -1.15796 0.00049 0.00000 0.16174 0.16273 -0.99523 D45 -3.08822 0.00009 0.00000 0.13791 0.13781 -2.95041 D46 1.07986 0.00010 0.00000 0.15893 0.15955 1.23942 D47 0.96021 0.00053 0.00000 0.16122 0.16115 1.12136 D48 -0.97006 0.00013 0.00000 0.13739 0.13624 -0.83382 D49 -3.08516 0.00014 0.00000 0.15841 0.15798 -2.92718 D50 3.02130 0.00027 0.00000 0.16110 0.16166 -3.10023 D51 1.09103 -0.00013 0.00000 0.13727 0.13674 1.22778 D52 -1.02407 -0.00012 0.00000 0.15829 0.15848 -0.86558 D53 0.30851 -0.00034 0.00000 -0.14565 -0.14595 0.16255 D54 2.49721 -0.00076 0.00000 -0.15572 -0.15662 2.34059 D55 -1.74049 -0.00071 0.00000 -0.16089 -0.16121 -1.90169 D56 -1.84715 0.00002 0.00000 -0.16199 -0.16144 -2.00859 D57 0.34155 -0.00040 0.00000 -0.17207 -0.17211 0.16945 D58 2.38704 -0.00035 0.00000 -0.17723 -0.17669 2.21035 D59 2.42801 -0.00068 0.00000 -0.16257 -0.16252 2.26549 D60 -1.66648 -0.00110 0.00000 -0.17265 -0.17318 -1.83966 D61 0.37901 -0.00105 0.00000 -0.17781 -0.17777 0.20124 D62 -2.04887 0.00107 0.00000 0.12412 0.12815 -1.92072 D63 -0.06814 0.00123 0.00000 0.08363 0.08254 0.01440 D64 2.59528 0.00067 0.00000 0.13914 0.13967 2.73494 D65 1.13854 -0.00059 0.00000 0.02880 0.03224 1.17078 D66 3.11926 -0.00043 0.00000 -0.01169 -0.01337 3.10589 D67 -0.50051 -0.00100 0.00000 0.04382 0.04376 -0.45675 D68 -0.00029 -0.00028 0.00000 -0.11035 -0.10910 -0.10940 D69 3.10518 0.00103 0.00000 -0.03540 -0.03329 3.07189 D70 0.14184 -0.00045 0.00000 -0.18131 -0.18096 -0.03911 D71 1.98366 -0.00132 0.00000 -0.11151 -0.11065 1.87302 D72 -1.64554 -0.00053 0.00000 -0.15227 -0.15059 -1.79613 D73 -1.73722 -0.00074 0.00000 -0.09391 -0.09447 -1.83169 D74 0.10460 -0.00160 0.00000 -0.02411 -0.02416 0.08044 D75 2.75858 -0.00081 0.00000 -0.06487 -0.06410 2.69447 D76 1.91841 -0.00019 0.00000 -0.15946 -0.16076 1.75765 D77 -2.52296 -0.00105 0.00000 -0.08966 -0.09045 -2.61341 D78 0.13102 -0.00026 0.00000 -0.13041 -0.13039 0.00063 D79 1.80357 0.00152 0.00000 0.00341 -0.00095 1.80263 D80 -1.32747 0.00017 0.00000 0.11788 0.11418 -1.21329 D81 -0.10868 0.00146 0.00000 -0.04216 -0.04110 -0.14978 D82 3.04346 0.00012 0.00000 0.07232 0.07402 3.11748 D83 -2.79709 0.00093 0.00000 -0.01212 -0.01258 -2.80966 D84 0.35505 -0.00042 0.00000 0.10236 0.10255 0.45760 D85 0.06579 -0.00074 0.00000 0.09506 0.09381 0.15961 D86 -3.08413 0.00032 0.00000 0.00462 0.00251 -3.08162 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.551581 0.001800 NO RMS Displacement 0.118775 0.001200 NO Predicted change in Energy=-1.946543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.334056 -0.828042 1.006322 2 6 0 -3.068478 -0.885817 0.440106 3 6 0 -2.484383 0.309613 0.036831 4 6 0 -3.154875 1.500342 0.318070 5 6 0 -4.638462 1.551600 0.261779 6 6 0 -5.283429 0.206159 0.530826 7 1 0 -2.475971 -1.810075 0.472464 8 1 0 -4.784949 -1.703340 1.499502 9 1 0 -2.629303 2.462518 0.196348 10 1 0 -5.041239 2.318125 0.976150 11 1 0 -4.939919 1.911369 -0.760712 12 1 0 -6.133622 0.323175 1.253953 13 1 0 -5.722444 -0.188932 -0.427941 14 1 0 -1.450896 0.323433 -0.337036 15 6 0 -4.821668 0.351787 3.470384 16 6 0 -3.507649 0.059346 2.818620 17 6 0 -2.924611 1.303352 2.465319 18 6 0 -3.831021 2.370972 3.004103 19 8 0 -5.015973 1.755534 3.481568 20 1 0 -2.970482 -0.871315 3.018560 21 1 0 -1.858314 1.514852 2.340720 22 8 0 -3.810763 3.594961 3.012145 23 8 0 -5.730596 -0.330932 3.927741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387670 0.000000 3 C 2.378122 1.390270 0.000000 4 C 2.699173 2.390839 1.395166 0.000000 5 C 2.511912 2.904764 2.496635 1.485539 0.000000 6 C 1.482221 2.471164 2.844186 2.500184 1.516107 7 H 2.168380 1.098345 2.164006 3.382840 4.002700 8 H 1.101217 2.176451 3.388804 3.783716 3.485406 9 H 3.793418 3.385799 2.163664 1.103097 2.206982 10 H 3.224808 3.800576 3.384368 2.158752 1.122549 11 H 3.315698 3.573305 3.038314 2.125817 1.125076 12 H 2.150595 3.393983 3.846884 3.336845 2.174613 13 H 2.095994 2.877966 3.309017 3.162687 2.163372 14 H 3.382767 2.163979 1.099119 2.172054 3.468076 15 C 2.775133 3.713209 4.153789 3.746260 3.430490 16 C 2.180557 2.596831 2.974569 2.907520 3.169069 17 C 2.942456 2.985740 2.660615 2.168526 2.802588 18 C 3.804979 4.214526 3.855819 2.903437 2.973832 19 O 3.642351 4.474368 4.512854 3.679203 3.248253 20 H 2.431113 2.580357 3.243701 3.598807 4.031442 21 H 3.660474 3.292422 2.674410 2.402581 3.471682 22 O 4.884682 5.219554 4.626585 3.475006 3.524901 23 O 3.275993 4.422484 5.107580 4.797670 4.263328 6 7 8 9 10 6 C 0.000000 7 H 3.456939 0.000000 8 H 2.198410 2.529344 0.000000 9 H 3.499631 4.284249 4.868202 0.000000 10 H 2.171951 4.886341 4.063468 2.538971 0.000000 11 H 2.166521 4.630432 4.265995 2.560991 1.786730 12 H 1.122244 4.305797 2.446626 4.239760 2.291354 13 H 1.126084 3.738772 2.624379 4.121582 2.953108 14 H 3.931316 2.501584 4.312376 2.499765 4.312054 15 C 2.979166 4.377609 2.847678 4.470006 3.183693 16 C 2.899819 3.172308 2.545315 3.663746 3.293733 17 C 3.241931 3.723731 3.665223 2.564975 2.779838 18 C 3.593467 5.072131 4.446777 3.055486 2.362205 19 O 3.343497 5.312239 3.993216 4.121734 2.567931 20 H 3.563636 2.758336 2.508405 4.381293 4.316481 21 H 4.088986 3.863550 4.430531 2.467960 3.555040 22 O 4.450805 6.119319 5.595456 3.256837 2.699936 23 O 3.468062 4.971860 2.945181 5.598631 4.025495 11 12 13 14 15 11 H 0.000000 12 H 2.829516 0.000000 13 H 2.265910 1.805571 0.000000 14 H 3.856724 4.945621 4.303127 0.000000 15 C 4.510926 2.575773 4.037413 5.085209 0.000000 16 C 4.277032 3.068147 3.937907 3.775995 1.495648 17 C 3.852067 3.567339 4.292520 3.314403 2.348288 18 C 3.951547 3.543793 4.680760 4.584826 2.296935 19 O 4.245822 2.874554 4.423156 5.416865 1.417176 20 H 5.089687 3.813936 4.462882 3.872543 2.264291 21 H 4.390034 4.569400 5.049739 2.959028 3.377918 22 O 4.282981 4.380810 5.459538 5.242985 3.427841 23 O 5.256869 2.781983 4.358003 6.077199 1.225329 16 17 18 19 20 16 C 0.000000 17 C 1.418558 0.000000 18 C 2.341493 1.500561 0.000000 19 O 2.364656 2.368761 1.418044 0.000000 20 H 1.093003 2.244406 3.354574 3.361362 0.000000 21 H 2.251043 1.094187 2.250465 3.366047 2.718488 22 O 3.553858 2.517094 1.224183 2.248640 4.544639 23 O 2.514748 3.561336 3.429545 2.250133 2.955817 21 22 23 21 H 0.000000 22 O 2.930823 0.000000 23 O 4.573852 4.465055 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416447 -1.285752 0.114902 2 6 0 -2.300900 -0.590880 -0.697823 3 6 0 -2.282427 0.797895 -0.636065 4 6 0 -1.311117 1.411054 0.155818 5 6 0 -0.888059 0.785046 1.434866 6 6 0 -1.068255 -0.720305 1.440048 7 1 0 -2.865488 -1.104015 -1.487946 8 1 0 -1.256304 -2.368971 -0.002014 9 1 0 -1.142130 2.497418 0.065924 10 1 0 0.177659 1.043154 1.675162 11 1 0 -1.497419 1.235990 2.266207 12 1 0 -0.150491 -1.217669 1.852078 13 1 0 -1.919838 -0.985861 2.127327 14 1 0 -2.902878 1.391774 -1.321932 15 6 0 1.333106 -1.210968 -0.253511 16 6 0 0.257111 -0.667110 -1.138619 17 6 0 0.339699 0.747997 -1.084209 18 6 0 1.544051 1.076259 -0.251465 19 8 0 2.028546 -0.122824 0.330180 20 1 0 -0.152513 -1.258293 -1.961641 21 1 0 0.007628 1.453260 -1.852048 22 8 0 2.091774 2.113114 0.100041 23 8 0 1.687329 -2.333566 0.086682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2126689 0.8810104 0.6758320 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3039966817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998367 0.045722 -0.006941 -0.033545 Ang= 6.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469311745870E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002474681 -0.004781797 0.006029411 2 6 0.003010192 -0.006779274 -0.001018157 3 6 0.005888686 0.007213816 -0.001119379 4 6 0.002835199 0.003240289 -0.002560475 5 6 -0.001594010 0.002563590 -0.000968362 6 6 -0.006405590 0.000036195 -0.000800043 7 1 0.000009860 -0.001589499 -0.001715790 8 1 0.000289177 -0.001461906 -0.000079578 9 1 -0.000875444 0.000261921 0.000405073 10 1 0.000284744 0.001349038 0.000866454 11 1 0.000731012 -0.000559391 -0.001405935 12 1 -0.000209649 0.000330713 0.001360778 13 1 -0.001968864 0.000255403 -0.000670054 14 1 0.000896361 0.000477613 0.000684984 15 6 -0.000394544 0.003103864 -0.004416718 16 6 -0.003727714 0.010758581 0.000235428 17 6 -0.005184540 -0.002833760 0.012921930 18 6 -0.008017991 -0.004447578 -0.016187519 19 8 0.008707614 -0.003172594 0.006301786 20 1 -0.000776290 0.001212056 0.000475789 21 1 -0.001091805 -0.001801016 0.001284959 22 8 0.000577133 -0.011556495 0.004039363 23 8 0.009491143 0.008180233 -0.003663945 ------------------------------------------------------------------- Cartesian Forces: Max 0.016187519 RMS 0.004615430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012965741 RMS 0.002842845 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10607 0.00072 0.00623 0.00764 0.01063 Eigenvalues --- 0.01448 0.01790 0.01943 0.02380 0.02849 Eigenvalues --- 0.02969 0.03300 0.03468 0.03530 0.03765 Eigenvalues --- 0.04734 0.04916 0.05021 0.05756 0.06981 Eigenvalues --- 0.07301 0.07509 0.07730 0.07917 0.08494 Eigenvalues --- 0.08516 0.09038 0.09380 0.10357 0.10452 Eigenvalues --- 0.11954 0.13047 0.13594 0.14735 0.15721 Eigenvalues --- 0.16004 0.20083 0.22149 0.24371 0.24888 Eigenvalues --- 0.25690 0.26712 0.27935 0.29580 0.30131 Eigenvalues --- 0.33528 0.35923 0.36574 0.37222 0.37228 Eigenvalues --- 0.37230 0.37230 0.37235 0.37247 0.37259 Eigenvalues --- 0.37306 0.37443 0.37611 0.38782 0.44175 Eigenvalues --- 0.58354 0.80272 0.878151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59457 0.56454 0.16909 -0.15606 -0.14543 D83 R1 R5 D2 D84 1 -0.14370 -0.13453 0.12182 -0.11736 -0.11567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14471 -0.13453 0.00147 -0.10607 2 R2 -0.05344 -0.03789 -0.00183 0.00072 3 R3 0.00083 -0.00339 -0.00125 0.00623 4 R4 -0.39101 0.56454 -0.00049 0.00764 5 R5 -0.08751 0.12182 0.00065 0.01063 6 R6 0.00076 -0.00141 0.00013 0.01448 7 R7 0.05535 -0.15606 -0.00063 0.01790 8 R8 0.00078 -0.00133 -0.00151 0.01943 9 R9 0.05064 -0.03726 -0.00077 0.02380 10 R10 0.00088 -0.00326 -0.00139 0.02849 11 R11 -0.42682 0.59457 -0.00783 0.02969 12 R12 0.00922 -0.01602 0.00021 0.03300 13 R13 0.00140 -0.00003 0.00142 0.03468 14 R14 0.00147 0.00154 0.00182 0.03530 15 R15 0.00140 0.00360 -0.00046 0.03765 16 R16 0.00150 0.00338 -0.00007 0.04734 17 R17 0.00340 -0.01711 -0.00060 0.04916 18 R18 0.01571 -0.01491 -0.00048 0.05021 19 R19 -0.00088 0.00020 0.00219 0.05756 20 R20 0.10412 -0.14543 0.00150 0.06981 21 R21 0.00061 -0.00651 0.00059 0.07301 22 R22 -0.01407 -0.00939 0.00397 0.07509 23 R23 0.00065 -0.01276 0.00076 0.07730 24 R24 -0.00097 -0.01004 -0.00233 0.07917 25 R25 -0.00091 -0.00003 0.00022 0.08494 26 A1 -0.00687 0.02910 0.00125 0.08516 27 A2 -0.02152 -0.00867 0.00123 0.09038 28 A3 0.00776 -0.04370 0.00118 0.09380 29 A4 0.03309 0.01383 -0.00070 0.10357 30 A5 -0.01877 -0.01050 -0.00269 0.10452 31 A6 -0.00476 -0.03559 -0.00060 0.11954 32 A7 0.04519 0.00948 -0.00021 0.13047 33 A8 -0.02492 0.00503 -0.00086 0.13594 34 A9 -0.02067 -0.01935 -0.00007 0.14735 35 A10 -0.03859 0.00138 0.00024 0.15721 36 A11 0.01620 -0.02570 -0.00022 0.16004 37 A12 0.02105 0.02178 0.00118 0.20083 38 A13 0.00787 0.02917 -0.00197 0.22149 39 A14 0.02459 0.01489 -0.00134 0.24371 40 A15 -0.02566 -0.02040 -0.00051 0.24888 41 A16 -0.02595 -0.00668 0.00097 0.25690 42 A17 -0.00492 -0.03590 0.00260 0.26712 43 A18 0.01602 -0.03655 -0.00100 0.27935 44 A19 0.04005 0.01658 -0.01166 0.29580 45 A20 -0.01883 -0.00467 0.00137 0.30131 46 A21 -0.00456 -0.01092 -0.00320 0.33528 47 A22 -0.00985 0.00756 -0.01054 0.35923 48 A23 -0.01375 -0.01037 -0.00505 0.36574 49 A24 0.00441 0.00013 0.00115 0.37222 50 A25 -0.03737 0.00460 -0.00042 0.37228 51 A26 0.01656 0.01032 0.00009 0.37230 52 A27 0.00592 -0.01291 0.00002 0.37230 53 A28 0.01087 0.00989 0.00026 0.37235 54 A29 0.01104 -0.01042 0.00045 0.37247 55 A30 -0.00553 -0.00332 0.00048 0.37259 56 A31 0.01198 -0.00212 0.00244 0.37306 57 A32 -0.00369 0.00031 0.00047 0.37443 58 A33 -0.00863 0.00216 -0.00046 0.37611 59 A34 0.05416 -0.06687 -0.01620 0.38782 60 A35 0.02812 -0.01572 0.01522 0.44175 61 A36 -0.06332 -0.01555 -0.00155 0.58354 62 A37 -0.03596 0.01972 -0.00013 0.80272 63 A38 0.00923 0.00790 -0.01908 0.87815 64 A39 0.02349 0.01480 0.000001000.00000 65 A40 0.01244 -0.03240 0.000001000.00000 66 A41 -0.04963 0.00594 0.000001000.00000 67 A42 0.04069 -0.08991 0.000001000.00000 68 A43 0.02192 0.01251 0.000001000.00000 69 A44 -0.02467 0.03478 0.000001000.00000 70 A45 -0.00411 0.01849 0.000001000.00000 71 A46 -0.00651 -0.00370 0.000001000.00000 72 A47 0.00520 0.01393 0.000001000.00000 73 A48 -0.00051 -0.01277 0.000001000.00000 74 A49 0.03069 -0.02592 0.000001000.00000 75 D1 0.07011 -0.08621 0.000001000.00000 76 D2 0.06570 -0.11736 0.000001000.00000 77 D3 0.09118 0.01606 0.000001000.00000 78 D4 0.08677 -0.01509 0.000001000.00000 79 D5 0.08841 -0.05373 0.000001000.00000 80 D6 0.08400 -0.08488 0.000001000.00000 81 D7 0.00438 0.07567 0.000001000.00000 82 D8 0.00515 0.05082 0.000001000.00000 83 D9 0.00011 0.05672 0.000001000.00000 84 D10 -0.00386 -0.01558 0.000001000.00000 85 D11 -0.00309 -0.04043 0.000001000.00000 86 D12 -0.00812 -0.03452 0.000001000.00000 87 D13 0.00037 0.02684 0.000001000.00000 88 D14 0.00114 0.00200 0.000001000.00000 89 D15 -0.00390 0.00790 0.000001000.00000 90 D16 -0.12469 0.03312 0.000001000.00000 91 D17 -0.11341 0.04126 0.000001000.00000 92 D18 -0.12009 0.03535 0.000001000.00000 93 D19 -0.11696 0.01639 0.000001000.00000 94 D20 -0.10568 0.02453 0.000001000.00000 95 D21 -0.11236 0.01862 0.000001000.00000 96 D22 -0.14574 0.01579 0.000001000.00000 97 D23 -0.13447 0.02393 0.000001000.00000 98 D24 -0.14115 0.01802 0.000001000.00000 99 D25 -0.08724 0.01033 0.000001000.00000 100 D26 -0.09363 -0.00344 0.000001000.00000 101 D27 -0.08232 0.03857 0.000001000.00000 102 D28 -0.08871 0.02480 0.000001000.00000 103 D29 0.08164 0.08375 0.000001000.00000 104 D30 0.06986 -0.01687 0.000001000.00000 105 D31 0.06180 0.03500 0.000001000.00000 106 D32 0.08859 0.10258 0.000001000.00000 107 D33 0.07681 0.00195 0.000001000.00000 108 D34 0.06875 0.05383 0.000001000.00000 109 D35 -0.00914 -0.08349 0.000001000.00000 110 D36 -0.00670 -0.06480 0.000001000.00000 111 D37 -0.01427 -0.07349 0.000001000.00000 112 D38 0.01352 0.01847 0.000001000.00000 113 D39 0.01596 0.03716 0.000001000.00000 114 D40 0.00839 0.02847 0.000001000.00000 115 D41 0.02227 -0.04462 0.000001000.00000 116 D42 0.02471 -0.02592 0.000001000.00000 117 D43 0.01714 -0.03462 0.000001000.00000 118 D44 -0.11110 0.01801 0.000001000.00000 119 D45 -0.11951 0.01371 0.000001000.00000 120 D46 -0.12046 0.01679 0.000001000.00000 121 D47 -0.10945 0.03728 0.000001000.00000 122 D48 -0.11786 0.03299 0.000001000.00000 123 D49 -0.11880 0.03607 0.000001000.00000 124 D50 -0.13367 0.01297 0.000001000.00000 125 D51 -0.14208 0.00867 0.000001000.00000 126 D52 -0.14303 0.01175 0.000001000.00000 127 D53 -0.00656 0.01291 0.000001000.00000 128 D54 -0.00411 0.03790 0.000001000.00000 129 D55 0.00190 0.03344 0.000001000.00000 130 D56 -0.00361 0.00124 0.000001000.00000 131 D57 -0.00116 0.02622 0.000001000.00000 132 D58 0.00485 0.02177 0.000001000.00000 133 D59 0.00434 0.00272 0.000001000.00000 134 D60 0.00679 0.02771 0.000001000.00000 135 D61 0.01280 0.02326 0.000001000.00000 136 D62 -0.10010 -0.00821 0.000001000.00000 137 D63 -0.05803 -0.04558 0.000001000.00000 138 D64 -0.06005 0.05000 0.000001000.00000 139 D65 -0.10936 0.00096 0.000001000.00000 140 D66 -0.06728 -0.03641 0.000001000.00000 141 D67 -0.06931 0.05917 0.000001000.00000 142 D68 0.11903 0.03631 0.000001000.00000 143 D69 0.12633 0.02907 0.000001000.00000 144 D70 0.07561 -0.03429 0.000001000.00000 145 D71 0.03423 -0.03603 0.000001000.00000 146 D72 0.02248 0.09582 0.000001000.00000 147 D73 0.01821 0.03898 0.000001000.00000 148 D74 -0.02317 0.03724 0.000001000.00000 149 D75 -0.03492 0.16909 0.000001000.00000 150 D76 0.02594 -0.06063 0.000001000.00000 151 D77 -0.01544 -0.06237 0.000001000.00000 152 D78 -0.02719 0.06948 0.000001000.00000 153 D79 0.09944 -0.04606 0.000001000.00000 154 D80 0.11889 -0.01802 0.000001000.00000 155 D81 0.09815 -0.01728 0.000001000.00000 156 D82 0.11760 0.01076 0.000001000.00000 157 D83 0.11711 -0.14370 0.000001000.00000 158 D84 0.13656 -0.11567 0.000001000.00000 159 D85 -0.13415 -0.01550 0.000001000.00000 160 D86 -0.14901 -0.03567 0.000001000.00000 RFO step: Lambda0=2.043698498D-05 Lambda=-5.79700992D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03354646 RMS(Int)= 0.00092813 Iteration 2 RMS(Cart)= 0.00095774 RMS(Int)= 0.00041146 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00041146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62232 0.00772 0.00000 0.02135 0.02134 2.64365 R2 2.80099 0.00720 0.00000 0.02608 0.02605 2.82704 R3 2.08100 0.00101 0.00000 0.00243 0.00243 2.08343 R4 4.12066 0.00129 0.00000 -0.01297 -0.01301 4.10764 R5 2.62723 0.00843 0.00000 0.02739 0.02744 2.65467 R6 2.07557 0.00129 0.00000 0.00393 0.00393 2.07950 R7 2.63648 0.00132 0.00000 0.01041 0.01047 2.64695 R8 2.07703 0.00062 0.00000 0.00216 0.00216 2.07920 R9 2.80726 0.00335 0.00000 0.01027 0.01015 2.81741 R10 2.08455 -0.00023 0.00000 -0.00066 -0.00066 2.08389 R11 4.09792 0.00149 0.00000 -0.01524 -0.01512 4.08280 R12 2.86503 0.00461 0.00000 0.01961 0.01944 2.88447 R13 2.12131 0.00137 0.00000 0.00505 0.00505 2.12636 R14 2.12609 0.00090 0.00000 0.00268 0.00268 2.12877 R15 2.12073 0.00107 0.00000 0.00319 0.00319 2.12393 R16 2.12799 0.00125 0.00000 0.00420 0.00420 2.13219 R17 2.82636 -0.00922 0.00000 -0.03166 -0.03191 2.79445 R18 2.67807 -0.01039 0.00000 -0.02806 -0.02804 2.65003 R19 2.31554 -0.01297 0.00000 -0.01635 -0.01635 2.29919 R20 2.68069 -0.01057 0.00000 -0.02482 -0.02489 2.65580 R21 2.06548 -0.00133 0.00000 -0.00382 -0.00382 2.06166 R22 2.83565 -0.01065 0.00000 -0.03700 -0.03686 2.79879 R23 2.06771 -0.00156 0.00000 -0.00304 -0.00304 2.06467 R24 2.67971 -0.01018 0.00000 -0.02921 -0.02894 2.65077 R25 2.31337 -0.01152 0.00000 -0.01437 -0.01437 2.29900 A1 2.07408 0.00068 0.00000 0.00788 0.00781 2.08189 A2 2.12125 -0.00030 0.00000 -0.00550 -0.00548 2.11576 A3 1.58122 -0.00025 0.00000 0.00160 0.00163 1.58285 A4 2.02196 -0.00024 0.00000 0.00203 0.00202 2.02398 A5 1.79817 -0.00178 0.00000 -0.02529 -0.02539 1.77278 A6 1.67743 0.00162 0.00000 0.01123 0.01139 1.68881 A7 2.05525 -0.00163 0.00000 0.00065 0.00044 2.05569 A8 2.11181 0.00075 0.00000 -0.00642 -0.00632 2.10549 A9 2.10073 0.00074 0.00000 0.00434 0.00443 2.10515 A10 2.06403 -0.00041 0.00000 -0.00104 -0.00116 2.06287 A11 2.09962 0.00048 0.00000 0.00587 0.00593 2.10556 A12 2.10566 -0.00011 0.00000 -0.00446 -0.00441 2.10125 A13 2.09643 0.00191 0.00000 0.00136 0.00131 2.09774 A14 2.08658 -0.00084 0.00000 0.00647 0.00650 2.09309 A15 1.64190 -0.00045 0.00000 0.00603 0.00595 1.64785 A16 2.02812 -0.00075 0.00000 -0.00128 -0.00141 2.02671 A17 1.71803 -0.00185 0.00000 -0.01340 -0.01340 1.70462 A18 1.70914 0.00156 0.00000 -0.00913 -0.00911 1.70003 A19 1.96872 0.00134 0.00000 0.00742 0.00705 1.97578 A20 1.93669 -0.00121 0.00000 -0.01566 -0.01557 1.92112 A21 1.88921 -0.00060 0.00000 -0.00512 -0.00500 1.88421 A22 1.91814 -0.00049 0.00000 0.00075 0.00081 1.91895 A23 1.90823 0.00033 0.00000 0.00042 0.00060 1.90884 A24 1.83782 0.00060 0.00000 0.01264 0.01255 1.85037 A25 1.98629 -0.00172 0.00000 -0.00086 -0.00133 1.98496 A26 1.92974 0.00030 0.00000 -0.01050 -0.01041 1.91932 A27 1.85255 0.00125 0.00000 0.02016 0.02017 1.87271 A28 1.92207 0.00030 0.00000 -0.00932 -0.00942 1.91265 A29 1.90299 0.00042 0.00000 0.00841 0.00851 1.91150 A30 1.86487 -0.00044 0.00000 -0.00684 -0.00679 1.85807 A31 1.89396 0.00286 0.00000 0.01437 0.01297 1.90694 A32 2.35380 -0.00005 0.00000 0.00035 -0.00023 2.35357 A33 2.03448 -0.00274 0.00000 -0.01161 -0.01219 2.02229 A34 1.67980 0.00013 0.00000 -0.00423 -0.00428 1.67551 A35 1.88142 0.00200 0.00000 0.00496 0.00485 1.88626 A36 1.56258 -0.00044 0.00000 0.00912 0.00919 1.57177 A37 1.87356 -0.00110 0.00000 -0.00377 -0.00398 1.86958 A38 2.11595 0.00048 0.00000 0.00112 0.00131 2.11726 A39 2.20218 -0.00007 0.00000 -0.00219 -0.00218 2.20000 A40 1.85733 0.00247 0.00000 0.01288 0.01268 1.87002 A41 1.79955 -0.00195 0.00000 -0.01540 -0.01502 1.78452 A42 1.54396 -0.00069 0.00000 -0.02128 -0.02127 1.52268 A43 1.86110 -0.00104 0.00000 -0.00235 -0.00250 1.85860 A44 2.21230 -0.00022 0.00000 0.00087 0.00096 2.21326 A45 2.08520 0.00136 0.00000 0.01473 0.01448 2.09968 A46 1.89322 0.00354 0.00000 0.02009 0.01749 1.91071 A47 2.35143 0.00002 0.00000 0.00242 -0.00029 2.35114 A48 2.03259 -0.00303 0.00000 -0.00869 -0.01140 2.02119 A49 1.88879 -0.00369 0.00000 -0.01261 -0.01272 1.87607 D1 0.57975 0.00070 0.00000 -0.00911 -0.00924 0.57051 D2 -2.74886 -0.00006 0.00000 -0.01716 -0.01723 -2.76610 D3 -2.95971 0.00106 0.00000 0.00416 0.00406 -2.95566 D4 -0.00514 0.00029 0.00000 -0.00389 -0.00393 -0.00908 D5 -1.25726 0.00278 0.00000 0.01786 0.01792 -1.23934 D6 1.69731 0.00202 0.00000 0.00981 0.00993 1.70724 D7 -0.69001 0.00022 0.00000 0.04578 0.04567 -0.64434 D8 -2.86394 0.00090 0.00000 0.06718 0.06722 -2.79672 D9 1.40297 0.00057 0.00000 0.06933 0.06941 1.47238 D10 2.82730 -0.00009 0.00000 0.03505 0.03484 2.86214 D11 0.65337 0.00059 0.00000 0.05645 0.05638 0.70975 D12 -1.36290 0.00026 0.00000 0.05860 0.05857 -1.30433 D13 1.02084 -0.00091 0.00000 0.03524 0.03492 1.05576 D14 -1.15309 -0.00023 0.00000 0.05664 0.05647 -1.09662 D15 3.11383 -0.00056 0.00000 0.05879 0.05865 -3.11070 D16 3.01518 -0.00070 0.00000 0.01249 0.01221 3.02740 D17 1.08666 -0.00004 0.00000 0.01700 0.01701 1.10367 D18 -1.14946 -0.00027 0.00000 0.01451 0.01440 -1.13506 D19 0.92369 -0.00109 0.00000 0.00755 0.00725 0.93094 D20 -1.00483 -0.00042 0.00000 0.01206 0.01205 -0.99278 D21 3.04223 -0.00066 0.00000 0.00957 0.00944 3.05167 D22 -1.14190 -0.00091 0.00000 0.00805 0.00785 -1.13405 D23 -3.07042 -0.00025 0.00000 0.01255 0.01265 -3.05778 D24 0.97664 -0.00048 0.00000 0.01006 0.01003 0.98667 D25 0.08563 -0.00117 0.00000 -0.01487 -0.01487 0.07076 D26 3.05020 -0.00146 0.00000 -0.01305 -0.01301 3.03719 D27 -2.87018 -0.00041 0.00000 -0.00567 -0.00568 -2.87586 D28 0.09439 -0.00071 0.00000 -0.00385 -0.00382 0.09057 D29 -0.62810 0.00056 0.00000 0.00345 0.00354 -0.62456 D30 2.92710 -0.00012 0.00000 -0.01418 -0.01414 2.91295 D31 1.15564 -0.00151 0.00000 -0.00833 -0.00830 1.14734 D32 2.69115 0.00079 0.00000 0.00053 0.00059 2.69174 D33 -0.03684 0.00011 0.00000 -0.01710 -0.01709 -0.05393 D34 -1.80829 -0.00128 0.00000 -0.01125 -0.01125 -1.81954 D35 0.46818 0.00060 0.00000 0.03301 0.03310 0.50128 D36 2.62912 0.00003 0.00000 0.02756 0.02750 2.65663 D37 -1.64561 -0.00026 0.00000 0.03128 0.03130 -1.61431 D38 -3.07368 0.00121 0.00000 0.05181 0.05192 -3.02177 D39 -0.91274 0.00064 0.00000 0.04637 0.04632 -0.86642 D40 1.09572 0.00035 0.00000 0.05009 0.05012 1.14584 D41 -1.27249 0.00179 0.00000 0.03376 0.03397 -1.23852 D42 0.88846 0.00122 0.00000 0.02832 0.02837 0.91683 D43 2.89691 0.00094 0.00000 0.03204 0.03217 2.92908 D44 -0.99523 -0.00154 0.00000 0.02297 0.02297 -0.97226 D45 -2.95041 -0.00050 0.00000 0.02715 0.02737 -2.92304 D46 1.23942 -0.00153 0.00000 0.01892 0.01885 1.25827 D47 1.12136 0.00000 0.00000 0.02336 0.02325 1.14462 D48 -0.83382 0.00104 0.00000 0.02753 0.02765 -0.80617 D49 -2.92718 0.00001 0.00000 0.01930 0.01914 -2.90804 D50 -3.10023 -0.00084 0.00000 0.01663 0.01664 -3.08359 D51 1.22778 0.00020 0.00000 0.02080 0.02104 1.24881 D52 -0.86558 -0.00083 0.00000 0.01258 0.01252 -0.85306 D53 0.16255 -0.00029 0.00000 -0.05210 -0.05214 0.11041 D54 2.34059 -0.00095 0.00000 -0.07406 -0.07416 2.26643 D55 -1.90169 -0.00107 0.00000 -0.08275 -0.08283 -1.98453 D56 -2.00859 0.00069 0.00000 -0.03761 -0.03754 -2.04613 D57 0.16945 0.00002 0.00000 -0.05957 -0.05956 0.10988 D58 2.21035 -0.00009 0.00000 -0.06826 -0.06823 2.14212 D59 2.26549 0.00006 0.00000 -0.05344 -0.05343 2.21205 D60 -1.83966 -0.00061 0.00000 -0.07541 -0.07546 -1.91512 D61 0.20124 -0.00072 0.00000 -0.08409 -0.08412 0.11711 D62 -1.92072 -0.00174 0.00000 -0.02266 -0.02265 -1.94337 D63 0.01440 0.00020 0.00000 -0.01982 -0.01998 -0.00558 D64 2.73494 -0.00138 0.00000 -0.03097 -0.03104 2.70391 D65 1.17078 -0.00002 0.00000 0.05971 0.05974 1.23052 D66 3.10589 0.00192 0.00000 0.06255 0.06241 -3.11489 D67 -0.45675 0.00035 0.00000 0.05140 0.05135 -0.40540 D68 -0.10940 0.00206 0.00000 0.07040 0.06987 -0.03953 D69 3.07189 0.00064 0.00000 0.00492 0.00473 3.07662 D70 -0.03911 -0.00003 0.00000 -0.02636 -0.02655 -0.06566 D71 1.87302 -0.00162 0.00000 -0.03922 -0.03920 1.83382 D72 -1.79613 -0.00104 0.00000 -0.00908 -0.00913 -1.80526 D73 -1.83169 -0.00052 0.00000 -0.02205 -0.02204 -1.85374 D74 0.08044 -0.00211 0.00000 -0.03492 -0.03469 0.04575 D75 2.69447 -0.00153 0.00000 -0.00477 -0.00462 2.68985 D76 1.75765 0.00101 0.00000 -0.01118 -0.01136 1.74629 D77 -2.61341 -0.00058 0.00000 -0.02405 -0.02400 -2.63741 D78 0.00063 0.00000 0.00000 0.00609 0.00607 0.00669 D79 1.80263 0.00454 0.00000 0.08421 0.08458 1.88721 D80 -1.21329 -0.00089 0.00000 -0.06098 -0.06095 -1.27425 D81 -0.14978 0.00301 0.00000 0.07722 0.07767 -0.07211 D82 3.11748 -0.00243 0.00000 -0.06797 -0.06786 3.04962 D83 -2.80966 0.00297 0.00000 0.05418 0.05438 -2.75528 D84 0.45760 -0.00246 0.00000 -0.09101 -0.09115 0.36645 D85 0.15961 -0.00319 0.00000 -0.09126 -0.09108 0.06852 D86 -3.08162 0.00127 0.00000 0.02429 0.02423 -3.05739 Item Value Threshold Converged? Maximum Force 0.012966 0.000450 NO RMS Force 0.002843 0.000300 NO Maximum Displacement 0.154765 0.001800 NO RMS Displacement 0.033547 0.001200 NO Predicted change in Energy=-3.373580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.337421 -0.833838 1.005937 2 6 0 -3.062333 -0.898448 0.434041 3 6 0 -2.460828 0.307422 0.037166 4 6 0 -3.132407 1.504809 0.315056 5 6 0 -4.620526 1.563450 0.245255 6 6 0 -5.290125 0.226504 0.551991 7 1 0 -2.479260 -1.831093 0.467716 8 1 0 -4.790136 -1.712721 1.493920 9 1 0 -2.603481 2.467543 0.217935 10 1 0 -5.008907 2.356303 0.942872 11 1 0 -4.906736 1.895223 -0.792533 12 1 0 -6.094032 0.375881 1.323126 13 1 0 -5.804342 -0.159157 -0.375329 14 1 0 -1.422591 0.323012 -0.326702 15 6 0 -4.814857 0.338855 3.451419 16 6 0 -3.513149 0.062385 2.806549 17 6 0 -2.952082 1.303043 2.458569 18 6 0 -3.887195 2.340397 2.951510 19 8 0 -5.024613 1.724745 3.494553 20 1 0 -2.962030 -0.856295 3.012799 21 1 0 -1.890307 1.530531 2.337697 22 8 0 -3.869542 3.555936 2.998558 23 8 0 -5.686203 -0.345802 3.953719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398961 0.000000 3 C 2.400540 1.404791 0.000000 4 C 2.720045 2.407220 1.400705 0.000000 5 C 2.530963 2.919683 2.507031 1.490909 0.000000 6 C 1.496007 2.498497 2.876893 2.519117 1.526393 7 H 2.176457 1.100425 2.181504 3.402667 4.019631 8 H 1.102503 2.184420 3.410101 3.806611 3.510161 9 H 3.811379 3.403989 2.172360 1.102748 2.210565 10 H 3.260654 3.826417 3.392775 2.154171 1.125222 11 H 3.317587 3.565235 3.031827 2.127773 1.126495 12 H 2.156319 3.406698 3.854679 3.325945 2.177923 13 H 2.124840 2.953006 3.401019 3.222523 2.180349 14 H 3.407413 2.181616 1.100263 2.175308 3.477443 15 C 2.753822 3.702274 4.147236 3.745245 3.437570 16 C 2.173670 2.599083 2.972693 2.903978 3.168550 17 C 2.931819 2.992897 2.663791 2.160527 2.783932 18 C 3.750163 4.184276 3.828957 2.866846 2.909508 19 O 3.634803 4.483127 4.531592 3.706484 3.278299 20 H 2.433043 2.581052 3.234167 3.589102 4.032999 21 H 3.654065 3.301134 2.667196 2.373721 3.439985 22 O 4.843507 5.202871 4.615968 3.457120 3.480611 23 O 3.278232 4.424731 5.115577 4.815237 4.305069 6 7 8 9 10 6 C 0.000000 7 H 3.484504 0.000000 8 H 2.213100 2.531256 0.000000 9 H 3.514528 4.307679 4.887147 0.000000 10 H 2.183556 4.915198 4.111991 2.514753 0.000000 11 H 2.177006 4.622369 4.273022 2.579453 1.798517 12 H 1.123935 4.320769 2.468112 4.216686 2.290013 13 H 1.128307 3.816053 2.633679 4.182945 2.949222 14 H 3.967271 2.527414 4.335809 2.508016 4.313671 15 C 2.940269 4.366482 2.835732 4.458354 3.224990 16 C 2.875345 3.181874 2.550430 3.648726 3.312498 17 C 3.203189 3.742975 3.661123 2.549123 2.763553 18 C 3.492055 5.054982 4.400868 3.022668 2.300678 19 O 3.312687 5.318322 3.984180 4.141238 2.628724 20 H 3.556410 2.767805 2.526347 4.357490 4.335330 21 H 4.055613 3.891556 4.431665 2.424871 3.514698 22 O 4.369080 6.112129 5.556093 3.243358 2.638772 23 O 3.472198 4.964150 2.953306 5.601265 4.101865 11 12 13 14 15 11 H 0.000000 12 H 2.862531 0.000000 13 H 2.280402 1.804144 0.000000 14 H 3.850728 4.954502 4.408468 0.000000 15 C 4.521266 2.483403 3.983854 5.077590 0.000000 16 C 4.272559 2.993289 3.927211 3.775662 1.478762 17 C 3.839402 3.467090 4.278363 3.325288 2.320633 18 C 3.905829 3.373587 4.581603 4.570644 2.261999 19 O 4.292093 2.770954 4.374135 5.435201 1.402338 20 H 5.082645 3.765991 4.477069 3.861723 2.248052 21 H 4.362359 4.475922 5.053239 2.962411 3.348651 22 O 4.266861 4.227076 5.378520 5.243731 3.383536 23 O 5.306285 2.758110 4.334680 6.078462 1.216677 16 17 18 19 20 16 C 0.000000 17 C 1.405389 0.000000 18 C 2.313064 1.481058 0.000000 19 O 2.349748 2.355097 1.402727 0.000000 20 H 1.090983 2.229352 3.328442 3.338878 0.000000 21 H 2.238055 1.092578 2.240583 3.346627 2.702090 22 O 3.516927 2.491756 1.216577 2.221139 4.504616 23 O 2.490939 3.525561 3.384748 2.221644 2.926953 21 22 23 21 H 0.000000 22 O 2.907985 0.000000 23 O 4.532216 4.408644 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367988 -1.328244 0.162092 2 6 0 -2.293225 -0.685605 -0.667392 3 6 0 -2.316848 0.718951 -0.657208 4 6 0 -1.359518 1.391346 0.113103 5 6 0 -0.911265 0.822216 1.416165 6 6 0 -0.997093 -0.700861 1.468561 7 1 0 -2.846469 -1.249886 -1.433188 8 1 0 -1.177791 -2.410735 0.075188 9 1 0 -1.208042 2.475370 -0.021056 10 1 0 0.139441 1.155500 1.642139 11 1 0 -1.557845 1.260969 2.227598 12 1 0 -0.020232 -1.120993 1.832515 13 1 0 -1.778179 -1.008758 2.222339 14 1 0 -2.955277 1.274141 -1.360594 15 6 0 1.352100 -1.168264 -0.236727 16 6 0 0.267222 -0.677836 -1.113799 17 6 0 0.312780 0.726463 -1.082399 18 6 0 1.470383 1.090637 -0.233362 19 8 0 2.040134 -0.072789 0.304657 20 1 0 -0.123593 -1.289489 -1.928285 21 1 0 -0.038238 1.410358 -1.858801 22 8 0 2.016250 2.135495 0.067238 23 8 0 1.771983 -2.266367 0.076596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260567 0.8856019 0.6805046 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4252069632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.010002 -0.003738 -0.015024 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484169564523E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004565673 0.003651640 -0.005398738 2 6 -0.003634190 0.008138167 0.000082431 3 6 -0.005932413 -0.000091117 0.004662892 4 6 0.000598520 -0.006800362 -0.004411645 5 6 0.000271735 -0.003502899 -0.000523626 6 6 0.002883151 -0.001119635 0.000972945 7 1 -0.000815607 0.000873198 -0.002155969 8 1 0.000581376 0.000165645 -0.001018225 9 1 -0.000774035 -0.000211722 -0.000808315 10 1 -0.000894125 -0.000277671 -0.001967410 11 1 0.000512510 -0.001037235 0.000437920 12 1 0.000266442 -0.000134227 0.000207908 13 1 0.001313138 0.000834580 0.001359634 14 1 -0.000692022 -0.000560503 0.001372548 15 6 0.000387657 -0.002482525 0.004371366 16 6 0.003486892 -0.005053189 -0.003592008 17 6 0.008378439 -0.001761271 -0.001046073 18 6 0.001960751 0.003636747 -0.001699571 19 8 -0.005720141 0.003470634 0.003479011 20 1 0.000194110 -0.001083230 0.000742549 21 1 0.000888675 -0.000749585 0.002122372 22 8 0.000697414 0.011533941 -0.000511427 23 8 -0.008523948 -0.007439379 0.003321432 ------------------------------------------------------------------- Cartesian Forces: Max 0.011533941 RMS 0.003444625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011662158 RMS 0.002601223 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10697 -0.01291 0.00166 0.00780 0.01015 Eigenvalues --- 0.01436 0.01746 0.01938 0.02205 0.02653 Eigenvalues --- 0.02869 0.03312 0.03435 0.03541 0.03684 Eigenvalues --- 0.04684 0.04887 0.05042 0.05567 0.06941 Eigenvalues --- 0.07309 0.07415 0.07779 0.07887 0.08500 Eigenvalues --- 0.08539 0.09043 0.09435 0.10427 0.10492 Eigenvalues --- 0.11922 0.13013 0.13584 0.14709 0.15705 Eigenvalues --- 0.16005 0.20133 0.22227 0.24487 0.25002 Eigenvalues --- 0.25786 0.26772 0.27938 0.30182 0.30384 Eigenvalues --- 0.33518 0.36235 0.36798 0.37220 0.37228 Eigenvalues --- 0.37230 0.37233 0.37236 0.37250 0.37259 Eigenvalues --- 0.37323 0.37446 0.37653 0.40705 0.45455 Eigenvalues --- 0.58520 0.80276 0.889011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59807 0.55803 0.17684 -0.15874 -0.14690 D83 R1 D84 R5 D2 1 -0.14469 -0.13357 -0.12813 0.12136 -0.11377 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14444 -0.13357 0.00280 -0.10697 2 R2 -0.05308 -0.03707 -0.00500 -0.01291 3 R3 0.00099 -0.00349 0.00163 0.00166 4 R4 -0.39048 0.55803 -0.00019 0.00780 5 R5 -0.08766 0.12136 0.00026 0.01015 6 R6 0.00093 -0.00141 0.00003 0.01436 7 R7 0.05557 -0.15874 -0.00050 0.01746 8 R8 0.00092 -0.00140 -0.00010 0.01938 9 R9 0.05010 -0.03534 -0.00095 0.02205 10 R10 0.00100 -0.00364 0.00125 0.02653 11 R11 -0.42552 0.59807 -0.00012 0.02869 12 R12 0.00833 -0.01454 -0.00044 0.03312 13 R13 0.00168 0.00016 0.00108 0.03435 14 R14 0.00172 0.00201 -0.00028 0.03541 15 R15 0.00164 0.00436 -0.00031 0.03684 16 R16 0.00178 0.00294 -0.00042 0.04684 17 R17 0.00322 -0.01597 -0.00074 0.04887 18 R18 0.01623 -0.01461 -0.00022 0.05042 19 R19 -0.00127 0.00048 0.00186 0.05567 20 R20 0.10429 -0.14690 0.00252 0.06941 21 R21 0.00064 -0.00630 -0.00191 0.07309 22 R22 -0.01585 -0.00977 0.00274 0.07415 23 R23 0.00069 -0.01321 0.00052 0.07779 24 R24 -0.00116 -0.00992 -0.00165 0.07887 25 R25 -0.00127 0.00074 0.00024 0.08500 26 A1 -0.00601 0.02858 -0.00026 0.08539 27 A2 -0.02137 -0.01024 0.00115 0.09043 28 A3 0.00598 -0.03880 0.00166 0.09435 29 A4 0.03245 0.01424 0.00049 0.10427 30 A5 -0.01890 -0.01638 -0.00018 0.10492 31 A6 -0.00385 -0.03309 0.00000 0.11922 32 A7 0.04438 0.01132 0.00140 0.13013 33 A8 -0.02481 0.00318 -0.00085 0.13584 34 A9 -0.02009 -0.01876 0.00030 0.14709 35 A10 -0.03886 0.00213 -0.00008 0.15705 36 A11 0.01637 -0.02583 0.00086 0.16005 37 A12 0.02114 0.02089 -0.00061 0.20133 38 A13 0.00851 0.02874 0.00113 0.22227 39 A14 0.02439 0.01781 0.00061 0.24487 40 A15 -0.02567 -0.02412 0.00015 0.25002 41 A16 -0.02612 -0.00885 0.00094 0.25786 42 A17 -0.00623 -0.03419 -0.00045 0.26772 43 A18 0.01563 -0.03978 -0.00036 0.27938 44 A19 0.03997 0.01932 0.00049 0.30182 45 A20 -0.01947 -0.00656 0.00809 0.30384 46 A21 -0.00410 -0.01337 -0.00207 0.33518 47 A22 -0.00957 0.00673 0.00384 0.36235 48 A23 -0.01336 -0.01160 0.00460 0.36798 49 A24 0.00435 0.00402 0.00015 0.37220 50 A25 -0.03727 0.00335 -0.00045 0.37228 51 A26 0.01678 0.00722 -0.00002 0.37230 52 A27 0.00589 -0.00734 -0.00061 0.37233 53 A28 0.00954 0.00846 0.00015 0.37236 54 A29 0.01269 -0.00788 0.00054 0.37250 55 A30 -0.00582 -0.00485 0.00025 0.37259 56 A31 0.01036 -0.00180 0.00126 0.37323 57 A32 -0.00312 0.00048 -0.00054 0.37446 58 A33 -0.00705 0.00084 0.00097 0.37653 59 A34 0.05366 -0.06054 -0.01542 0.40705 60 A35 0.02944 -0.01508 -0.01754 0.45455 61 A36 -0.06431 -0.01650 -0.00389 0.58520 62 A37 -0.03727 0.01923 0.00101 0.80276 63 A38 0.01014 0.00703 0.01831 0.88901 64 A39 0.02397 0.01467 0.000001000.00000 65 A40 0.01438 -0.03445 0.000001000.00000 66 A41 -0.04957 -0.00358 0.000001000.00000 67 A42 0.03845 -0.09153 0.000001000.00000 68 A43 0.01962 0.01387 0.000001000.00000 69 A44 -0.02322 0.03404 0.000001000.00000 70 A45 -0.00252 0.02095 0.000001000.00000 71 A46 -0.00883 -0.00283 0.000001000.00000 72 A47 0.00710 0.01408 0.000001000.00000 73 A48 0.00199 -0.01100 0.000001000.00000 74 A49 0.02536 -0.02787 0.000001000.00000 75 D1 0.06872 -0.08731 0.000001000.00000 76 D2 0.06369 -0.11377 0.000001000.00000 77 D3 0.09100 0.01359 0.000001000.00000 78 D4 0.08597 -0.01287 0.000001000.00000 79 D5 0.08799 -0.05012 0.000001000.00000 80 D6 0.08296 -0.07658 0.000001000.00000 81 D7 0.00456 0.08437 0.000001000.00000 82 D8 0.00621 0.06534 0.000001000.00000 83 D9 0.00118 0.07138 0.000001000.00000 84 D10 -0.00548 -0.00584 0.000001000.00000 85 D11 -0.00384 -0.02487 0.000001000.00000 86 D12 -0.00887 -0.01883 0.000001000.00000 87 D13 -0.00125 0.03686 0.000001000.00000 88 D14 0.00040 0.01784 0.000001000.00000 89 D15 -0.00463 0.02388 0.000001000.00000 90 D16 -0.12656 0.02596 0.000001000.00000 91 D17 -0.11399 0.03214 0.000001000.00000 92 D18 -0.12079 0.02703 0.000001000.00000 93 D19 -0.11933 0.00817 0.000001000.00000 94 D20 -0.10676 0.01436 0.000001000.00000 95 D21 -0.11356 0.00925 0.000001000.00000 96 D22 -0.14762 0.00705 0.000001000.00000 97 D23 -0.13505 0.01323 0.000001000.00000 98 D24 -0.14185 0.00812 0.000001000.00000 99 D25 -0.08716 0.00494 0.000001000.00000 100 D26 -0.09377 -0.01095 0.000001000.00000 101 D27 -0.08158 0.02883 0.000001000.00000 102 D28 -0.08819 0.01295 0.000001000.00000 103 D29 0.08251 0.08818 0.000001000.00000 104 D30 0.06876 -0.01859 0.000001000.00000 105 D31 0.06123 0.03904 0.000001000.00000 106 D32 0.08958 0.10889 0.000001000.00000 107 D33 0.07583 0.00212 0.000001000.00000 108 D34 0.06831 0.05974 0.000001000.00000 109 D35 -0.00943 -0.08085 0.000001000.00000 110 D36 -0.00779 -0.06308 0.000001000.00000 111 D37 -0.01524 -0.06923 0.000001000.00000 112 D38 0.01453 0.02746 0.000001000.00000 113 D39 0.01617 0.04523 0.000001000.00000 114 D40 0.00873 0.03907 0.000001000.00000 115 D41 0.02269 -0.03819 0.000001000.00000 116 D42 0.02433 -0.02042 0.000001000.00000 117 D43 0.01689 -0.02657 0.000001000.00000 118 D44 -0.11274 0.00987 0.000001000.00000 119 D45 -0.11880 0.00833 0.000001000.00000 120 D46 -0.12125 0.00755 0.000001000.00000 121 D47 -0.11035 0.02847 0.000001000.00000 122 D48 -0.11641 0.02694 0.000001000.00000 123 D49 -0.11886 0.02615 0.000001000.00000 124 D50 -0.13522 0.00312 0.000001000.00000 125 D51 -0.14128 0.00159 0.000001000.00000 126 D52 -0.14373 0.00080 0.000001000.00000 127 D53 -0.00695 0.00415 0.000001000.00000 128 D54 -0.00451 0.02244 0.000001000.00000 129 D55 0.00121 0.01692 0.000001000.00000 130 D56 -0.00310 -0.00628 0.000001000.00000 131 D57 -0.00066 0.01202 0.000001000.00000 132 D58 0.00507 0.00649 0.000001000.00000 133 D59 0.00478 -0.00828 0.000001000.00000 134 D60 0.00722 0.01002 0.000001000.00000 135 D61 0.01294 0.00449 0.000001000.00000 136 D62 -0.10223 -0.01230 0.000001000.00000 137 D63 -0.05942 -0.04644 0.000001000.00000 138 D64 -0.06092 0.04345 0.000001000.00000 139 D65 -0.10998 0.00734 0.000001000.00000 140 D66 -0.06717 -0.02680 0.000001000.00000 141 D67 -0.06867 0.06310 0.000001000.00000 142 D68 0.12049 0.04355 0.000001000.00000 143 D69 0.12660 0.02808 0.000001000.00000 144 D70 0.07547 -0.02334 0.000001000.00000 145 D71 0.03399 -0.03585 0.000001000.00000 146 D72 0.02310 0.11087 0.000001000.00000 147 D73 0.01890 0.04264 0.000001000.00000 148 D74 -0.02258 0.03012 0.000001000.00000 149 D75 -0.03347 0.17684 0.000001000.00000 150 D76 0.02608 -0.05040 0.000001000.00000 151 D77 -0.01540 -0.06292 0.000001000.00000 152 D78 -0.02629 0.08380 0.000001000.00000 153 D79 0.10100 -0.03933 0.000001000.00000 154 D80 0.11803 -0.02277 0.000001000.00000 155 D81 0.09843 -0.00483 0.000001000.00000 156 D82 0.11547 0.01173 0.000001000.00000 157 D83 0.11618 -0.14469 0.000001000.00000 158 D84 0.13321 -0.12813 0.000001000.00000 159 D85 -0.13501 -0.02601 0.000001000.00000 160 D86 -0.14855 -0.03939 0.000001000.00000 RFO step: Lambda0=7.323050017D-05 Lambda=-1.49267798D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05729901 RMS(Int)= 0.00206122 Iteration 2 RMS(Cart)= 0.00229520 RMS(Int)= 0.00063337 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00063337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64365 -0.00732 0.00000 -0.00674 -0.00696 2.63669 R2 2.82704 -0.00528 0.00000 -0.01893 -0.01892 2.80812 R3 2.08343 -0.00082 0.00000 -0.00142 -0.00142 2.08201 R4 4.10764 0.00190 0.00000 -0.04843 -0.04846 4.05918 R5 2.65467 -0.00847 0.00000 -0.06244 -0.06281 2.59186 R6 2.07950 -0.00124 0.00000 -0.00494 -0.00494 2.07456 R7 2.64695 -0.00797 0.00000 -0.04681 -0.04693 2.60001 R8 2.07920 -0.00111 0.00000 -0.00589 -0.00589 2.07331 R9 2.81741 -0.00171 0.00000 0.00862 0.00885 2.82626 R10 2.08389 -0.00048 0.00000 -0.00324 -0.00324 2.08065 R11 4.08280 0.00410 0.00000 0.02987 0.02993 4.11274 R12 2.88447 -0.00410 0.00000 -0.01369 -0.01338 2.87108 R13 2.12636 -0.00111 0.00000 -0.00258 -0.00258 2.12379 R14 2.12877 -0.00084 0.00000 -0.00113 -0.00113 2.12764 R15 2.12393 -0.00007 0.00000 0.00497 0.00497 2.12890 R16 2.13219 -0.00200 0.00000 -0.01119 -0.01119 2.12101 R17 2.79445 0.00954 0.00000 0.05875 0.05856 2.85302 R18 2.65003 0.00993 0.00000 0.04354 0.04317 2.69320 R19 2.29919 0.01166 0.00000 0.02434 0.02434 2.32353 R20 2.65580 0.00561 0.00000 0.03352 0.03383 2.68963 R21 2.06166 0.00115 0.00000 0.00654 0.00654 2.06820 R22 2.79879 0.00903 0.00000 0.04878 0.04913 2.84792 R23 2.06467 0.00047 0.00000 0.00225 0.00225 2.06693 R24 2.65077 0.00986 0.00000 0.04752 0.04748 2.69825 R25 2.29900 0.01151 0.00000 0.02751 0.02751 2.32651 A1 2.08189 -0.00114 0.00000 0.00895 0.00872 2.09061 A2 2.11576 0.00060 0.00000 -0.01053 -0.01126 2.10450 A3 1.58285 0.00027 0.00000 0.03054 0.03126 1.61411 A4 2.02398 0.00009 0.00000 -0.00645 -0.00557 2.01840 A5 1.77278 0.00224 0.00000 -0.03172 -0.03319 1.73959 A6 1.68881 -0.00124 0.00000 0.02156 0.02196 1.71077 A7 2.05569 0.00149 0.00000 0.01624 0.01542 2.07111 A8 2.10549 -0.00007 0.00000 -0.00362 -0.00333 2.10216 A9 2.10515 -0.00127 0.00000 -0.00872 -0.00844 2.09671 A10 2.06287 0.00149 0.00000 0.00445 0.00371 2.06658 A11 2.10556 -0.00125 0.00000 -0.00031 -0.00008 2.10548 A12 2.10125 -0.00007 0.00000 -0.00025 -0.00002 2.10123 A13 2.09774 -0.00129 0.00000 -0.00718 -0.00777 2.08997 A14 2.09309 0.00045 0.00000 0.00536 0.00511 2.09820 A15 1.64785 -0.00029 0.00000 -0.01650 -0.01628 1.63157 A16 2.02671 0.00047 0.00000 0.00348 0.00431 2.03102 A17 1.70462 0.00219 0.00000 0.02994 0.02957 1.73419 A18 1.70003 -0.00095 0.00000 -0.01738 -0.01720 1.68283 A19 1.97578 -0.00104 0.00000 0.00175 -0.00078 1.97499 A20 1.92112 0.00096 0.00000 0.00330 0.00438 1.92550 A21 1.88421 0.00030 0.00000 -0.00836 -0.00790 1.87631 A22 1.91895 0.00043 0.00000 -0.00864 -0.00810 1.91085 A23 1.90884 -0.00025 0.00000 -0.00114 -0.00019 1.90864 A24 1.85037 -0.00037 0.00000 0.01393 0.01356 1.86393 A25 1.98496 0.00037 0.00000 -0.00455 -0.00741 1.97755 A26 1.91932 0.00020 0.00000 -0.01086 -0.01038 1.90894 A27 1.87271 -0.00057 0.00000 0.02033 0.02142 1.89413 A28 1.91265 0.00069 0.00000 -0.00651 -0.00575 1.90691 A29 1.91150 -0.00101 0.00000 0.00894 0.00962 1.92112 A30 1.85807 0.00027 0.00000 -0.00687 -0.00719 1.85088 A31 1.90694 -0.00243 0.00000 -0.01269 -0.01288 1.89406 A32 2.35357 0.00013 0.00000 0.00104 0.00112 2.35469 A33 2.02229 0.00233 0.00000 0.01177 0.01187 2.03415 A34 1.67551 0.00144 0.00000 0.05166 0.05229 1.72780 A35 1.88626 -0.00168 0.00000 -0.00236 -0.00346 1.88281 A36 1.57177 0.00049 0.00000 0.00952 0.01026 1.58203 A37 1.86958 0.00115 0.00000 0.00141 0.00057 1.87015 A38 2.11726 -0.00096 0.00000 -0.01775 -0.01897 2.09829 A39 2.20000 -0.00034 0.00000 -0.01013 -0.00995 2.19005 A40 1.87002 -0.00245 0.00000 -0.01343 -0.01408 1.85593 A41 1.78452 0.00037 0.00000 -0.04920 -0.04892 1.73560 A42 1.52268 0.00156 0.00000 -0.00406 -0.00344 1.51924 A43 1.85860 0.00194 0.00000 0.01447 0.01353 1.87213 A44 2.21326 -0.00077 0.00000 -0.00322 -0.00358 2.20967 A45 2.09968 -0.00107 0.00000 0.02054 0.01965 2.11933 A46 1.91071 -0.00265 0.00000 -0.01542 -0.01691 1.89380 A47 2.35114 0.00029 0.00000 0.00196 -0.00048 2.35066 A48 2.02119 0.00235 0.00000 0.01152 0.00910 2.03028 A49 1.87607 0.00207 0.00000 0.01835 0.01827 1.89434 D1 0.57051 0.00100 0.00000 0.00736 0.00680 0.57731 D2 -2.76610 0.00173 0.00000 0.02875 0.02816 -2.73794 D3 -2.95566 -0.00035 0.00000 -0.01802 -0.01789 -2.97355 D4 -0.00908 0.00038 0.00000 0.00337 0.00347 -0.00561 D5 -1.23934 -0.00158 0.00000 0.02499 0.02553 -1.21381 D6 1.70724 -0.00085 0.00000 0.04638 0.04689 1.75413 D7 -0.64434 0.00062 0.00000 0.09962 0.09977 -0.54457 D8 -2.79672 -0.00071 0.00000 0.11976 0.12021 -2.67651 D9 1.47238 -0.00083 0.00000 0.12233 0.12245 1.59484 D10 2.86214 0.00177 0.00000 0.12482 0.12472 2.98686 D11 0.70975 0.00044 0.00000 0.14496 0.14516 0.85491 D12 -1.30433 0.00033 0.00000 0.14752 0.14741 -1.15692 D13 1.05576 0.00195 0.00000 0.11937 0.11915 1.17491 D14 -1.09662 0.00062 0.00000 0.13951 0.13959 -0.95703 D15 -3.11070 0.00050 0.00000 0.14208 0.14184 -2.96887 D16 3.02740 -0.00008 0.00000 -0.04359 -0.04390 2.98349 D17 1.10367 -0.00149 0.00000 -0.06453 -0.06438 1.03930 D18 -1.13506 -0.00089 0.00000 -0.05691 -0.05697 -1.19203 D19 0.93094 0.00073 0.00000 -0.05604 -0.05545 0.87549 D20 -0.99278 -0.00068 0.00000 -0.07698 -0.07592 -1.06871 D21 3.05167 -0.00008 0.00000 -0.06935 -0.06851 2.98315 D22 -1.13405 0.00046 0.00000 -0.04789 -0.04759 -1.18165 D23 -3.05778 -0.00095 0.00000 -0.06883 -0.06807 -3.12585 D24 0.98667 -0.00035 0.00000 -0.06120 -0.06066 0.92601 D25 0.07076 -0.00094 0.00000 -0.05408 -0.05418 0.01658 D26 3.03719 0.00018 0.00000 -0.02908 -0.02914 3.00805 D27 -2.87586 -0.00181 0.00000 -0.07606 -0.07605 -2.95191 D28 0.09057 -0.00070 0.00000 -0.05107 -0.05101 0.03955 D29 -0.62456 0.00037 0.00000 0.01248 0.01273 -0.61184 D30 2.91295 0.00131 0.00000 0.00691 0.00698 2.91993 D31 1.14734 0.00251 0.00000 0.03615 0.03598 1.18332 D32 2.69174 -0.00061 0.00000 -0.01244 -0.01224 2.67950 D33 -0.05393 0.00032 0.00000 -0.01802 -0.01799 -0.07191 D34 -1.81954 0.00153 0.00000 0.01122 0.01101 -1.80853 D35 0.50128 0.00009 0.00000 0.08425 0.08443 0.58571 D36 2.65663 0.00063 0.00000 0.07672 0.07660 2.73323 D37 -1.61431 0.00086 0.00000 0.09039 0.09064 -1.52367 D38 -3.02177 -0.00080 0.00000 0.09015 0.09028 -2.93149 D39 -0.86642 -0.00026 0.00000 0.08263 0.08244 -0.78397 D40 1.14584 -0.00003 0.00000 0.09629 0.09648 1.24232 D41 -1.23852 -0.00060 0.00000 0.08707 0.08756 -1.15096 D42 0.91683 -0.00007 0.00000 0.07954 0.07973 0.99656 D43 2.92908 0.00017 0.00000 0.09321 0.09377 3.02285 D44 -0.97226 0.00064 0.00000 -0.04456 -0.04451 -1.01676 D45 -2.92304 -0.00078 0.00000 -0.03516 -0.03523 -2.95827 D46 1.25827 -0.00006 0.00000 -0.05181 -0.05185 1.20642 D47 1.14462 -0.00035 0.00000 -0.05013 -0.05095 1.09367 D48 -0.80617 -0.00178 0.00000 -0.04073 -0.04167 -0.84784 D49 -2.90804 -0.00106 0.00000 -0.05737 -0.05829 -2.96633 D50 -3.08359 0.00040 0.00000 -0.04385 -0.04411 -3.12769 D51 1.24881 -0.00103 0.00000 -0.03445 -0.03483 1.21398 D52 -0.85306 -0.00031 0.00000 -0.05109 -0.05145 -0.90451 D53 0.11041 -0.00077 0.00000 -0.12744 -0.12687 -0.01646 D54 2.26643 0.00030 0.00000 -0.14988 -0.14981 2.11662 D55 -1.98453 0.00044 0.00000 -0.15677 -0.15630 -2.14083 D56 -2.04613 -0.00160 0.00000 -0.12648 -0.12592 -2.17205 D57 0.10988 -0.00054 0.00000 -0.14892 -0.14887 -0.03898 D58 2.14212 -0.00039 0.00000 -0.15581 -0.15536 1.98676 D59 2.21205 -0.00125 0.00000 -0.13771 -0.13755 2.07450 D60 -1.91512 -0.00019 0.00000 -0.16015 -0.16049 -2.07561 D61 0.11711 -0.00004 0.00000 -0.16704 -0.16698 -0.04987 D62 -1.94337 0.00143 0.00000 0.01264 0.01276 -1.93061 D63 -0.00558 0.00043 0.00000 0.02957 0.02922 0.02364 D64 2.70391 0.00010 0.00000 -0.02786 -0.02770 2.67620 D65 1.23052 0.00029 0.00000 0.00769 0.00798 1.23850 D66 -3.11489 -0.00071 0.00000 0.02462 0.02444 -3.09045 D67 -0.40540 -0.00104 0.00000 -0.03281 -0.03248 -0.43788 D68 -0.03953 0.00024 0.00000 0.02184 0.02250 -0.01703 D69 3.07662 0.00111 0.00000 0.02562 0.02616 3.10278 D70 -0.06566 0.00036 0.00000 0.04684 0.04676 -0.01890 D71 1.83382 0.00058 0.00000 -0.00804 -0.00840 1.82542 D72 -1.80526 0.00062 0.00000 0.06453 0.06414 -1.74112 D73 -1.85374 -0.00107 0.00000 -0.01073 -0.01090 -1.86463 D74 0.04575 -0.00085 0.00000 -0.06561 -0.06606 -0.02031 D75 2.68985 -0.00080 0.00000 0.00696 0.00648 2.69633 D76 1.74629 -0.00055 0.00000 0.05241 0.05250 1.79879 D77 -2.63741 -0.00033 0.00000 -0.00247 -0.00265 -2.64006 D78 0.00669 -0.00029 0.00000 0.07010 0.06988 0.07658 D79 1.88721 -0.00069 0.00000 0.05292 0.05199 1.93920 D80 -1.27425 -0.00104 0.00000 -0.07776 -0.07792 -1.35216 D81 -0.07211 0.00116 0.00000 0.08268 0.08263 0.01051 D82 3.04962 0.00082 0.00000 -0.04800 -0.04728 3.00234 D83 -2.75528 0.00110 0.00000 0.02385 0.02252 -2.73276 D84 0.36645 0.00076 0.00000 -0.10684 -0.10739 0.25906 D85 0.06852 -0.00089 0.00000 -0.06397 -0.06406 0.00446 D86 -3.05739 -0.00060 0.00000 0.03924 0.03891 -3.01848 Item Value Threshold Converged? Maximum Force 0.011662 0.000450 NO RMS Force 0.002601 0.000300 NO Maximum Displacement 0.226047 0.001800 NO RMS Displacement 0.057411 0.001200 NO Predicted change in Energy=-8.745153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.305718 -0.828268 0.981971 2 6 0 -3.039147 -0.851823 0.397130 3 6 0 -2.451059 0.338545 0.053125 4 6 0 -3.130204 1.505139 0.319270 5 6 0 -4.621101 1.538304 0.205595 6 6 0 -5.279205 0.224649 0.592273 7 1 0 -2.458508 -1.782959 0.364993 8 1 0 -4.740847 -1.743775 1.413675 9 1 0 -2.613018 2.474883 0.253032 10 1 0 -5.042232 2.368253 0.835589 11 1 0 -4.873834 1.781615 -0.864251 12 1 0 -5.995850 0.404277 1.442745 13 1 0 -5.899492 -0.160967 -0.259958 14 1 0 -1.409998 0.368691 -0.291863 15 6 0 -4.866195 0.340872 3.477261 16 6 0 -3.552502 0.031889 2.800435 17 6 0 -2.944548 1.277156 2.475685 18 6 0 -3.887504 2.364986 2.921414 19 8 0 -5.033681 1.755644 3.516174 20 1 0 -3.018069 -0.894728 3.031895 21 1 0 -1.875095 1.466873 2.346786 22 8 0 -3.818966 3.591726 2.999533 23 8 0 -5.756333 -0.332296 3.993313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395276 0.000000 3 C 2.379910 1.371555 0.000000 4 C 2.695514 2.360005 1.375868 0.000000 5 C 2.510555 2.872624 2.484301 1.495592 0.000000 6 C 1.485993 2.492936 2.881330 2.516424 1.519312 7 H 2.168935 1.097811 2.144318 3.356316 3.966485 8 H 1.101752 2.173643 3.380870 3.787788 3.499405 9 H 3.782511 3.356981 2.151774 1.101032 2.216264 10 H 3.283539 3.817524 3.383215 2.160417 1.123859 11 H 3.246965 3.448500 2.965445 2.125419 1.125897 12 H 2.141968 3.378342 3.808006 3.268948 2.169444 13 H 2.127862 3.015066 3.498461 3.283348 2.176820 14 H 3.382390 2.149068 1.097148 2.150374 3.453497 15 C 2.812027 3.774630 4.190179 3.787095 3.492522 16 C 2.148026 2.611581 2.975723 2.916330 3.185025 17 C 2.918352 2.976893 2.644489 2.176367 2.834138 18 C 3.759417 4.176072 3.794327 2.843236 2.932105 19 O 3.691709 4.528298 4.546517 3.729098 3.343261 20 H 2.421703 2.635199 3.273460 3.623572 4.059227 21 H 3.610862 3.245386 2.620256 2.384866 3.482865 22 O 4.883014 5.208238 4.597355 3.465839 3.558940 23 O 3.379120 4.537129 5.186516 4.875583 4.374323 6 7 8 9 10 6 C 0.000000 7 H 3.469651 0.000000 8 H 2.199824 2.512039 0.000000 9 H 3.505308 4.262115 4.865370 0.000000 10 H 2.170345 4.912194 4.163387 2.500364 0.000000 11 H 2.170237 4.477837 4.199406 2.615383 1.806090 12 H 1.126565 4.296317 2.487973 4.140818 2.266104 13 H 1.122388 3.855100 2.578524 4.244028 2.886533 14 H 3.971550 2.482022 4.297200 2.486003 4.296804 15 C 2.916718 4.471446 2.935959 4.475093 3.334620 16 C 2.809740 3.228293 2.547204 3.652412 3.396839 17 C 3.178936 3.749074 3.671591 2.546498 2.877618 18 C 3.455831 5.077673 4.459079 2.959164 2.384129 19 O 3.309596 5.392881 4.092943 4.126137 2.749709 20 H 3.509629 2.866082 2.511469 4.386391 4.423578 21 H 4.026090 3.850881 4.403577 2.438118 3.623114 22 O 4.389123 6.138312 5.642019 3.200767 2.770545 23 O 3.479212 5.113196 3.110951 5.634748 4.215937 11 12 13 14 15 11 H 0.000000 12 H 2.911736 0.000000 13 H 2.278326 1.796659 0.000000 14 H 3.784461 4.903078 4.520743 0.000000 15 C 4.574333 2.327960 3.909777 5.113939 0.000000 16 C 4.270525 2.819919 3.861549 3.777045 1.509752 17 C 3.889961 3.337563 4.275937 3.292336 2.360616 18 C 3.955304 3.236659 4.533173 4.521988 2.315996 19 O 4.383418 2.655385 4.322291 5.436531 1.425182 20 H 5.078054 3.616627 4.435910 3.902498 2.267295 21 H 4.404799 4.350519 5.063670 2.895651 3.390063 22 O 4.395233 4.162000 5.388467 5.198496 3.448617 23 O 5.370601 2.665578 4.259127 6.143675 1.229557 16 17 18 19 20 16 C 0.000000 17 C 1.423292 0.000000 18 C 2.360128 1.507055 0.000000 19 O 2.382751 2.382445 1.427851 0.000000 20 H 1.094446 2.243180 3.375479 3.364771 0.000000 21 H 2.253591 1.093772 2.277409 3.380461 2.711628 22 O 3.575343 2.529082 1.231134 2.261338 4.557494 23 O 2.532283 3.577662 3.452075 2.260394 2.956136 21 22 23 21 H 0.000000 22 O 2.952915 0.000000 23 O 4.583892 4.487643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365160 -1.348799 0.127908 2 6 0 -2.303938 -0.682018 -0.660060 3 6 0 -2.322821 0.689291 -0.642185 4 6 0 -1.400006 1.346469 0.138548 5 6 0 -0.975860 0.753220 1.444285 6 6 0 -0.945921 -0.765718 1.428843 7 1 0 -2.900097 -1.231787 -1.400018 8 1 0 -1.214155 -2.434942 0.021375 9 1 0 -1.246112 2.430323 0.020868 10 1 0 0.034791 1.145065 1.741107 11 1 0 -1.703915 1.104180 2.228127 12 1 0 0.093981 -1.119418 1.679139 13 1 0 -1.614103 -1.172368 2.233780 14 1 0 -2.959142 1.248787 -1.339174 15 6 0 1.416600 -1.157201 -0.236233 16 6 0 0.269698 -0.696737 -1.103379 17 6 0 0.282325 0.726475 -1.095123 18 6 0 1.416529 1.158538 -0.201749 19 8 0 2.070550 -0.008639 0.296962 20 1 0 -0.084444 -1.324098 -1.927280 21 1 0 -0.116055 1.386757 -1.870789 22 8 0 1.948559 2.237103 0.061564 23 8 0 1.890962 -2.250167 0.067440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2124555 0.8759188 0.6683317 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6944208135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.006368 -0.001307 -0.014696 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.454585628906E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515417 -0.002442054 0.003438851 2 6 -0.009572439 -0.027163011 0.004626658 3 6 0.021526398 0.005031899 -0.011741827 4 6 -0.015275744 0.023340684 0.004797905 5 6 0.003420459 0.001650800 -0.000485661 6 6 -0.003008156 0.002060352 0.003549640 7 1 0.000204527 -0.002958047 -0.000520858 8 1 0.000231177 -0.000694937 0.000336797 9 1 -0.001027930 0.002045019 -0.001278124 10 1 0.000294588 0.000831663 -0.001100302 11 1 0.000358069 0.000265073 0.000414107 12 1 -0.001600258 -0.000350890 -0.001705064 13 1 0.000374773 -0.000554180 -0.001897062 14 1 0.003830745 -0.000165092 -0.000181687 15 6 0.004167351 0.006037102 0.002072627 16 6 -0.008826603 0.016337405 0.004700397 17 6 -0.021085038 -0.001284475 -0.000380924 18 6 0.004958475 -0.003169061 0.016805533 19 8 0.012684795 -0.007840977 -0.009444002 20 1 -0.001022784 0.001701009 0.000532867 21 1 -0.002052407 0.000241871 0.004327288 22 8 -0.005153297 -0.027530168 -0.005976019 23 8 0.017088716 0.014610014 -0.010891139 ------------------------------------------------------------------- Cartesian Forces: Max 0.027530168 RMS 0.008807148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028097994 RMS 0.005686269 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10654 -0.00752 0.00157 0.00783 0.01024 Eigenvalues --- 0.01427 0.01743 0.02041 0.02185 0.02752 Eigenvalues --- 0.03178 0.03361 0.03422 0.03584 0.03796 Eigenvalues --- 0.04657 0.04906 0.05070 0.05511 0.06949 Eigenvalues --- 0.07266 0.07498 0.07715 0.07827 0.08444 Eigenvalues --- 0.08500 0.09047 0.09525 0.10297 0.10583 Eigenvalues --- 0.11879 0.13186 0.13550 0.14768 0.15784 Eigenvalues --- 0.16064 0.20187 0.22206 0.24364 0.24871 Eigenvalues --- 0.25832 0.26794 0.27980 0.30191 0.30773 Eigenvalues --- 0.33603 0.36299 0.36991 0.37221 0.37228 Eigenvalues --- 0.37230 0.37233 0.37236 0.37250 0.37260 Eigenvalues --- 0.37324 0.37457 0.37705 0.42529 0.46909 Eigenvalues --- 0.58542 0.80296 0.904771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 D83 1 0.59899 0.55735 0.17642 -0.16006 -0.14580 R20 R1 D84 R5 D2 1 -0.14471 -0.13466 -0.13343 0.11842 -0.11478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14613 -0.13466 0.00185 -0.10654 2 R2 -0.05208 -0.03801 -0.00550 -0.00752 3 R3 0.00010 -0.00354 0.00092 0.00157 4 R4 -0.39720 0.55735 0.00011 0.00783 5 R5 -0.08763 0.11842 0.00050 0.01024 6 R6 0.00008 -0.00163 0.00025 0.01427 7 R7 0.05622 -0.16006 0.00040 0.01743 8 R8 0.00008 -0.00169 0.00210 0.02041 9 R9 0.05176 -0.03510 -0.00088 0.02185 10 R10 0.00009 -0.00377 -0.00094 0.02752 11 R11 -0.43106 0.59899 0.00582 0.03178 12 R12 0.00782 -0.01537 0.00127 0.03361 13 R13 0.00016 0.00016 0.00062 0.03422 14 R14 0.00017 0.00205 0.00177 0.03584 15 R15 0.00017 0.00451 0.00383 0.03796 16 R16 0.00016 0.00268 0.00086 0.04657 17 R17 0.00626 -0.01404 -0.00082 0.04906 18 R18 0.01868 -0.01318 -0.00106 0.05070 19 R19 -0.00009 0.00154 0.00061 0.05511 20 R20 0.10451 -0.14471 -0.00295 0.06949 21 R21 0.00007 -0.00609 -0.00347 0.07266 22 R22 -0.01606 -0.00676 0.00002 0.07498 23 R23 0.00007 -0.01304 0.00203 0.07715 24 R24 -0.00042 -0.00831 0.00187 0.07827 25 R25 -0.00008 0.00194 0.00008 0.08444 26 A1 -0.00522 0.02797 0.00013 0.08500 27 A2 -0.02357 -0.00764 -0.00113 0.09047 28 A3 0.00853 -0.03784 -0.00449 0.09525 29 A4 0.03135 0.01422 -0.00029 0.10297 30 A5 -0.01927 -0.01769 -0.00102 0.10583 31 A6 0.00202 -0.03202 0.00018 0.11879 32 A7 0.04170 0.01171 0.00591 0.13186 33 A8 -0.02292 0.00340 0.00204 0.13550 34 A9 -0.01899 -0.01876 0.00111 0.14768 35 A10 -0.04137 0.00258 0.00076 0.15784 36 A11 0.01832 -0.02614 -0.00026 0.16064 37 A12 0.02228 0.02121 0.00409 0.20187 38 A13 0.00607 0.03000 -0.00055 0.22206 39 A14 0.02383 0.01627 -0.00063 0.24364 40 A15 -0.02329 -0.02398 -0.00053 0.24871 41 A16 -0.02677 -0.00868 -0.00566 0.25832 42 A17 -0.00336 -0.03551 -0.00148 0.26794 43 A18 0.02027 -0.03934 0.00007 0.27980 44 A19 0.03894 0.02015 -0.00126 0.30191 45 A20 -0.01791 -0.00730 -0.01295 0.30773 46 A21 -0.00513 -0.01306 0.00652 0.33603 47 A22 -0.01130 0.00652 0.00491 0.36299 48 A23 -0.01147 -0.01215 -0.00974 0.36991 49 A24 0.00524 0.00453 0.00097 0.37221 50 A25 -0.03868 0.00104 0.00010 0.37228 51 A26 0.01505 0.00803 0.00043 0.37230 52 A27 0.00834 -0.00659 -0.00012 0.37233 53 A28 0.00903 0.00825 -0.00090 0.37236 54 A29 0.01365 -0.00610 0.00026 0.37250 55 A30 -0.00521 -0.00507 -0.00021 0.37260 56 A31 0.01128 -0.00300 -0.00109 0.37324 57 A32 -0.00597 0.00097 0.00050 0.37457 58 A33 -0.00516 0.00162 -0.00274 0.37705 59 A34 0.06013 -0.06189 -0.03219 0.42529 60 A35 0.02659 -0.01303 -0.04108 0.46909 61 A36 -0.05954 -0.01679 0.00702 0.58542 62 A37 -0.03937 0.02203 -0.00458 0.80296 63 A38 0.00986 0.00910 -0.04238 0.90477 64 A39 0.02143 0.01488 0.000001000.00000 65 A40 0.01260 -0.03459 0.000001000.00000 66 A41 -0.04661 -0.00237 0.000001000.00000 67 A42 0.04529 -0.09285 0.000001000.00000 68 A43 0.01902 0.01115 0.000001000.00000 69 A44 -0.02566 0.03181 0.000001000.00000 70 A45 -0.00193 0.01652 0.000001000.00000 71 A46 -0.01059 -0.00114 0.000001000.00000 72 A47 0.00569 0.01254 0.000001000.00000 73 A48 0.00691 -0.00986 0.000001000.00000 74 A49 0.02053 -0.02797 0.000001000.00000 75 D1 0.07754 -0.08916 0.000001000.00000 76 D2 0.07441 -0.11478 0.000001000.00000 77 D3 0.09194 0.01100 0.000001000.00000 78 D4 0.08881 -0.01462 0.000001000.00000 79 D5 0.09580 -0.05081 0.000001000.00000 80 D6 0.09268 -0.07643 0.000001000.00000 81 D7 0.00273 0.08579 0.000001000.00000 82 D8 0.00667 0.06859 0.000001000.00000 83 D9 0.00022 0.07391 0.000001000.00000 84 D10 0.00099 -0.00442 0.000001000.00000 85 D11 0.00493 -0.02162 0.000001000.00000 86 D12 -0.00152 -0.01630 0.000001000.00000 87 D13 -0.00019 0.03763 0.000001000.00000 88 D14 0.00375 0.02044 0.000001000.00000 89 D15 -0.00270 0.02575 0.000001000.00000 90 D16 -0.11869 0.02377 0.000001000.00000 91 D17 -0.10815 0.02887 0.000001000.00000 92 D18 -0.11357 0.02320 0.000001000.00000 93 D19 -0.11232 0.00625 0.000001000.00000 94 D20 -0.10178 0.01134 0.000001000.00000 95 D21 -0.10720 0.00567 0.000001000.00000 96 D22 -0.14080 0.00437 0.000001000.00000 97 D23 -0.13026 0.00946 0.000001000.00000 98 D24 -0.13568 0.00379 0.000001000.00000 99 D25 -0.09275 0.00247 0.000001000.00000 100 D26 -0.09673 -0.01331 0.000001000.00000 101 D27 -0.08921 0.02576 0.000001000.00000 102 D28 -0.09319 0.00997 0.000001000.00000 103 D29 0.07880 0.08800 0.000001000.00000 104 D30 0.07555 -0.01985 0.000001000.00000 105 D31 0.06207 0.03792 0.000001000.00000 106 D32 0.08310 0.10796 0.000001000.00000 107 D33 0.07985 0.00011 0.000001000.00000 108 D34 0.06638 0.05788 0.000001000.00000 109 D35 0.00325 -0.07926 0.000001000.00000 110 D36 0.00309 -0.06173 0.000001000.00000 111 D37 -0.00311 -0.06761 0.000001000.00000 112 D38 0.01707 0.02958 0.000001000.00000 113 D39 0.01692 0.04711 0.000001000.00000 114 D40 0.01071 0.04123 0.000001000.00000 115 D41 0.03121 -0.03726 0.000001000.00000 116 D42 0.03105 -0.01973 0.000001000.00000 117 D43 0.02485 -0.02562 0.000001000.00000 118 D44 -0.10505 0.00797 0.000001000.00000 119 D45 -0.11165 0.00692 0.000001000.00000 120 D46 -0.11518 0.00542 0.000001000.00000 121 D47 -0.10471 0.02730 0.000001000.00000 122 D48 -0.11131 0.02624 0.000001000.00000 123 D49 -0.11483 0.02474 0.000001000.00000 124 D50 -0.12816 0.00091 0.000001000.00000 125 D51 -0.13476 -0.00014 0.000001000.00000 126 D52 -0.13828 -0.00164 0.000001000.00000 127 D53 -0.01486 -0.00023 0.000001000.00000 128 D54 -0.01540 0.01682 0.000001000.00000 129 D55 -0.00872 0.01202 0.000001000.00000 130 D56 -0.01073 -0.00989 0.000001000.00000 131 D57 -0.01127 0.00716 0.000001000.00000 132 D58 -0.00459 0.00235 0.000001000.00000 133 D59 -0.00402 -0.01212 0.000001000.00000 134 D60 -0.00455 0.00494 0.000001000.00000 135 D61 0.00212 0.00013 0.000001000.00000 136 D62 -0.09311 -0.01259 0.000001000.00000 137 D63 -0.05197 -0.04481 0.000001000.00000 138 D64 -0.06138 0.04248 0.000001000.00000 139 D65 -0.10086 0.00742 0.000001000.00000 140 D66 -0.05972 -0.02480 0.000001000.00000 141 D67 -0.06913 0.06249 0.000001000.00000 142 D68 0.11640 0.04433 0.000001000.00000 143 D69 0.12246 0.02849 0.000001000.00000 144 D70 0.07113 -0.02574 0.000001000.00000 145 D71 0.03157 -0.03804 0.000001000.00000 146 D72 0.01222 0.11051 0.000001000.00000 147 D73 0.00895 0.04017 0.000001000.00000 148 D74 -0.03061 0.02787 0.000001000.00000 149 D75 -0.04996 0.17642 0.000001000.00000 150 D76 0.02459 -0.05110 0.000001000.00000 151 D77 -0.01497 -0.06340 0.000001000.00000 152 D78 -0.03432 0.08515 0.000001000.00000 153 D79 0.10399 -0.03724 0.000001000.00000 154 D80 0.12199 -0.02487 0.000001000.00000 155 D81 0.10306 -0.00197 0.000001000.00000 156 D82 0.12106 0.01040 0.000001000.00000 157 D83 0.12857 -0.14580 0.000001000.00000 158 D84 0.14657 -0.13343 0.000001000.00000 159 D85 -0.13594 -0.02649 0.000001000.00000 160 D86 -0.15042 -0.03832 0.000001000.00000 RFO step: Lambda0=3.221491621D-05 Lambda=-1.52033032D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06054877 RMS(Int)= 0.00256301 Iteration 2 RMS(Cart)= 0.00289805 RMS(Int)= 0.00075104 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00075103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63669 0.00238 0.00000 0.00194 0.00210 2.63879 R2 2.80812 0.00645 0.00000 0.01494 0.01563 2.82375 R3 2.08201 0.00062 0.00000 0.00151 0.00151 2.08352 R4 4.05918 0.00278 0.00000 -0.02192 -0.02204 4.03714 R5 2.59186 0.02454 0.00000 0.07762 0.07746 2.66932 R6 2.07456 0.00263 0.00000 0.00577 0.00577 2.08033 R7 2.60001 0.02205 0.00000 0.08803 0.08771 2.68772 R8 2.07331 0.00369 0.00000 0.01138 0.01138 2.08469 R9 2.82626 -0.00273 0.00000 -0.01758 -0.01775 2.80851 R10 2.08065 0.00140 0.00000 0.00475 0.00475 2.08539 R11 4.11274 0.00272 0.00000 0.07108 0.07093 4.18367 R12 2.87108 0.00509 0.00000 0.00494 0.00553 2.87661 R13 2.12379 -0.00011 0.00000 -0.00475 -0.00475 2.11904 R14 2.12764 -0.00042 0.00000 -0.00276 -0.00276 2.12488 R15 2.12890 -0.00033 0.00000 0.00247 0.00247 2.13137 R16 2.12101 0.00142 0.00000 -0.00356 -0.00356 2.11744 R17 2.85302 -0.02035 0.00000 -0.06720 -0.06730 2.78572 R18 2.69320 -0.02135 0.00000 -0.05753 -0.05799 2.63521 R19 2.32353 -0.02494 0.00000 -0.03618 -0.03618 2.28735 R20 2.68963 -0.01314 0.00000 -0.03196 -0.03197 2.65766 R21 2.06820 -0.00183 0.00000 -0.00191 -0.00191 2.06630 R22 2.84792 -0.02114 0.00000 -0.07706 -0.07672 2.77120 R23 2.06693 -0.00247 0.00000 -0.00836 -0.00836 2.05856 R24 2.69825 -0.02223 0.00000 -0.06120 -0.06142 2.63683 R25 2.32651 -0.02810 0.00000 -0.04167 -0.04167 2.28483 A1 2.09061 0.00274 0.00000 0.01826 0.01744 2.10805 A2 2.10450 -0.00335 0.00000 -0.02296 -0.02373 2.08077 A3 1.61411 0.00123 0.00000 0.03478 0.03536 1.64947 A4 2.01840 0.00053 0.00000 -0.00800 -0.00693 2.01147 A5 1.73959 -0.00357 0.00000 -0.03170 -0.03220 1.70739 A6 1.71077 0.00240 0.00000 0.02797 0.02826 1.73903 A7 2.07111 -0.00349 0.00000 -0.01561 -0.01617 2.05495 A8 2.10216 0.00057 0.00000 0.00086 0.00118 2.10333 A9 2.09671 0.00278 0.00000 0.01603 0.01627 2.11298 A10 2.06658 -0.00504 0.00000 -0.01583 -0.01687 2.04971 A11 2.10548 0.00202 0.00000 0.00085 0.00140 2.10688 A12 2.10123 0.00285 0.00000 0.01569 0.01616 2.11738 A13 2.08997 0.00108 0.00000 -0.02070 -0.02111 2.06885 A14 2.09820 -0.00033 0.00000 0.01731 0.01722 2.11542 A15 1.63157 -0.00199 0.00000 -0.03960 -0.03827 1.59330 A16 2.03102 -0.00071 0.00000 -0.00343 -0.00291 2.02811 A17 1.73419 -0.00116 0.00000 0.04939 0.04750 1.78169 A18 1.68283 0.00312 0.00000 0.01012 0.01032 1.69315 A19 1.97499 0.00130 0.00000 0.00466 0.00066 1.97566 A20 1.92550 -0.00061 0.00000 0.01496 0.01579 1.94129 A21 1.87631 -0.00073 0.00000 -0.02168 -0.02016 1.85615 A22 1.91085 -0.00110 0.00000 0.00312 0.00458 1.91543 A23 1.90864 0.00127 0.00000 0.00002 0.00067 1.90931 A24 1.86393 -0.00018 0.00000 -0.00198 -0.00249 1.86144 A25 1.97755 0.00253 0.00000 0.01072 0.00759 1.98514 A26 1.90894 0.00054 0.00000 0.00965 0.01089 1.91983 A27 1.89413 -0.00169 0.00000 -0.00938 -0.00875 1.88538 A28 1.90691 -0.00247 0.00000 -0.00031 0.00036 1.90726 A29 1.92112 0.00080 0.00000 -0.00474 -0.00367 1.91745 A30 1.85088 0.00015 0.00000 -0.00706 -0.00751 1.84338 A31 1.89406 0.00518 0.00000 0.01844 0.01812 1.91218 A32 2.35469 -0.00117 0.00000 -0.00860 -0.00870 2.34599 A33 2.03415 -0.00400 0.00000 -0.00906 -0.00918 2.02497 A34 1.72780 0.00041 0.00000 0.03500 0.03555 1.76334 A35 1.88281 0.00318 0.00000 0.00671 0.00582 1.88862 A36 1.58203 -0.00212 0.00000 0.00783 0.00841 1.59044 A37 1.87015 -0.00368 0.00000 -0.01623 -0.01682 1.85333 A38 2.09829 0.00064 0.00000 -0.01264 -0.01341 2.08487 A39 2.19005 0.00245 0.00000 0.00370 0.00381 2.19386 A40 1.85593 0.00400 0.00000 0.01039 0.00916 1.86509 A41 1.73560 -0.00088 0.00000 -0.00464 -0.00421 1.73139 A42 1.51924 -0.00043 0.00000 0.00622 0.00675 1.52600 A43 1.87213 -0.00234 0.00000 -0.00107 -0.00117 1.87096 A44 2.20967 0.00146 0.00000 0.00263 0.00311 2.21278 A45 2.11933 -0.00023 0.00000 -0.00731 -0.00772 2.11161 A46 1.89380 0.00495 0.00000 0.01482 0.01364 1.90744 A47 2.35066 -0.00008 0.00000 0.00773 0.00582 2.35648 A48 2.03028 -0.00447 0.00000 -0.00959 -0.01149 2.01879 A49 1.89434 -0.00412 0.00000 -0.01644 -0.01671 1.87763 D1 0.57731 0.00009 0.00000 0.01593 0.01584 0.59315 D2 -2.73794 -0.00056 0.00000 0.02589 0.02595 -2.71199 D3 -2.97355 0.00000 0.00000 -0.02141 -0.02114 -2.99469 D4 -0.00561 -0.00065 0.00000 -0.01145 -0.01104 -0.01665 D5 -1.21381 0.00304 0.00000 0.02898 0.02873 -1.18508 D6 1.75413 0.00239 0.00000 0.03894 0.03883 1.79296 D7 -0.54457 -0.00305 0.00000 0.07777 0.07767 -0.46690 D8 -2.67651 -0.00200 0.00000 0.06377 0.06377 -2.61274 D9 1.59484 -0.00155 0.00000 0.07211 0.07170 1.66654 D10 2.98686 -0.00204 0.00000 0.11713 0.11738 3.10423 D11 0.85491 -0.00099 0.00000 0.10313 0.10348 0.95839 D12 -1.15692 -0.00054 0.00000 0.11147 0.11141 -1.04551 D13 1.17491 -0.00304 0.00000 0.10439 0.10410 1.27901 D14 -0.95703 -0.00200 0.00000 0.09038 0.09020 -0.86683 D15 -2.96887 -0.00154 0.00000 0.09873 0.09813 -2.87074 D16 2.98349 0.00235 0.00000 -0.02038 -0.02075 2.96275 D17 1.03930 0.00525 0.00000 -0.01895 -0.01900 1.02030 D18 -1.19203 0.00264 0.00000 -0.02799 -0.02833 -1.22036 D19 0.87549 -0.00019 0.00000 -0.04208 -0.04100 0.83450 D20 -1.06871 0.00271 0.00000 -0.04065 -0.03925 -1.10795 D21 2.98315 0.00010 0.00000 -0.04970 -0.04858 2.93458 D22 -1.18165 -0.00050 0.00000 -0.03329 -0.03273 -1.21438 D23 -3.12585 0.00240 0.00000 -0.03186 -0.03098 3.12636 D24 0.92601 -0.00021 0.00000 -0.04091 -0.04031 0.88570 D25 0.01658 -0.00052 0.00000 -0.05485 -0.05437 -0.03779 D26 3.00805 -0.00149 0.00000 -0.04813 -0.04780 2.96025 D27 -2.95191 0.00035 0.00000 -0.06324 -0.06297 -3.01488 D28 0.03955 -0.00062 0.00000 -0.05652 -0.05639 -0.01684 D29 -0.61184 -0.00027 0.00000 -0.00846 -0.00787 -0.61971 D30 2.91993 -0.00021 0.00000 0.01224 0.01224 2.93217 D31 1.18332 -0.00261 0.00000 0.02145 0.02105 1.20437 D32 2.67950 0.00077 0.00000 -0.01385 -0.01315 2.66635 D33 -0.07191 0.00083 0.00000 0.00685 0.00696 -0.06496 D34 -1.80853 -0.00157 0.00000 0.01606 0.01578 -1.79275 D35 0.58571 0.00128 0.00000 0.11631 0.11546 0.70117 D36 2.73323 0.00033 0.00000 0.13496 0.13406 2.86729 D37 -1.52367 -0.00062 0.00000 0.12827 0.12787 -1.39580 D38 -2.93149 0.00129 0.00000 0.10110 0.10102 -2.83047 D39 -0.78397 0.00034 0.00000 0.11975 0.11962 -0.66435 D40 1.24232 -0.00061 0.00000 0.11306 0.11342 1.35574 D41 -1.15096 0.00405 0.00000 0.13856 0.13824 -1.01272 D42 0.99656 0.00310 0.00000 0.15721 0.15684 1.15340 D43 3.02285 0.00215 0.00000 0.15052 0.15065 -3.10969 D44 -1.01676 -0.00242 0.00000 -0.05082 -0.05119 -1.06796 D45 -2.95827 -0.00072 0.00000 -0.05094 -0.05098 -3.00926 D46 1.20642 -0.00038 0.00000 -0.04435 -0.04407 1.16235 D47 1.09367 -0.00196 0.00000 -0.07277 -0.07473 1.01893 D48 -0.84784 -0.00027 0.00000 -0.07288 -0.07452 -0.92237 D49 -2.96633 0.00007 0.00000 -0.06630 -0.06761 -3.03395 D50 -3.12769 -0.00218 0.00000 -0.06316 -0.06366 3.09183 D51 1.21398 -0.00048 0.00000 -0.06328 -0.06345 1.15054 D52 -0.90451 -0.00014 0.00000 -0.05669 -0.05654 -0.96104 D53 -0.01646 -0.00067 0.00000 -0.14686 -0.14748 -0.16394 D54 2.11662 -0.00004 0.00000 -0.12734 -0.12785 1.98877 D55 -2.14083 -0.00083 0.00000 -0.13873 -0.13875 -2.27958 D56 -2.17205 0.00002 0.00000 -0.17189 -0.17205 -2.34411 D57 -0.03898 0.00064 0.00000 -0.15237 -0.15242 -0.19140 D58 1.98676 -0.00014 0.00000 -0.16376 -0.16332 1.82344 D59 2.07450 0.00013 0.00000 -0.17129 -0.17206 1.90244 D60 -2.07561 0.00076 0.00000 -0.15177 -0.15243 -2.22803 D61 -0.04987 -0.00003 0.00000 -0.16316 -0.16333 -0.21319 D62 -1.93061 -0.00192 0.00000 0.01131 0.01239 -1.91822 D63 0.02364 0.00062 0.00000 0.02770 0.02754 0.05118 D64 2.67620 0.00018 0.00000 -0.01621 -0.01551 2.66069 D65 1.23850 -0.00242 0.00000 -0.02645 -0.02564 1.21285 D66 -3.09045 0.00012 0.00000 -0.01006 -0.01049 -3.10093 D67 -0.43788 -0.00031 0.00000 -0.05398 -0.05355 -0.49143 D68 -0.01703 -0.00201 0.00000 -0.06005 -0.05936 -0.07639 D69 3.10278 -0.00160 0.00000 -0.03024 -0.02922 3.07356 D70 -0.01890 0.00151 0.00000 0.05079 0.05072 0.03182 D71 1.82542 0.00123 0.00000 0.04939 0.04926 1.87468 D72 -1.74112 -0.00172 0.00000 0.03327 0.03317 -1.70795 D73 -1.86463 0.00129 0.00000 0.01537 0.01544 -1.84920 D74 -0.02031 0.00101 0.00000 0.01397 0.01397 -0.00633 D75 2.69633 -0.00194 0.00000 -0.00214 -0.00212 2.69422 D76 1.79879 0.00254 0.00000 0.06857 0.06877 1.86756 D77 -2.64006 0.00227 0.00000 0.06717 0.06730 -2.57276 D78 0.07658 -0.00068 0.00000 0.05106 0.05121 0.12779 D79 1.93920 0.00114 0.00000 -0.04164 -0.04289 1.89631 D80 -1.35216 0.00443 0.00000 0.07195 0.07124 -1.28093 D81 0.01051 -0.00218 0.00000 -0.05080 -0.05084 -0.04033 D82 3.00234 0.00111 0.00000 0.06279 0.06328 3.06562 D83 -2.73276 0.00005 0.00000 -0.03852 -0.03894 -2.77171 D84 0.25906 0.00333 0.00000 0.07507 0.07519 0.33424 D85 0.00446 0.00254 0.00000 0.06838 0.06769 0.07215 D86 -3.01848 -0.00031 0.00000 -0.02282 -0.02301 -3.04149 Item Value Threshold Converged? Maximum Force 0.028098 0.000450 NO RMS Force 0.005686 0.000300 NO Maximum Displacement 0.351537 0.001800 NO RMS Displacement 0.060356 0.001200 NO Predicted change in Energy=-1.230618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289527 -0.826117 0.982390 2 6 0 -3.030528 -0.860137 0.379347 3 6 0 -2.423247 0.373315 0.055180 4 6 0 -3.161852 1.558446 0.325024 5 6 0 -4.636957 1.532009 0.145714 6 6 0 -5.276953 0.239127 0.631583 7 1 0 -2.470663 -1.805262 0.307270 8 1 0 -4.724919 -1.760963 1.372414 9 1 0 -2.683662 2.552126 0.283279 10 1 0 -5.122967 2.407992 0.649564 11 1 0 -4.823954 1.649906 -0.956779 12 1 0 -5.936773 0.460830 1.519042 13 1 0 -5.960005 -0.167708 -0.158004 14 1 0 -1.367661 0.415388 -0.262551 15 6 0 -4.848683 0.364702 3.474725 16 6 0 -3.578395 0.026131 2.807771 17 6 0 -2.954702 1.250380 2.507580 18 6 0 -3.843135 2.317007 2.980320 19 8 0 -5.004272 1.750114 3.507001 20 1 0 -3.065956 -0.904183 3.067629 21 1 0 -1.886834 1.424730 2.381348 22 8 0 -3.776199 3.522843 3.038267 23 8 0 -5.745262 -0.281990 3.967707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396387 0.000000 3 C 2.404445 1.412543 0.000000 4 C 2.718441 2.422755 1.422283 0.000000 5 C 2.526162 2.890945 2.500256 1.486199 0.000000 6 C 1.494263 2.513649 2.914427 2.511620 1.522238 7 H 2.173195 1.100866 2.193626 3.434034 3.981998 8 H 1.102551 2.160701 3.404106 3.815583 3.515137 9 H 3.805271 3.431192 2.206141 1.103543 2.207923 10 H 3.356317 3.889985 3.432446 2.161718 1.121346 11 H 3.190091 3.361834 2.901231 2.100945 1.124437 12 H 2.158159 3.389708 3.807284 3.214129 2.173241 13 H 2.127087 3.057784 3.584245 3.323039 2.175256 14 H 3.410060 2.191830 1.103170 2.207022 3.478767 15 C 2.818233 3.793057 4.192386 3.767099 3.534084 16 C 2.136364 2.642512 3.005272 2.947122 3.236475 17 C 2.901690 2.998234 2.658186 2.213903 2.913368 18 C 3.751029 4.185646 3.788200 2.844320 3.046534 19 O 3.677157 4.526731 4.524636 3.681878 3.388324 20 H 2.418975 2.688875 3.334654 3.687223 4.115904 21 H 3.577195 3.246022 2.608499 2.423225 3.545807 22 O 4.837726 5.180385 4.544096 3.405579 3.615410 23 O 3.365614 4.536558 5.174270 4.830150 4.373392 6 7 8 9 10 6 C 0.000000 7 H 3.487115 0.000000 8 H 2.203164 2.493624 0.000000 9 H 3.492340 4.362656 4.894453 0.000000 10 H 2.174399 4.990330 4.249840 2.470860 0.000000 11 H 2.172188 4.367377 4.131461 2.632982 1.801233 12 H 1.127873 4.314798 2.535045 4.059971 2.282480 13 H 1.120502 3.882470 2.531023 4.280964 2.826134 14 H 4.014113 2.544129 4.322128 2.568158 4.347959 15 C 2.877957 4.516247 2.992236 4.433674 3.497399 16 C 2.768801 3.291440 2.562903 3.681611 3.566066 17 C 3.151959 3.796394 3.672935 2.591433 3.081179 18 C 3.448185 5.101174 4.471324 2.945113 2.660577 19 O 3.259672 5.412776 4.118514 4.052264 2.934594 20 H 3.482812 2.964101 2.521901 4.454753 4.587901 21 H 3.995026 3.882718 4.384211 2.511544 3.799794 22 O 4.339030 6.127926 5.620831 3.118636 2.960165 23 O 3.408899 5.142193 3.156582 5.566023 4.316634 11 12 13 14 15 11 H 0.000000 12 H 2.963437 0.000000 13 H 2.287438 1.791112 0.000000 14 H 3.735231 4.904378 4.630395 0.000000 15 C 4.614172 2.240061 3.836041 5.107574 0.000000 16 C 4.284846 2.722450 3.808604 3.803385 1.474140 17 C 3.956705 3.239343 4.260066 3.299930 2.303683 18 C 4.111907 3.156588 4.528137 4.501148 2.251013 19 O 4.468545 2.546329 4.245436 5.405178 1.394495 20 H 5.080333 3.535954 4.395751 3.964286 2.225739 21 H 4.452019 4.251432 5.057162 2.877241 3.330417 22 O 4.534984 4.043767 5.348395 5.133491 3.363714 23 O 5.369505 2.566012 4.132876 6.127381 1.210411 16 17 18 19 20 16 C 0.000000 17 C 1.406375 0.000000 18 C 2.312568 1.466454 0.000000 19 O 2.343963 2.334376 1.395350 0.000000 20 H 1.093437 2.228939 3.314769 3.315933 0.000000 21 H 2.235909 1.089346 2.232047 3.330373 2.699100 22 O 3.509879 2.473980 1.209082 2.206909 4.483734 23 O 2.477035 3.502477 3.368650 2.211506 2.894123 21 22 23 21 H 0.000000 22 O 2.898848 0.000000 23 O 4.507426 4.383813 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359012 -1.356609 0.084389 2 6 0 -2.308535 -0.697072 -0.698755 3 6 0 -2.313313 0.715277 -0.675844 4 6 0 -1.379309 1.360026 0.181374 5 6 0 -1.055232 0.723782 1.484813 6 6 0 -0.923278 -0.790162 1.396676 7 1 0 -2.920481 -1.255518 -1.423714 8 1 0 -1.239336 -2.447672 -0.019904 9 1 0 -1.190558 2.444856 0.108398 10 1 0 -0.122587 1.160141 1.928864 11 1 0 -1.897248 0.985219 2.182680 12 1 0 0.145034 -1.083754 1.607887 13 1 0 -1.533809 -1.273074 2.202635 14 1 0 -2.920412 1.288469 -1.396862 15 6 0 1.431654 -1.114631 -0.225562 16 6 0 0.305932 -0.700942 -1.082708 17 6 0 0.312815 0.705409 -1.087310 18 6 0 1.425491 1.136355 -0.234827 19 8 0 2.045148 0.014270 0.316492 20 1 0 0.001256 -1.340238 -1.915821 21 1 0 -0.082440 1.357097 -1.865610 22 8 0 1.918136 2.201903 0.054629 23 8 0 1.903879 -2.181690 0.096126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314347 0.8751451 0.6762398 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9910005207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002639 0.005522 -0.003608 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.449290780020E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308478 0.001589982 -0.002358208 2 6 0.006253185 0.019987889 -0.003726308 3 6 -0.020484637 0.007573403 0.008331664 4 6 0.017806683 -0.025096458 -0.002630111 5 6 0.000925967 -0.003398383 0.001779992 6 6 0.001403256 0.000018286 0.002507577 7 1 0.000203157 0.002439429 -0.000138536 8 1 -0.000372624 0.000458675 0.002064964 9 1 0.000527695 -0.003098003 -0.000397374 10 1 0.000995569 0.000799319 0.001730991 11 1 -0.001390773 0.000369606 -0.001496727 12 1 -0.000915893 -0.001013029 -0.003453356 13 1 -0.000461293 -0.000650365 -0.003116964 14 1 -0.004360123 0.000559300 0.002237924 15 6 0.001202878 -0.003780689 -0.001788296 16 6 0.013574807 -0.010357686 -0.001630186 17 6 0.013499996 -0.006022505 -0.014865892 18 6 0.002616898 -0.002836875 -0.002854205 19 8 -0.015310618 0.008197437 0.009279654 20 1 0.000929204 -0.001072482 -0.001834674 21 1 0.002430790 -0.000350864 0.001114093 22 8 0.002556653 0.031435990 -0.000842542 23 8 -0.020322297 -0.015751976 0.012086519 ------------------------------------------------------------------- Cartesian Forces: Max 0.031435990 RMS 0.008549251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031452758 RMS 0.005773954 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10621 -0.00769 0.00183 0.00787 0.01053 Eigenvalues --- 0.01433 0.01738 0.02022 0.02199 0.02775 Eigenvalues --- 0.03154 0.03390 0.03437 0.03589 0.03836 Eigenvalues --- 0.04607 0.04888 0.05060 0.05555 0.06859 Eigenvalues --- 0.07195 0.07452 0.07625 0.07895 0.08505 Eigenvalues --- 0.08534 0.09074 0.09481 0.10223 0.10513 Eigenvalues --- 0.11965 0.13099 0.13625 0.14813 0.15802 Eigenvalues --- 0.16076 0.20152 0.22247 0.24485 0.25002 Eigenvalues --- 0.25943 0.26820 0.27929 0.30168 0.30993 Eigenvalues --- 0.33859 0.36314 0.37113 0.37225 0.37229 Eigenvalues --- 0.37231 0.37235 0.37240 0.37253 0.37272 Eigenvalues --- 0.37332 0.37452 0.37664 0.43502 0.49413 Eigenvalues --- 0.58687 0.80320 0.929411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 D83 1 0.59790 0.55700 0.17586 -0.15741 -0.14548 R20 R1 D84 R5 D2 1 -0.14473 -0.13648 -0.13458 0.11857 -0.11586 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14681 -0.13648 -0.00076 -0.10621 2 R2 -0.05188 -0.03809 -0.00185 -0.00769 3 R3 -0.00071 -0.00367 -0.00033 0.00183 4 R4 -0.40116 0.55700 -0.00081 0.00787 5 R5 -0.08842 0.11857 0.00236 0.01053 6 R6 -0.00067 -0.00158 0.00125 0.01433 7 R7 0.05676 -0.15741 0.00070 0.01738 8 R8 -0.00072 -0.00143 0.00178 0.02022 9 R9 0.05400 -0.03518 -0.00039 0.02199 10 R10 -0.00073 -0.00364 0.00006 0.02775 11 R11 -0.43784 0.59790 0.00069 0.03154 12 R12 0.00707 -0.01542 -0.00034 0.03390 13 R13 -0.00111 0.00010 -0.00046 0.03437 14 R14 -0.00118 0.00193 -0.00071 0.03589 15 R15 -0.00125 0.00461 -0.00111 0.03836 16 R16 -0.00109 0.00253 -0.00017 0.04607 17 R17 0.00745 -0.01539 -0.00043 0.04888 18 R18 0.01974 -0.01401 -0.00021 0.05060 19 R19 0.00104 0.00101 0.00052 0.05555 20 R20 0.10626 -0.14473 0.00045 0.06859 21 R21 -0.00051 -0.00615 0.00134 0.07195 22 R22 -0.01430 -0.00726 0.00023 0.07452 23 R23 -0.00042 -0.01311 0.00035 0.07625 24 R24 0.00088 -0.00819 -0.00053 0.07895 25 R25 0.00107 0.00129 0.00096 0.08505 26 A1 -0.00592 0.02827 -0.00002 0.08534 27 A2 -0.02530 -0.00480 0.00166 0.09074 28 A3 0.01044 -0.03916 -0.00064 0.09481 29 A4 0.03133 0.01436 0.00438 0.10223 30 A5 -0.01827 -0.01673 -0.00008 0.10513 31 A6 0.00647 -0.03168 0.00052 0.11965 32 A7 0.03942 0.01036 0.00004 0.13099 33 A8 -0.02132 0.00388 -0.00130 0.13625 34 A9 -0.01810 -0.01782 -0.00252 0.14813 35 A10 -0.04341 0.00385 -0.00057 0.15802 36 A11 0.01972 -0.02687 -0.00010 0.16076 37 A12 0.02314 0.02080 -0.00467 0.20152 38 A13 0.00605 0.03172 -0.00162 0.22247 39 A14 0.02272 0.01536 0.00067 0.24485 40 A15 -0.02083 -0.02305 0.00047 0.25002 41 A16 -0.02842 -0.00707 0.00562 0.25943 42 A17 -0.00376 -0.03780 0.00474 0.26820 43 A18 0.02638 -0.03850 -0.00007 0.27929 44 A19 0.03662 0.02240 -0.00179 0.30168 45 A20 -0.01646 -0.00849 0.00848 0.30993 46 A21 -0.00542 -0.01311 -0.01248 0.33859 47 A22 -0.01334 0.00606 -0.00214 0.36314 48 A23 -0.00835 -0.01327 0.00637 0.37113 49 A24 0.00562 0.00455 0.00087 0.37225 50 A25 -0.04147 0.00130 -0.00062 0.37229 51 A26 0.01417 0.00805 -0.00033 0.37231 52 A27 0.01059 -0.00716 0.00040 0.37235 53 A28 0.00992 0.00751 -0.00220 0.37240 54 A29 0.01402 -0.00563 -0.00113 0.37253 55 A30 -0.00453 -0.00476 -0.00422 0.37272 56 A31 0.01403 -0.00331 0.00406 0.37332 57 A32 -0.00911 0.00135 -0.00180 0.37452 58 A33 -0.00497 0.00212 0.00288 0.37664 59 A34 0.06409 -0.06429 0.01908 0.43502 60 A35 0.02492 -0.01174 0.04232 0.49413 61 A36 -0.05602 -0.01701 -0.01221 0.58687 62 A37 -0.03993 0.02355 0.00438 0.80320 63 A38 0.00900 0.01121 0.05048 0.92941 64 A39 0.01905 0.01611 0.000001000.00000 65 A40 0.01098 -0.03549 0.000001000.00000 66 A41 -0.04515 -0.00081 0.000001000.00000 67 A42 0.05187 -0.09420 0.000001000.00000 68 A43 0.02113 0.01089 0.000001000.00000 69 A44 -0.02981 0.03392 0.000001000.00000 70 A45 -0.00337 0.01713 0.000001000.00000 71 A46 -0.00873 -0.00101 0.000001000.00000 72 A47 0.00248 0.01303 0.000001000.00000 73 A48 0.00674 -0.01172 0.000001000.00000 74 A49 0.02403 -0.02687 0.000001000.00000 75 D1 0.08570 -0.08981 0.000001000.00000 76 D2 0.08410 -0.11586 0.000001000.00000 77 D3 0.09373 0.00991 0.000001000.00000 78 D4 0.09213 -0.01614 0.000001000.00000 79 D5 0.10199 -0.05137 0.000001000.00000 80 D6 0.10038 -0.07742 0.000001000.00000 81 D7 -0.00154 0.08446 0.000001000.00000 82 D8 0.00452 0.06758 0.000001000.00000 83 D9 -0.00340 0.07293 0.000001000.00000 84 D10 0.00403 -0.00669 0.000001000.00000 85 D11 0.01009 -0.02357 0.000001000.00000 86 D12 0.00217 -0.01821 0.000001000.00000 87 D13 -0.00206 0.03427 0.000001000.00000 88 D14 0.00400 0.01739 0.000001000.00000 89 D15 -0.00392 0.02275 0.000001000.00000 90 D16 -0.11056 0.02344 0.000001000.00000 91 D17 -0.10233 0.02896 0.000001000.00000 92 D18 -0.10584 0.02213 0.000001000.00000 93 D19 -0.10344 0.00571 0.000001000.00000 94 D20 -0.09521 0.01123 0.000001000.00000 95 D21 -0.09872 0.00441 0.000001000.00000 96 D22 -0.13289 0.00282 0.000001000.00000 97 D23 -0.12466 0.00834 0.000001000.00000 98 D24 -0.12817 0.00152 0.000001000.00000 99 D25 -0.09531 0.00158 0.000001000.00000 100 D26 -0.09774 -0.01373 0.000001000.00000 101 D27 -0.09343 0.02563 0.000001000.00000 102 D28 -0.09585 0.01031 0.000001000.00000 103 D29 0.07609 0.08813 0.000001000.00000 104 D30 0.08178 -0.02086 0.000001000.00000 105 D31 0.06094 0.03678 0.000001000.00000 106 D32 0.07887 0.10771 0.000001000.00000 107 D33 0.08457 -0.00128 0.000001000.00000 108 D34 0.06372 0.05636 0.000001000.00000 109 D35 0.01241 -0.08167 0.000001000.00000 110 D36 0.00967 -0.06325 0.000001000.00000 111 D37 0.00481 -0.06970 0.000001000.00000 112 D38 0.01844 0.02660 0.000001000.00000 113 D39 0.01570 0.04502 0.000001000.00000 114 D40 0.01083 0.03857 0.000001000.00000 115 D41 0.03730 -0.04198 0.000001000.00000 116 D42 0.03456 -0.02356 0.000001000.00000 117 D43 0.02970 -0.03001 0.000001000.00000 118 D44 -0.09721 0.00766 0.000001000.00000 119 D45 -0.10581 0.00650 0.000001000.00000 120 D46 -0.10876 0.00444 0.000001000.00000 121 D47 -0.09690 0.02889 0.000001000.00000 122 D48 -0.10550 0.02774 0.000001000.00000 123 D49 -0.10845 0.02567 0.000001000.00000 124 D50 -0.11962 -0.00032 0.000001000.00000 125 D51 -0.12822 -0.00147 0.000001000.00000 126 D52 -0.13117 -0.00354 0.000001000.00000 127 D53 -0.01838 0.00135 0.000001000.00000 128 D54 -0.02179 0.01844 0.000001000.00000 129 D55 -0.01377 0.01383 0.000001000.00000 130 D56 -0.01342 -0.00868 0.000001000.00000 131 D57 -0.01683 0.00840 0.000001000.00000 132 D58 -0.00881 0.00380 0.000001000.00000 133 D59 -0.00772 -0.00998 0.000001000.00000 134 D60 -0.01112 0.00710 0.000001000.00000 135 D61 -0.00311 0.00250 0.000001000.00000 136 D62 -0.08624 -0.01300 0.000001000.00000 137 D63 -0.04687 -0.04351 0.000001000.00000 138 D64 -0.06077 0.04233 0.000001000.00000 139 D65 -0.09333 0.00705 0.000001000.00000 140 D66 -0.05396 -0.02346 0.000001000.00000 141 D67 -0.06786 0.06238 0.000001000.00000 142 D68 0.11210 0.04490 0.000001000.00000 143 D69 0.11779 0.02896 0.000001000.00000 144 D70 0.06659 -0.02982 0.000001000.00000 145 D71 0.02890 -0.04076 0.000001000.00000 146 D72 0.00208 0.10873 0.000001000.00000 147 D73 0.00146 0.03731 0.000001000.00000 148 D74 -0.03623 0.02637 0.000001000.00000 149 D75 -0.06305 0.17586 0.000001000.00000 150 D76 0.02235 -0.05381 0.000001000.00000 151 D77 -0.01534 -0.06475 0.000001000.00000 152 D78 -0.04217 0.08474 0.000001000.00000 153 D79 0.10847 -0.03690 0.000001000.00000 154 D80 0.12692 -0.02600 0.000001000.00000 155 D81 0.10813 -0.00120 0.000001000.00000 156 D82 0.12658 0.00970 0.000001000.00000 157 D83 0.14166 -0.14548 0.000001000.00000 158 D84 0.16011 -0.13458 0.000001000.00000 159 D85 -0.13607 -0.02771 0.000001000.00000 160 D86 -0.15052 -0.03678 0.000001000.00000 RFO step: Lambda0=5.395813006D-06 Lambda=-1.06301730D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06396074 RMS(Int)= 0.00250944 Iteration 2 RMS(Cart)= 0.00281420 RMS(Int)= 0.00062063 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00062062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63879 -0.00186 0.00000 0.00730 0.00699 2.64578 R2 2.82375 -0.00331 0.00000 0.00315 0.00311 2.82685 R3 2.08352 0.00049 0.00000 0.00452 0.00452 2.08804 R4 4.03714 0.00049 0.00000 -0.00154 -0.00096 4.03618 R5 2.66932 -0.01768 0.00000 -0.03628 -0.03693 2.63239 R6 2.08033 -0.00198 0.00000 -0.00320 -0.00320 2.07713 R7 2.68772 -0.02928 0.00000 -0.10157 -0.10183 2.58589 R8 2.08469 -0.00480 0.00000 -0.01345 -0.01345 2.07124 R9 2.80851 0.00031 0.00000 -0.00296 -0.00270 2.80581 R10 2.08539 -0.00255 0.00000 -0.00872 -0.00872 2.07668 R11 4.18367 -0.00393 0.00000 -0.00149 -0.00184 4.18183 R12 2.87661 -0.00257 0.00000 0.00045 0.00070 2.87732 R13 2.11904 0.00097 0.00000 0.00461 0.00461 2.12365 R14 2.12488 0.00174 0.00000 0.00883 0.00883 2.13370 R15 2.13137 -0.00238 0.00000 -0.00476 -0.00476 2.12661 R16 2.11744 0.00271 0.00000 0.01082 0.01082 2.12826 R17 2.78572 0.02029 0.00000 0.06205 0.06187 2.84759 R18 2.63521 0.01990 0.00000 0.04344 0.04333 2.67854 R19 2.28735 0.02839 0.00000 0.03621 0.03621 2.32356 R20 2.65766 0.00881 0.00000 0.01200 0.01238 2.67005 R21 2.06630 0.00091 0.00000 0.00296 0.00296 2.06926 R22 2.77120 0.02076 0.00000 0.05536 0.05554 2.82674 R23 2.05856 0.00220 0.00000 0.00406 0.00406 2.06262 R24 2.63683 0.02202 0.00000 0.05531 0.05543 2.69226 R25 2.28483 0.03145 0.00000 0.04112 0.04112 2.32596 A1 2.10805 -0.00364 0.00000 -0.00628 -0.00692 2.10113 A2 2.08077 0.00356 0.00000 0.00447 0.00422 2.08499 A3 1.64947 -0.00357 0.00000 -0.00667 -0.00584 1.64363 A4 2.01147 0.00001 0.00000 0.00547 0.00638 2.01786 A5 1.70739 0.00589 0.00000 -0.01099 -0.01237 1.69502 A6 1.73903 -0.00214 0.00000 0.00921 0.00942 1.74845 A7 2.05495 0.00264 0.00000 0.02034 0.01979 2.07474 A8 2.10333 0.00012 0.00000 -0.00592 -0.00577 2.09756 A9 2.11298 -0.00269 0.00000 -0.01615 -0.01573 2.09725 A10 2.04971 0.00519 0.00000 0.00300 0.00219 2.05190 A11 2.10688 -0.00171 0.00000 0.00268 0.00284 2.10972 A12 2.11738 -0.00339 0.00000 -0.00984 -0.00959 2.10780 A13 2.06885 -0.00036 0.00000 -0.01024 -0.01049 2.05837 A14 2.11542 -0.00072 0.00000 0.00681 0.00607 2.12149 A15 1.59330 0.00037 0.00000 -0.02322 -0.02270 1.57060 A16 2.02811 0.00069 0.00000 0.00979 0.01072 2.03883 A17 1.78169 0.00275 0.00000 0.03700 0.03585 1.81754 A18 1.69315 -0.00217 0.00000 -0.02887 -0.02843 1.66471 A19 1.97566 0.00104 0.00000 0.00913 0.00593 1.98159 A20 1.94129 -0.00032 0.00000 -0.00559 -0.00461 1.93667 A21 1.85615 -0.00061 0.00000 -0.02372 -0.02321 1.83293 A22 1.91543 0.00053 0.00000 0.02190 0.02241 1.93784 A23 1.90931 -0.00114 0.00000 -0.01885 -0.01765 1.89166 A24 1.86144 0.00039 0.00000 0.01561 0.01521 1.87665 A25 1.98514 -0.00479 0.00000 -0.02955 -0.03195 1.95318 A26 1.91983 0.00116 0.00000 0.01894 0.01956 1.93939 A27 1.88538 0.00248 0.00000 0.02189 0.02271 1.90809 A28 1.90726 0.00270 0.00000 0.01177 0.01226 1.91952 A29 1.91745 -0.00026 0.00000 -0.00173 -0.00032 1.91713 A30 1.84338 -0.00106 0.00000 -0.02079 -0.02135 1.82203 A31 1.91218 -0.00416 0.00000 -0.01112 -0.01143 1.90075 A32 2.34599 0.00128 0.00000 0.00500 0.00439 2.35038 A33 2.02497 0.00289 0.00000 0.00662 0.00603 2.03100 A34 1.76334 -0.00005 0.00000 0.03090 0.03111 1.79445 A35 1.88862 -0.00407 0.00000 -0.02561 -0.02582 1.86281 A36 1.59044 0.00240 0.00000 0.01221 0.01225 1.60269 A37 1.85333 0.00427 0.00000 0.00920 0.00912 1.86246 A38 2.08487 -0.00136 0.00000 -0.00966 -0.01013 2.07475 A39 2.19386 -0.00217 0.00000 -0.00915 -0.00880 2.18506 A40 1.86509 -0.00139 0.00000 0.01591 0.01529 1.88038 A41 1.73139 0.00171 0.00000 -0.01460 -0.01441 1.71698 A42 1.52600 -0.00057 0.00000 -0.03110 -0.03079 1.49521 A43 1.87096 0.00166 0.00000 0.00622 0.00611 1.87707 A44 2.21278 -0.00104 0.00000 -0.00274 -0.00247 2.21032 A45 2.11161 -0.00049 0.00000 0.01074 0.01009 2.12170 A46 1.90744 -0.00333 0.00000 -0.00882 -0.00941 1.89803 A47 2.35648 -0.00031 0.00000 0.00257 0.00091 2.35739 A48 2.01879 0.00363 0.00000 0.00897 0.00728 2.02607 A49 1.87763 0.00167 0.00000 0.00473 0.00544 1.88308 D1 0.59315 0.00084 0.00000 -0.00851 -0.00987 0.58328 D2 -2.71199 0.00109 0.00000 -0.02173 -0.02267 -2.73466 D3 -2.99469 0.00071 0.00000 0.00220 0.00124 -2.99345 D4 -0.01665 0.00095 0.00000 -0.01102 -0.01156 -0.02821 D5 -1.18508 -0.00313 0.00000 0.00994 0.00967 -1.17542 D6 1.79296 -0.00289 0.00000 -0.00328 -0.00313 1.78983 D7 -0.46690 0.00187 0.00000 0.11488 0.11398 -0.35292 D8 -2.61274 0.00090 0.00000 0.10634 0.10647 -2.50627 D9 1.66654 0.00018 0.00000 0.10897 0.10849 1.77503 D10 3.10423 0.00109 0.00000 0.10466 0.10363 -3.07532 D11 0.95839 0.00012 0.00000 0.09611 0.09612 1.05452 D12 -1.04551 -0.00061 0.00000 0.09875 0.09814 -0.94737 D13 1.27901 0.00044 0.00000 0.09849 0.09776 1.37677 D14 -0.86683 -0.00053 0.00000 0.08994 0.09025 -0.77658 D15 -2.87074 -0.00126 0.00000 0.09258 0.09227 -2.77846 D16 2.96275 -0.00144 0.00000 -0.02534 -0.02548 2.93726 D17 1.02030 -0.00476 0.00000 -0.04012 -0.03963 0.98067 D18 -1.22036 -0.00227 0.00000 -0.02814 -0.02801 -1.24837 D19 0.83450 0.00200 0.00000 -0.01553 -0.01513 0.81936 D20 -1.10795 -0.00133 0.00000 -0.03031 -0.02928 -1.13723 D21 2.93458 0.00116 0.00000 -0.01833 -0.01766 2.91692 D22 -1.21438 0.00096 0.00000 -0.02058 -0.02076 -1.23513 D23 3.12636 -0.00237 0.00000 -0.03537 -0.03490 3.09146 D24 0.88570 0.00012 0.00000 -0.02339 -0.02328 0.86242 D25 -0.03779 0.00007 0.00000 -0.04239 -0.04278 -0.08056 D26 2.96025 0.00049 0.00000 -0.07543 -0.07544 2.88481 D27 -3.01488 -0.00046 0.00000 -0.03013 -0.03096 -3.04584 D28 -0.01684 -0.00003 0.00000 -0.06316 -0.06362 -0.08046 D29 -0.61971 -0.00025 0.00000 0.00296 0.00386 -0.61584 D30 2.93217 0.00067 0.00000 -0.01679 -0.01627 2.91590 D31 1.20437 0.00307 0.00000 0.03065 0.03059 1.23496 D32 2.66635 -0.00082 0.00000 0.03510 0.03541 2.70176 D33 -0.06496 0.00009 0.00000 0.01536 0.01528 -0.04968 D34 -1.79275 0.00249 0.00000 0.06280 0.06213 -1.73063 D35 0.70117 -0.00022 0.00000 0.09756 0.09812 0.79929 D36 2.86729 0.00102 0.00000 0.12919 0.12897 2.99626 D37 -1.39580 0.00097 0.00000 0.13130 0.13155 -1.26425 D38 -2.83047 -0.00140 0.00000 0.11594 0.11651 -2.71396 D39 -0.66435 -0.00016 0.00000 0.14757 0.14737 -0.51698 D40 1.35574 -0.00021 0.00000 0.14967 0.14995 1.50569 D41 -1.01272 -0.00215 0.00000 0.10641 0.10748 -0.90524 D42 1.15340 -0.00091 0.00000 0.13804 0.13833 1.29173 D43 -3.10969 -0.00095 0.00000 0.14015 0.14091 -2.96878 D44 -1.06796 0.00099 0.00000 -0.02883 -0.02891 -1.09687 D45 -3.00926 -0.00107 0.00000 -0.03454 -0.03426 -3.04351 D46 1.16235 -0.00056 0.00000 -0.03974 -0.03970 1.12265 D47 1.01893 0.00112 0.00000 -0.03996 -0.04085 0.97808 D48 -0.92237 -0.00094 0.00000 -0.04568 -0.04620 -0.96856 D49 -3.03395 -0.00043 0.00000 -0.05088 -0.05164 -3.08559 D50 3.09183 0.00188 0.00000 -0.02910 -0.02971 3.06213 D51 1.15054 -0.00018 0.00000 -0.03481 -0.03506 1.11548 D52 -0.96104 0.00033 0.00000 -0.04001 -0.04050 -1.00154 D53 -0.16394 0.00168 0.00000 -0.13133 -0.13069 -0.29463 D54 1.98877 0.00184 0.00000 -0.11869 -0.11889 1.86988 D55 -2.27958 0.00196 0.00000 -0.13796 -0.13782 -2.41739 D56 -2.34411 0.00092 0.00000 -0.14764 -0.14688 -2.49099 D57 -0.19140 0.00109 0.00000 -0.13500 -0.13507 -0.32647 D58 1.82344 0.00120 0.00000 -0.15428 -0.15400 1.66944 D59 1.90244 0.00080 0.00000 -0.16817 -0.16776 1.73469 D60 -2.22803 0.00097 0.00000 -0.15553 -0.15595 -2.38398 D61 -0.21319 0.00108 0.00000 -0.17481 -0.17488 -0.38807 D62 -1.91822 0.00245 0.00000 0.03113 0.03102 -1.88720 D63 0.05118 -0.00059 0.00000 0.01847 0.01847 0.06965 D64 2.66069 0.00001 0.00000 0.00093 0.00100 2.66169 D65 1.21285 0.00256 0.00000 0.09458 0.09453 1.30739 D66 -3.10093 -0.00048 0.00000 0.08192 0.08199 -3.01895 D67 -0.49143 0.00013 0.00000 0.06438 0.06451 -0.42691 D68 -0.07639 0.00130 0.00000 -0.00333 -0.00314 -0.07953 D69 3.07356 0.00121 0.00000 -0.05378 -0.05356 3.02001 D70 0.03182 -0.00217 0.00000 0.01073 0.01036 0.04218 D71 1.87468 -0.00015 0.00000 0.00331 0.00292 1.87760 D72 -1.70795 0.00016 0.00000 0.04015 0.03978 -1.66817 D73 -1.84920 -0.00231 0.00000 -0.01771 -0.01790 -1.86710 D74 -0.00633 -0.00030 0.00000 -0.02513 -0.02535 -0.03168 D75 2.69422 0.00001 0.00000 0.01171 0.01152 2.70573 D76 1.86756 -0.00350 0.00000 0.00088 0.00094 1.86850 D77 -2.57276 -0.00148 0.00000 -0.00654 -0.00650 -2.57926 D78 0.12779 -0.00117 0.00000 0.03030 0.03037 0.15815 D79 1.89631 0.00074 0.00000 0.03765 0.03709 1.93340 D80 -1.28093 0.00045 0.00000 0.14039 0.14001 -1.14091 D81 -0.04033 0.00109 0.00000 0.02428 0.02443 -0.01590 D82 3.06562 0.00080 0.00000 0.12703 0.12735 -3.09022 D83 -2.77171 0.00102 0.00000 -0.00595 -0.00641 -2.77812 D84 0.33424 0.00072 0.00000 0.09679 0.09651 0.43075 D85 0.07215 -0.00140 0.00000 -0.01234 -0.01235 0.05980 D86 -3.04149 -0.00112 0.00000 -0.09285 -0.09319 -3.13468 Item Value Threshold Converged? Maximum Force 0.031453 0.000450 NO RMS Force 0.005774 0.000300 NO Maximum Displacement 0.325972 0.001800 NO RMS Displacement 0.063953 0.001200 NO Predicted change in Energy=-8.464695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.296129 -0.814136 0.958003 2 6 0 -3.033113 -0.800987 0.353965 3 6 0 -2.431620 0.425052 0.079223 4 6 0 -3.158015 1.557189 0.330470 5 6 0 -4.623139 1.510297 0.094331 6 6 0 -5.290080 0.262520 0.656988 7 1 0 -2.458617 -1.732735 0.254072 8 1 0 -4.720959 -1.772035 1.308499 9 1 0 -2.689008 2.550961 0.340404 10 1 0 -5.122081 2.441674 0.477067 11 1 0 -4.738307 1.499931 -1.028839 12 1 0 -5.891006 0.526670 1.571066 13 1 0 -6.051474 -0.127357 -0.075583 14 1 0 -1.364983 0.486029 -0.165522 15 6 0 -4.868144 0.334551 3.529690 16 6 0 -3.591632 -0.013994 2.808768 17 6 0 -2.949661 1.207630 2.505660 18 6 0 -3.832979 2.313545 2.989664 19 8 0 -5.007938 1.744729 3.560305 20 1 0 -3.081403 -0.949867 3.059451 21 1 0 -1.880942 1.359275 2.343803 22 8 0 -3.792252 3.543003 2.947827 23 8 0 -5.739622 -0.313260 4.106510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400087 0.000000 3 C 2.405043 1.393000 0.000000 4 C 2.704123 2.361599 1.368396 0.000000 5 C 2.501170 2.817380 2.445555 1.484772 0.000000 6 C 1.495907 2.513319 2.920791 2.515648 1.522610 7 H 2.171588 1.099172 2.165028 3.364312 3.902298 8 H 1.104943 2.168616 3.402850 3.805663 3.501068 9 H 3.779966 3.369592 2.157302 1.098930 2.210066 10 H 3.393199 3.859248 3.385798 2.159019 1.123785 11 H 3.081877 3.180261 2.775603 2.085264 1.129107 12 H 2.171920 3.378100 3.768722 3.173371 2.180769 13 H 2.149698 3.122306 3.665032 3.372637 2.179662 14 H 3.397698 2.170008 1.096053 2.146707 3.425234 15 C 2.874066 3.839533 4.224993 3.828106 3.639244 16 C 2.135854 2.637680 2.998134 2.966244 3.279578 17 C 2.880235 2.944707 2.601613 2.212929 2.950702 18 C 3.758263 4.157764 3.741775 2.845868 3.106849 19 O 3.718392 4.545462 4.527350 3.726825 3.495140 20 H 2.431062 2.710009 3.345800 3.706553 4.149854 21 H 3.532320 3.154946 2.510845 2.392404 3.550011 22 O 4.816425 5.116117 4.449924 3.346083 3.600653 23 O 3.499663 4.652382 5.263746 4.941837 4.546369 6 7 8 9 10 6 C 0.000000 7 H 3.487200 0.000000 8 H 2.210832 2.496308 0.000000 9 H 3.478902 4.290756 4.873841 0.000000 10 H 2.193014 4.956760 4.313644 2.439358 0.000000 11 H 2.162788 4.158483 4.021096 2.679388 1.817118 12 H 1.125355 4.315168 2.592681 3.983098 2.335662 13 H 1.126226 3.948991 2.528026 4.318867 2.787313 14 H 4.016574 2.508986 4.305133 2.504585 4.284070 15 C 2.904416 4.561706 3.064809 4.453387 3.717925 16 C 2.755239 3.280894 2.572333 3.672403 3.716101 17 C 3.128639 3.735843 3.667301 2.561408 3.218302 18 C 3.430922 5.073925 4.506306 2.895447 2.826897 19 O 3.271972 5.433505 4.185764 4.049100 3.163087 20 H 3.481374 2.978404 2.535732 4.450054 4.726058 21 H 3.958591 3.776402 4.352316 2.467123 3.893749 22 O 4.272353 6.071928 5.639106 2.999991 3.014303 23 O 3.526019 5.255586 3.315805 5.629703 4.598247 11 12 13 14 15 11 H 0.000000 12 H 3.005903 0.000000 13 H 2.298080 1.779031 0.000000 14 H 3.626655 4.847913 4.727317 0.000000 15 C 4.706926 2.217964 3.822515 5.094082 0.000000 16 C 4.281829 2.666710 3.792512 3.748918 1.506882 17 C 3.972075 3.160488 4.250441 3.188593 2.343391 18 C 4.198804 3.072592 4.502828 4.402955 2.297741 19 O 4.603571 2.494103 4.220587 5.360712 1.417422 20 H 5.045885 3.505612 4.396166 3.925346 2.250177 21 H 4.422560 4.167849 5.045477 2.706563 3.373391 22 O 4.569796 3.924092 5.264659 4.992961 3.433697 23 O 5.537336 2.675234 4.197822 6.166570 1.229574 16 17 18 19 20 16 C 0.000000 17 C 1.412928 0.000000 18 C 2.347000 1.495847 0.000000 19 O 2.379882 2.374291 1.424680 0.000000 20 H 1.095004 2.231330 3.349566 3.350111 0.000000 21 H 2.242437 1.091492 2.266764 3.377360 2.699147 22 O 3.565363 2.521793 1.230843 2.255396 4.550126 23 O 2.527361 3.558049 3.432599 2.251448 2.927069 21 22 23 21 H 0.000000 22 O 2.964224 0.000000 23 O 4.560035 4.472757 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278502 -1.436831 0.123237 2 6 0 -2.251538 -0.824351 -0.675708 3 6 0 -2.318761 0.566692 -0.706217 4 6 0 -1.484338 1.259443 0.128254 5 6 0 -1.191042 0.674634 1.461118 6 6 0 -0.853933 -0.809414 1.413131 7 1 0 -2.835873 -1.421339 -1.390086 8 1 0 -1.122182 -2.528112 0.048618 9 1 0 -1.327321 2.341302 0.016113 10 1 0 -0.384223 1.254695 1.985965 11 1 0 -2.143390 0.804505 2.053613 12 1 0 0.246512 -0.959824 1.594304 13 1 0 -1.354171 -1.342976 2.269552 14 1 0 -2.890945 1.085283 -1.484035 15 6 0 1.551346 -1.049940 -0.196967 16 6 0 0.356468 -0.739478 -1.061011 17 6 0 0.248599 0.668310 -1.114545 18 6 0 1.335120 1.236793 -0.257891 19 8 0 2.072420 0.162972 0.319181 20 1 0 0.102372 -1.423413 -1.877530 21 1 0 -0.222684 1.255954 -1.904432 22 8 0 1.671748 2.370069 0.084663 23 8 0 2.162256 -2.075694 0.097095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2149210 0.8656977 0.6657874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0773311263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999224 0.008321 0.003880 -0.038301 Ang= 4.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.437553921565E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727566 -0.000212958 -0.005209299 2 6 -0.007516314 -0.011317642 0.003725012 3 6 0.015574045 -0.016627758 -0.004405008 4 6 -0.010669607 0.023236560 0.003920621 5 6 -0.006608682 0.002037117 -0.000878524 6 6 0.001588415 0.000554328 -0.000528561 7 1 0.000216695 -0.000653505 0.000410566 8 1 0.000885680 0.002308674 0.001443152 9 1 0.000399625 0.002770480 -0.001009500 10 1 0.000281311 -0.002581939 0.000989247 11 1 -0.002777427 0.002095962 0.000508083 12 1 -0.000153495 -0.000589912 -0.001905963 13 1 0.003251437 -0.000417130 -0.001469064 14 1 0.003354173 -0.001601439 -0.001491837 15 6 -0.001775050 -0.001103621 0.006441554 16 6 -0.002963729 0.009053838 0.009686934 17 6 -0.011565900 0.003598366 0.006206155 18 6 -0.007803436 0.006709118 -0.006344450 19 8 0.013450705 -0.004633261 -0.002409388 20 1 -0.001170446 -0.000054126 -0.002472201 21 1 -0.000004458 0.000589458 0.003883716 22 8 -0.000513381 -0.025579672 0.003238198 23 8 0.015247405 0.012419061 -0.012329442 ------------------------------------------------------------------- Cartesian Forces: Max 0.025579672 RMS 0.007175798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027586416 RMS 0.004522787 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10616 -0.00542 0.00243 0.00830 0.01052 Eigenvalues --- 0.01436 0.01737 0.02030 0.02188 0.02738 Eigenvalues --- 0.03184 0.03351 0.03433 0.03622 0.03885 Eigenvalues --- 0.04625 0.04906 0.05069 0.05593 0.06860 Eigenvalues --- 0.07176 0.07539 0.07597 0.07943 0.08284 Eigenvalues --- 0.08570 0.09049 0.09432 0.10211 0.10482 Eigenvalues --- 0.11964 0.13050 0.13735 0.14822 0.15750 Eigenvalues --- 0.16048 0.20094 0.22215 0.24440 0.24965 Eigenvalues --- 0.25918 0.26824 0.27961 0.30175 0.31055 Eigenvalues --- 0.34280 0.36314 0.37161 0.37226 0.37229 Eigenvalues --- 0.37235 0.37236 0.37243 0.37253 0.37271 Eigenvalues --- 0.37374 0.37476 0.37693 0.43895 0.50820 Eigenvalues --- 0.58785 0.80337 0.951391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 D83 1 0.59825 0.55747 0.17559 -0.15681 -0.14582 R20 R1 D84 R5 D2 1 -0.14438 -0.13672 -0.13235 0.11856 -0.11734 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14721 -0.13672 0.00160 -0.10616 2 R2 -0.05007 -0.03917 0.00085 -0.00542 3 R3 -0.00186 -0.00368 0.00220 0.00243 4 R4 -0.40690 0.55747 0.00172 0.00830 5 R5 -0.08857 0.11856 0.00013 0.01052 6 R6 -0.00155 -0.00160 0.00058 0.01436 7 R7 0.06000 -0.15681 0.00009 0.01737 8 R8 -0.00139 -0.00146 0.00044 0.02030 9 R9 0.05572 -0.03427 0.00058 0.02188 10 R10 -0.00154 -0.00364 0.00080 0.02738 11 R11 -0.44796 0.59825 -0.00195 0.03184 12 R12 0.00769 -0.01640 -0.00010 0.03351 13 R13 -0.00287 0.00006 0.00148 0.03433 14 R14 -0.00315 0.00204 0.00077 0.03622 15 R15 -0.00295 0.00452 -0.00319 0.03885 16 R16 -0.00300 0.00259 -0.00007 0.04625 17 R17 0.00782 -0.01515 -0.00028 0.04906 18 R18 0.02020 -0.01382 -0.00018 0.05069 19 R19 0.00154 0.00097 0.00153 0.05593 20 R20 0.10729 -0.14438 -0.00088 0.06860 21 R21 -0.00133 -0.00611 -0.00176 0.07176 22 R22 -0.01397 -0.00701 -0.00159 0.07539 23 R23 -0.00114 -0.01307 0.00256 0.07597 24 R24 0.00093 -0.00795 0.00210 0.07943 25 R25 0.00147 0.00123 0.00000 0.08284 26 A1 -0.00644 0.02642 0.00223 0.08570 27 A2 -0.02747 -0.00428 -0.00147 0.09049 28 A3 0.01328 -0.03801 -0.00271 0.09432 29 A4 0.03055 0.01468 0.00182 0.10211 30 A5 -0.01636 -0.01813 -0.00082 0.10482 31 A6 0.00994 -0.03082 -0.00023 0.11964 32 A7 0.03558 0.01115 0.00404 0.13050 33 A8 -0.01940 0.00325 0.00069 0.13735 34 A9 -0.01575 -0.01814 -0.00109 0.14822 35 A10 -0.04552 0.00359 0.00083 0.15750 36 A11 0.02039 -0.02697 0.00113 0.16048 37 A12 0.02497 0.02057 0.00407 0.20094 38 A13 0.00391 0.03253 -0.00062 0.22215 39 A14 0.02113 0.01414 -0.00127 0.24440 40 A15 -0.01518 -0.02454 -0.00041 0.24965 41 A16 -0.02891 -0.00822 -0.00229 0.25918 42 A17 -0.00419 -0.03689 -0.00726 0.26824 43 A18 0.03254 -0.03806 0.00008 0.27961 44 A19 0.03303 0.02408 0.00821 0.30175 45 A20 -0.01461 -0.00998 -0.00331 0.31055 46 A21 -0.00449 -0.01309 -0.01423 0.34280 47 A22 -0.01477 0.00604 -0.00179 0.36314 48 A23 -0.00503 -0.01416 -0.00359 0.37161 49 A24 0.00556 0.00490 0.00012 0.37226 50 A25 -0.04068 -0.00113 0.00021 0.37229 51 A26 0.01160 0.00971 -0.00021 0.37235 52 A27 0.01155 -0.00692 0.00178 0.37236 53 A28 0.00966 0.00725 -0.00137 0.37243 54 A29 0.01402 -0.00419 0.00009 0.37253 55 A30 -0.00294 -0.00521 -0.00030 0.37271 56 A31 0.01562 -0.00375 -0.00483 0.37374 57 A32 -0.01304 0.00135 0.00328 0.37476 58 A33 -0.00228 0.00150 -0.00134 0.37693 59 A34 0.06645 -0.06402 -0.01458 0.43895 60 A35 0.02516 -0.01145 -0.02767 0.50820 61 A36 -0.05173 -0.01689 0.00854 0.58785 62 A37 -0.04135 0.02443 -0.00327 0.80337 63 A38 0.00827 0.01236 -0.04133 0.95139 64 A39 0.01634 0.01534 0.000001000.00000 65 A40 0.00994 -0.03487 0.000001000.00000 66 A41 -0.04110 -0.00025 0.000001000.00000 67 A42 0.05911 -0.09493 0.000001000.00000 68 A43 0.02073 0.01004 0.000001000.00000 69 A44 -0.03199 0.03207 0.000001000.00000 70 A45 -0.00413 0.01472 0.000001000.00000 71 A46 -0.00829 -0.00085 0.000001000.00000 72 A47 -0.00061 0.01339 0.000001000.00000 73 A48 0.00806 -0.01318 0.000001000.00000 74 A49 0.02166 -0.02602 0.000001000.00000 75 D1 0.09535 -0.09152 0.000001000.00000 76 D2 0.09655 -0.11734 0.000001000.00000 77 D3 0.09403 0.00787 0.000001000.00000 78 D4 0.09522 -0.01794 0.000001000.00000 79 D5 0.10765 -0.05193 0.000001000.00000 80 D6 0.10884 -0.07775 0.000001000.00000 81 D7 -0.01024 0.08494 0.000001000.00000 82 D8 -0.00174 0.06919 0.000001000.00000 83 D9 -0.01149 0.07409 0.000001000.00000 84 D10 0.00448 -0.00613 0.000001000.00000 85 D11 0.01297 -0.02188 0.000001000.00000 86 D12 0.00322 -0.01698 0.000001000.00000 87 D13 -0.00603 0.03478 0.000001000.00000 88 D14 0.00247 0.01903 0.000001000.00000 89 D15 -0.00728 0.02393 0.000001000.00000 90 D16 -0.10079 0.02238 0.000001000.00000 91 D17 -0.09196 0.02623 0.000001000.00000 92 D18 -0.09552 0.01963 0.000001000.00000 93 D19 -0.09411 0.00558 0.000001000.00000 94 D20 -0.08528 0.00944 0.000001000.00000 95 D21 -0.08884 0.00284 0.000001000.00000 96 D22 -0.12392 0.00239 0.000001000.00000 97 D23 -0.11509 0.00625 0.000001000.00000 98 D24 -0.11865 -0.00035 0.000001000.00000 99 D25 -0.09950 -0.00045 0.000001000.00000 100 D26 -0.09821 -0.01603 0.000001000.00000 101 D27 -0.10032 0.02314 0.000001000.00000 102 D28 -0.09903 0.00756 0.000001000.00000 103 D29 0.07178 0.08751 0.000001000.00000 104 D30 0.08952 -0.02215 0.000001000.00000 105 D31 0.05921 0.03679 0.000001000.00000 106 D32 0.07096 0.10811 0.000001000.00000 107 D33 0.08870 -0.00155 0.000001000.00000 108 D34 0.05840 0.05739 0.000001000.00000 109 D35 0.02031 -0.07930 0.000001000.00000 110 D36 0.01456 -0.06033 0.000001000.00000 111 D37 0.01151 -0.06667 0.000001000.00000 112 D38 0.01425 0.02965 0.000001000.00000 113 D39 0.00850 0.04861 0.000001000.00000 114 D40 0.00546 0.04227 0.000001000.00000 115 D41 0.03930 -0.03999 0.000001000.00000 116 D42 0.03355 -0.02102 0.000001000.00000 117 D43 0.03051 -0.02737 0.000001000.00000 118 D44 -0.08814 0.00755 0.000001000.00000 119 D45 -0.09700 0.00666 0.000001000.00000 120 D46 -0.10026 0.00376 0.000001000.00000 121 D47 -0.08902 0.02922 0.000001000.00000 122 D48 -0.09788 0.02833 0.000001000.00000 123 D49 -0.10113 0.02543 0.000001000.00000 124 D50 -0.10961 -0.00175 0.000001000.00000 125 D51 -0.11847 -0.00264 0.000001000.00000 126 D52 -0.12172 -0.00554 0.000001000.00000 127 D53 -0.01863 -0.00371 0.000001000.00000 128 D54 -0.02550 0.01331 0.000001000.00000 129 D55 -0.01573 0.00875 0.000001000.00000 130 D56 -0.01298 -0.01420 0.000001000.00000 131 D57 -0.01985 0.00283 0.000001000.00000 132 D58 -0.01008 -0.00174 0.000001000.00000 133 D59 -0.00812 -0.01502 0.000001000.00000 134 D60 -0.01498 0.00200 0.000001000.00000 135 D61 -0.00521 -0.00256 0.000001000.00000 136 D62 -0.07988 -0.01294 0.000001000.00000 137 D63 -0.03955 -0.04330 0.000001000.00000 138 D64 -0.06080 0.04130 0.000001000.00000 139 D65 -0.08765 0.00975 0.000001000.00000 140 D66 -0.04732 -0.02061 0.000001000.00000 141 D67 -0.06857 0.06400 0.000001000.00000 142 D68 0.10724 0.04541 0.000001000.00000 143 D69 0.11291 0.02743 0.000001000.00000 144 D70 0.05784 -0.03018 0.000001000.00000 145 D71 0.02421 -0.04072 0.000001000.00000 146 D72 -0.01428 0.10894 0.000001000.00000 147 D73 -0.01018 0.03647 0.000001000.00000 148 D74 -0.04381 0.02593 0.000001000.00000 149 D75 -0.08230 0.17559 0.000001000.00000 150 D76 0.01796 -0.05412 0.000001000.00000 151 D77 -0.01567 -0.06466 0.000001000.00000 152 D78 -0.05416 0.08500 0.000001000.00000 153 D79 0.11310 -0.03556 0.000001000.00000 154 D80 0.12957 -0.02209 0.000001000.00000 155 D81 0.11280 -0.00042 0.000001000.00000 156 D82 0.12927 0.01305 0.000001000.00000 157 D83 0.15715 -0.14582 0.000001000.00000 158 D84 0.17362 -0.13235 0.000001000.00000 159 D85 -0.13616 -0.02817 0.000001000.00000 160 D86 -0.14934 -0.03770 0.000001000.00000 RFO step: Lambda0=2.415855590D-05 Lambda=-7.25699842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06091795 RMS(Int)= 0.00270537 Iteration 2 RMS(Cart)= 0.00311316 RMS(Int)= 0.00070465 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00070464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64578 -0.00363 0.00000 -0.00464 -0.00493 2.64086 R2 2.82685 0.00037 0.00000 -0.00374 -0.00355 2.82330 R3 2.08804 -0.00188 0.00000 -0.00294 -0.00294 2.08510 R4 4.03618 0.00462 0.00000 0.01698 0.01723 4.05341 R5 2.63239 0.00657 0.00000 0.00715 0.00651 2.63890 R6 2.07713 0.00063 0.00000 0.00067 0.00067 2.07780 R7 2.58589 0.02759 0.00000 0.03829 0.03798 2.62387 R8 2.07124 0.00351 0.00000 0.00486 0.00486 2.07610 R9 2.80581 0.00576 0.00000 0.00550 0.00571 2.81152 R10 2.07668 0.00267 0.00000 0.00398 0.00398 2.08066 R11 4.18183 0.00341 0.00000 -0.02580 -0.02596 4.15587 R12 2.87732 -0.00129 0.00000 -0.00061 -0.00012 2.87720 R13 2.12365 -0.00193 0.00000 -0.00086 -0.00086 2.12279 R14 2.13370 -0.00024 0.00000 -0.00381 -0.00381 2.12989 R15 2.12661 -0.00160 0.00000 -0.00010 -0.00010 2.12651 R16 2.12826 -0.00110 0.00000 -0.00253 -0.00253 2.12573 R17 2.84759 -0.01364 0.00000 -0.02205 -0.02207 2.82552 R18 2.67854 -0.01267 0.00000 -0.01232 -0.01266 2.66588 R19 2.32356 -0.02313 0.00000 -0.01275 -0.01275 2.31081 R20 2.67005 -0.00649 0.00000 -0.00252 -0.00204 2.66801 R21 2.06926 -0.00107 0.00000 -0.00198 -0.00198 2.06728 R22 2.82674 -0.01337 0.00000 -0.01483 -0.01462 2.81212 R23 2.06262 -0.00050 0.00000 0.00008 0.00008 2.06270 R24 2.69226 -0.01618 0.00000 -0.01913 -0.01932 2.67294 R25 2.32596 -0.02568 0.00000 -0.01451 -0.01451 2.31145 A1 2.10113 0.00312 0.00000 -0.00238 -0.00319 2.09794 A2 2.08499 -0.00281 0.00000 0.00627 0.00584 2.09083 A3 1.64363 0.00069 0.00000 -0.01351 -0.01257 1.63107 A4 2.01786 -0.00024 0.00000 -0.00204 -0.00073 2.01713 A5 1.69502 -0.00111 0.00000 0.02979 0.02842 1.72343 A6 1.74845 0.00035 0.00000 -0.02042 -0.02020 1.72825 A7 2.07474 0.00014 0.00000 -0.00760 -0.00845 2.06629 A8 2.09756 -0.00029 0.00000 0.00358 0.00397 2.10153 A9 2.09725 0.00012 0.00000 0.00397 0.00448 2.10173 A10 2.05190 -0.00462 0.00000 0.00538 0.00444 2.05634 A11 2.10972 0.00044 0.00000 -0.00359 -0.00311 2.10661 A12 2.10780 0.00405 0.00000 -0.00024 0.00023 2.10802 A13 2.05837 -0.00120 0.00000 0.01621 0.01557 2.07394 A14 2.12149 0.00149 0.00000 -0.01042 -0.01086 2.11064 A15 1.57060 -0.00200 0.00000 0.02370 0.02462 1.59522 A16 2.03883 -0.00004 0.00000 -0.00820 -0.00705 2.03178 A17 1.81754 0.00049 0.00000 -0.03511 -0.03644 1.78110 A18 1.66471 0.00097 0.00000 0.01632 0.01656 1.68128 A19 1.98159 -0.00335 0.00000 0.00483 0.00079 1.98238 A20 1.93667 0.00151 0.00000 -0.00529 -0.00388 1.93280 A21 1.83293 0.00237 0.00000 0.02052 0.02135 1.85428 A22 1.93784 0.00033 0.00000 -0.01481 -0.01381 1.92403 A23 1.89166 0.00028 0.00000 0.00786 0.00892 1.90059 A24 1.87665 -0.00096 0.00000 -0.01165 -0.01217 1.86448 A25 1.95318 0.00561 0.00000 0.02316 0.01953 1.97271 A26 1.93939 -0.00127 0.00000 -0.01063 -0.00964 1.92975 A27 1.90809 -0.00255 0.00000 -0.01824 -0.01700 1.89110 A28 1.91952 -0.00290 0.00000 -0.00568 -0.00469 1.91483 A29 1.91713 -0.00075 0.00000 -0.00487 -0.00345 1.91369 A30 1.82203 0.00151 0.00000 0.01526 0.01461 1.83663 A31 1.90075 0.00285 0.00000 0.00283 0.00291 1.90366 A32 2.35038 -0.00092 0.00000 0.00038 0.00017 2.35055 A33 2.03100 -0.00190 0.00000 -0.00203 -0.00223 2.02877 A34 1.79445 0.00140 0.00000 -0.03118 -0.03108 1.76337 A35 1.86281 0.00150 0.00000 0.01394 0.01343 1.87624 A36 1.60269 -0.00221 0.00000 -0.01402 -0.01365 1.58904 A37 1.86246 -0.00321 0.00000 0.00028 0.00003 1.86249 A38 2.07475 0.00036 0.00000 0.01204 0.01134 2.08609 A39 2.18506 0.00269 0.00000 0.00569 0.00619 2.19125 A40 1.88038 0.00134 0.00000 -0.00809 -0.00888 1.87150 A41 1.71698 -0.00135 0.00000 0.01565 0.01592 1.73290 A42 1.49521 0.00084 0.00000 0.01895 0.01931 1.51451 A43 1.87707 -0.00070 0.00000 -0.00472 -0.00492 1.87215 A44 2.21032 0.00031 0.00000 -0.00012 0.00039 2.21070 A45 2.12170 0.00000 0.00000 -0.00640 -0.00703 2.11467 A46 1.89803 0.00216 0.00000 0.00393 0.00392 1.90195 A47 2.35739 -0.00003 0.00000 -0.00051 -0.00133 2.35606 A48 2.02607 -0.00199 0.00000 -0.00007 -0.00090 2.02517 A49 1.88308 -0.00106 0.00000 -0.00063 -0.00054 1.88253 D1 0.58328 0.00033 0.00000 0.00766 0.00656 0.58984 D2 -2.73466 0.00018 0.00000 0.00774 0.00695 -2.72771 D3 -2.99345 0.00043 0.00000 0.01200 0.01144 -2.98201 D4 -0.02821 0.00027 0.00000 0.01208 0.01183 -0.01637 D5 -1.17542 0.00063 0.00000 -0.01862 -0.01852 -1.19393 D6 1.78983 0.00048 0.00000 -0.01854 -0.01813 1.77170 D7 -0.35292 -0.00250 0.00000 -0.11689 -0.11730 -0.47022 D8 -2.50627 -0.00188 0.00000 -0.11852 -0.11822 -2.62449 D9 1.77503 -0.00150 0.00000 -0.12032 -0.12068 1.65434 D10 -3.07532 -0.00194 0.00000 -0.12306 -0.12359 3.08428 D11 1.05452 -0.00132 0.00000 -0.12470 -0.12451 0.93001 D12 -0.94737 -0.00094 0.00000 -0.12649 -0.12697 -1.07434 D13 1.37677 -0.00169 0.00000 -0.11507 -0.11544 1.26133 D14 -0.77658 -0.00107 0.00000 -0.11670 -0.11636 -0.89294 D15 -2.77846 -0.00068 0.00000 -0.11849 -0.11883 -2.89729 D16 2.93726 0.00271 0.00000 0.02490 0.02478 2.96205 D17 0.98067 0.00512 0.00000 0.03247 0.03298 1.01365 D18 -1.24837 0.00270 0.00000 0.02819 0.02823 -1.22014 D19 0.81936 -0.00043 0.00000 0.02510 0.02598 0.84534 D20 -1.13723 0.00198 0.00000 0.03266 0.03417 -1.10306 D21 2.91692 -0.00044 0.00000 0.02839 0.02943 2.94634 D22 -1.23513 0.00004 0.00000 0.02403 0.02420 -1.21093 D23 3.09146 0.00245 0.00000 0.03160 0.03240 3.12386 D24 0.86242 0.00003 0.00000 0.02732 0.02765 0.89007 D25 -0.08056 0.00081 0.00000 0.05015 0.05001 -0.03055 D26 2.88481 0.00039 0.00000 0.06003 0.06020 2.94501 D27 -3.04584 0.00101 0.00000 0.05010 0.04967 -2.99617 D28 -0.08046 0.00059 0.00000 0.05999 0.05986 -0.02060 D29 -0.61584 -0.00032 0.00000 -0.00257 -0.00174 -0.61759 D30 2.91590 -0.00103 0.00000 0.00600 0.00635 2.92225 D31 1.23496 -0.00104 0.00000 -0.02712 -0.02721 1.20775 D32 2.70176 0.00048 0.00000 -0.01209 -0.01159 2.69017 D33 -0.04968 -0.00023 0.00000 -0.00352 -0.00350 -0.05318 D34 -1.73063 -0.00024 0.00000 -0.03664 -0.03705 -1.76768 D35 0.79929 -0.00163 0.00000 -0.11343 -0.11321 0.68608 D36 2.99626 -0.00260 0.00000 -0.13386 -0.13419 2.86207 D37 -1.26425 -0.00168 0.00000 -0.13869 -0.13855 -1.40279 D38 -2.71396 -0.00059 0.00000 -0.12242 -0.12209 -2.83605 D39 -0.51698 -0.00156 0.00000 -0.14285 -0.14308 -0.66006 D40 1.50569 -0.00064 0.00000 -0.14769 -0.14743 1.35826 D41 -0.90524 0.00083 0.00000 -0.12664 -0.12599 -1.03122 D42 1.29173 -0.00014 0.00000 -0.14707 -0.14697 1.14476 D43 -2.96878 0.00078 0.00000 -0.15191 -0.15132 -3.12010 D44 -1.09687 0.00045 0.00000 0.03355 0.03317 -1.06369 D45 -3.04351 0.00137 0.00000 0.03469 0.03474 -3.00877 D46 1.12265 0.00127 0.00000 0.03875 0.03886 1.16151 D47 0.97808 -0.00130 0.00000 0.05236 0.05078 1.02886 D48 -0.96856 -0.00038 0.00000 0.05351 0.05235 -0.91621 D49 -3.08559 -0.00048 0.00000 0.05757 0.05647 -3.02912 D50 3.06213 -0.00089 0.00000 0.04046 0.03970 3.10182 D51 1.11548 0.00004 0.00000 0.04161 0.04127 1.15675 D52 -1.00154 -0.00007 0.00000 0.04567 0.04539 -0.95615 D53 -0.29463 -0.00005 0.00000 0.15268 0.15304 -0.14160 D54 1.86988 0.00018 0.00000 0.15126 0.15100 2.02088 D55 -2.41739 -0.00006 0.00000 0.16369 0.16399 -2.25340 D56 -2.49099 0.00029 0.00000 0.16806 0.16869 -2.32230 D57 -0.32647 0.00052 0.00000 0.16664 0.16666 -0.15981 D58 1.66944 0.00029 0.00000 0.17907 0.17964 1.84909 D59 1.73469 0.00111 0.00000 0.18603 0.18606 1.92075 D60 -2.38398 0.00134 0.00000 0.18460 0.18402 -2.19996 D61 -0.38807 0.00110 0.00000 0.19703 0.19701 -0.19106 D62 -1.88720 -0.00088 0.00000 -0.02671 -0.02635 -1.91354 D63 0.06965 0.00019 0.00000 -0.02417 -0.02429 0.04536 D64 2.66169 0.00079 0.00000 0.00464 0.00499 2.66667 D65 1.30739 -0.00164 0.00000 -0.05648 -0.05623 1.25116 D66 -3.01895 -0.00058 0.00000 -0.05394 -0.05417 -3.07312 D67 -0.42691 0.00003 0.00000 -0.02512 -0.02490 -0.45181 D68 -0.07953 0.00054 0.00000 0.01819 0.01844 -0.06109 D69 3.02001 0.00115 0.00000 0.04186 0.04217 3.06218 D70 0.04218 0.00127 0.00000 -0.02157 -0.02180 0.02038 D71 1.87760 0.00001 0.00000 -0.00923 -0.00957 1.86804 D72 -1.66817 -0.00103 0.00000 -0.04005 -0.04033 -1.70850 D73 -1.86710 0.00042 0.00000 0.00754 0.00758 -1.85952 D74 -0.03168 -0.00084 0.00000 0.01988 0.01982 -0.01186 D75 2.70573 -0.00189 0.00000 -0.01094 -0.01094 2.69479 D76 1.86850 0.00090 0.00000 -0.02600 -0.02586 1.84264 D77 -2.57926 -0.00036 0.00000 -0.01366 -0.01362 -2.59288 D78 0.15815 -0.00141 0.00000 -0.04448 -0.04439 0.11377 D79 1.93340 0.00201 0.00000 -0.01339 -0.01403 1.91937 D80 -1.14091 -0.00079 0.00000 -0.08014 -0.08061 -1.22153 D81 -0.01590 0.00129 0.00000 -0.00950 -0.00929 -0.02519 D82 -3.09022 -0.00151 0.00000 -0.07625 -0.07587 3.11710 D83 -2.77812 0.00217 0.00000 0.01769 0.01739 -2.76073 D84 0.43075 -0.00063 0.00000 -0.04905 -0.04919 0.38156 D85 0.05980 -0.00121 0.00000 -0.00595 -0.00616 0.05364 D86 -3.13468 0.00104 0.00000 0.04647 0.04618 -3.08850 Item Value Threshold Converged? Maximum Force 0.027586 0.000450 NO RMS Force 0.004523 0.000300 NO Maximum Displacement 0.351970 0.001800 NO RMS Displacement 0.060842 0.001200 NO Predicted change in Energy=-5.916326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.301285 -0.824515 0.975672 2 6 0 -3.037111 -0.839592 0.380198 3 6 0 -2.437890 0.381275 0.063218 4 6 0 -3.153306 1.541862 0.326141 5 6 0 -4.630626 1.529281 0.150380 6 6 0 -5.288539 0.237846 0.616742 7 1 0 -2.461838 -1.774621 0.319042 8 1 0 -4.731337 -1.759700 1.373104 9 1 0 -2.664464 2.527860 0.292615 10 1 0 -5.099810 2.411682 0.663322 11 1 0 -4.817830 1.656239 -0.953780 12 1 0 -5.971927 0.451974 1.484750 13 1 0 -5.957763 -0.160260 -0.195062 14 1 0 -1.380766 0.427240 -0.232339 15 6 0 -4.852678 0.350078 3.501630 16 6 0 -3.570493 0.015406 2.809079 17 6 0 -2.946445 1.242287 2.494992 18 6 0 -3.842843 2.329186 2.974149 19 8 0 -5.004772 1.752114 3.537711 20 1 0 -3.053246 -0.917060 3.053432 21 1 0 -1.877499 1.412594 2.354302 22 8 0 -3.791777 3.551249 2.983374 23 8 0 -5.738858 -0.303738 4.033151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397480 0.000000 3 C 2.399738 1.396445 0.000000 4 C 2.709148 2.384899 1.388492 0.000000 5 C 2.515935 2.864204 2.476612 1.487791 0.000000 6 C 1.494026 2.507141 2.907433 2.518755 1.522547 7 H 2.171964 1.099526 2.171153 3.387807 3.955737 8 H 1.103389 2.168608 3.399923 3.806130 3.510355 9 H 3.792646 3.389139 2.170664 1.101037 2.209792 10 H 3.347861 3.860786 3.401249 2.158508 1.123332 11 H 3.184925 3.343595 2.885123 2.102836 1.127091 12 H 2.163245 3.391360 3.809878 3.236488 2.177205 13 H 2.134425 3.053297 3.570641 3.321724 2.176046 14 H 3.399355 2.173372 1.098625 2.167067 3.452905 15 C 2.839748 3.801964 4.201768 3.793672 3.559594 16 C 2.144972 2.629634 2.992725 2.944332 3.237959 17 C 2.900964 2.968971 2.629352 2.199193 2.901040 18 C 3.761636 4.173599 3.773827 2.847329 3.038769 19 O 3.701075 4.534150 4.532128 3.712992 3.415209 20 H 2.425542 2.674405 3.317487 3.673476 4.111013 21 H 3.574915 3.211561 2.574242 2.399547 3.528540 22 O 4.841258 5.159993 4.517638 3.392074 3.580206 23 O 3.418479 4.575001 5.208263 4.881930 4.434416 6 7 8 9 10 6 C 0.000000 7 H 3.482655 0.000000 8 H 2.207430 2.502378 0.000000 9 H 3.497856 4.307330 4.880839 0.000000 10 H 2.182510 4.960096 4.247351 2.466137 0.000000 11 H 2.167936 4.352192 4.134067 2.636325 1.806994 12 H 1.125303 4.317097 2.538313 4.082867 2.296908 13 H 1.124889 3.884836 2.553717 4.278976 2.843904 14 H 4.003436 2.514146 4.311204 2.517152 4.309467 15 C 2.919786 4.512131 2.999418 4.452954 3.516715 16 C 2.794191 3.260919 2.561363 3.669592 3.561632 17 C 3.165775 3.751177 3.668296 2.565672 3.059327 18 C 3.467147 5.079172 4.480151 2.935758 2.631862 19 O 3.302361 5.409640 4.134384 4.075472 2.950623 20 H 3.502542 2.926100 2.519828 4.431787 4.580565 21 H 4.004290 3.826496 4.378423 2.472586 3.773709 22 O 4.338189 6.101826 5.628669 3.091658 2.896931 23 O 3.488258 5.166910 3.195430 5.609051 4.374658 11 12 13 14 15 11 H 0.000000 12 H 2.954424 0.000000 13 H 2.274812 1.787960 0.000000 14 H 3.720796 4.901812 4.614699 0.000000 15 C 4.643054 2.308876 3.891939 5.099280 0.000000 16 C 4.290372 2.776927 3.841195 3.770244 1.495202 17 C 3.945563 3.286142 4.274525 3.248690 2.333042 18 C 4.102692 3.205500 4.551277 4.467749 2.283609 19 O 4.496402 2.615416 4.301042 5.394626 1.410724 20 H 5.078718 3.585209 4.422859 3.924363 2.245991 21 H 4.432642 4.294561 5.061786 2.812184 3.361100 22 O 4.488322 4.074854 5.345021 5.090502 3.411978 23 O 5.436845 2.668290 4.236306 6.141799 1.222826 16 17 18 19 20 16 C 0.000000 17 C 1.411852 0.000000 18 C 2.335594 1.488110 0.000000 19 O 2.367323 2.363028 1.414459 0.000000 20 H 1.093959 2.232944 3.341835 3.341777 0.000000 21 H 2.241693 1.091532 2.255422 3.360888 2.701565 22 O 3.547045 2.506872 1.223164 2.239538 4.529472 23 O 2.510381 3.543120 3.413011 2.238498 2.923786 21 22 23 21 H 0.000000 22 O 2.938373 0.000000 23 O 4.546914 4.444556 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334171 -1.385389 0.112067 2 6 0 -2.283076 -0.740271 -0.685651 3 6 0 -2.314239 0.655824 -0.682706 4 6 0 -1.420501 1.322183 0.145007 5 6 0 -1.078735 0.721853 1.462702 6 6 0 -0.923961 -0.792219 1.420498 7 1 0 -2.872048 -1.308740 -1.419757 8 1 0 -1.185948 -2.474504 0.015497 9 1 0 -1.254340 2.405781 0.042586 10 1 0 -0.152917 1.195428 1.887511 11 1 0 -1.926927 0.982823 2.157540 12 1 0 0.137982 -1.072178 1.665867 13 1 0 -1.547663 -1.258913 2.232019 14 1 0 -2.910765 1.205105 -1.423937 15 6 0 1.472353 -1.105058 -0.218087 16 6 0 0.316371 -0.714133 -1.082097 17 6 0 0.281533 0.697181 -1.099543 18 6 0 1.397024 1.177208 -0.239470 19 8 0 2.067340 0.059698 0.310567 20 1 0 0.012940 -1.368071 -1.904922 21 1 0 -0.139210 1.329124 -1.883804 22 8 0 1.834350 2.274805 0.077007 23 8 0 1.993723 -2.166868 0.091812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170814 0.8716965 0.6702866 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7338033856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.004118 -0.002851 0.026081 Ang= -3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489164296343E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032320 0.000751298 -0.002670985 2 6 -0.002593554 -0.001680611 0.001033209 3 6 0.002633933 -0.003999678 -0.000557589 4 6 -0.001783615 0.004340366 0.000951140 5 6 -0.001629964 0.000257463 0.000265128 6 6 0.001525395 -0.000130342 0.001021444 7 1 0.000060578 0.000002353 -0.000209666 8 1 0.000268379 0.001057543 0.001004180 9 1 0.000002459 0.000697903 -0.000793645 10 1 0.000726470 -0.000761847 0.001057134 11 1 -0.001055245 0.000889784 0.000151291 12 1 0.000099037 -0.000707860 -0.000703555 13 1 0.001505178 -0.000361337 -0.001232695 14 1 0.000750831 -0.000614228 -0.000071644 15 6 -0.000120381 -0.000558915 0.001631913 16 6 -0.000019104 0.003518453 0.004106177 17 6 -0.004524903 0.000150098 -0.000939382 18 6 -0.002333488 0.001789752 -0.001749166 19 8 0.004208814 -0.001082215 -0.000063731 20 1 -0.000389895 -0.000100676 -0.001433571 21 1 0.000298313 0.000065656 0.002720523 22 8 -0.000513806 -0.006826274 -0.000184715 23 8 0.003916888 0.003303313 -0.003331794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826274 RMS 0.001953404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006842972 RMS 0.001195616 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10649 -0.01035 0.00158 0.00370 0.00842 Eigenvalues --- 0.01378 0.01733 0.01936 0.02191 0.02759 Eigenvalues --- 0.03172 0.03371 0.03421 0.03559 0.03824 Eigenvalues --- 0.04628 0.04892 0.05050 0.05563 0.06890 Eigenvalues --- 0.07308 0.07496 0.07652 0.07900 0.08435 Eigenvalues --- 0.08591 0.09105 0.09469 0.10068 0.10493 Eigenvalues --- 0.11959 0.13174 0.13603 0.14806 0.15764 Eigenvalues --- 0.16060 0.20238 0.22260 0.24491 0.25008 Eigenvalues --- 0.25995 0.27141 0.27956 0.30287 0.31094 Eigenvalues --- 0.34632 0.36316 0.37180 0.37221 0.37228 Eigenvalues --- 0.37230 0.37235 0.37250 0.37252 0.37259 Eigenvalues --- 0.37397 0.37512 0.37698 0.44363 0.52779 Eigenvalues --- 0.58719 0.80358 0.987291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59591 0.55812 0.17528 -0.15776 -0.14515 D83 R1 D84 D2 R5 1 -0.14339 -0.13631 -0.12624 -0.11806 0.11805 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14672 -0.13631 0.00039 -0.10649 2 R2 -0.05119 -0.03912 0.00184 -0.01035 3 R3 -0.00085 -0.00381 0.00212 0.00158 4 R4 -0.40190 0.55812 0.00147 0.00370 5 R5 -0.08817 0.11805 0.00085 0.00842 6 R6 -0.00075 -0.00161 0.00033 0.01378 7 R7 0.05755 -0.15776 0.00000 0.01733 8 R8 -0.00073 -0.00148 -0.00023 0.01936 9 R9 0.05380 -0.03456 0.00007 0.02191 10 R10 -0.00079 -0.00361 0.00023 0.02759 11 R11 -0.43920 0.59591 -0.00029 0.03172 12 R12 0.00776 -0.01597 -0.00026 0.03371 13 R13 -0.00136 0.00009 0.00045 0.03421 14 R14 -0.00145 0.00222 -0.00029 0.03559 15 R15 -0.00141 0.00422 -0.00143 0.03824 16 R16 -0.00140 0.00286 -0.00035 0.04628 17 R17 0.00713 -0.01493 -0.00003 0.04892 18 R18 0.01939 -0.01377 0.00007 0.05050 19 R19 0.00091 0.00043 0.00099 0.05563 20 R20 0.10607 -0.14515 -0.00018 0.06890 21 R21 -0.00061 -0.00619 -0.00091 0.07308 22 R22 -0.01453 -0.00713 -0.00031 0.07496 23 R23 -0.00055 -0.01296 0.00091 0.07652 24 R24 0.00057 -0.00839 0.00063 0.07900 25 R25 0.00090 0.00065 -0.00031 0.08435 26 A1 -0.00598 0.02783 0.00036 0.08591 27 A2 -0.02554 -0.00571 0.00064 0.09105 28 A3 0.01126 -0.03944 -0.00002 0.09469 29 A4 0.03107 0.01502 0.00138 0.10068 30 A5 -0.01801 -0.01748 -0.00035 0.10493 31 A6 0.00612 -0.03228 0.00017 0.11959 32 A7 0.03909 0.01188 -0.00011 0.13174 33 A8 -0.02137 0.00306 -0.00050 0.13603 34 A9 -0.01763 -0.01892 0.00009 0.14806 35 A10 -0.04350 0.00301 0.00023 0.15764 36 A11 0.01932 -0.02674 0.00073 0.16060 37 A12 0.02362 0.02069 0.00052 0.20238 38 A13 0.00522 0.03123 0.00073 0.22260 39 A14 0.02248 0.01571 -0.00018 0.24491 40 A15 -0.01973 -0.02399 0.00015 0.25008 41 A16 -0.02798 -0.00756 -0.00069 0.25995 42 A17 -0.00358 -0.03668 -0.00270 0.27141 43 A18 0.02670 -0.03999 0.00030 0.27956 44 A19 0.03660 0.02206 0.00098 0.30287 45 A20 -0.01645 -0.00913 -0.00082 0.31094 46 A21 -0.00537 -0.01310 -0.00294 0.34632 47 A22 -0.01320 0.00733 -0.00005 0.36316 48 A23 -0.00846 -0.01416 -0.00041 0.37180 49 A24 0.00566 0.00507 0.00052 0.37221 50 A25 -0.04065 0.00098 0.00027 0.37228 51 A26 0.01378 0.00885 0.00035 0.37230 52 A27 0.01028 -0.00700 -0.00008 0.37235 53 A28 0.01001 0.00783 -0.00043 0.37250 54 A29 0.01367 -0.00609 -0.00036 0.37252 55 A30 -0.00430 -0.00539 0.00014 0.37259 56 A31 0.01383 -0.00349 -0.00063 0.37397 57 A32 -0.00961 0.00141 0.00119 0.37512 58 A33 -0.00409 0.00164 -0.00035 0.37698 59 A34 0.06389 -0.06271 -0.00301 0.44363 60 A35 0.02558 -0.01280 0.00656 0.52779 61 A36 -0.05548 -0.01743 -0.00083 0.58719 62 A37 -0.04017 0.02318 -0.00077 0.80358 63 A38 0.00902 0.01101 -0.01153 0.98729 64 A39 0.01879 0.01558 0.000001000.00000 65 A40 0.01108 -0.03408 0.000001000.00000 66 A41 -0.04441 -0.00218 0.000001000.00000 67 A42 0.05239 -0.09501 0.000001000.00000 68 A43 0.02058 0.01110 0.000001000.00000 69 A44 -0.02952 0.03288 0.000001000.00000 70 A45 -0.00353 0.01752 0.000001000.00000 71 A46 -0.00892 -0.00141 0.000001000.00000 72 A47 0.00221 0.01335 0.000001000.00000 73 A48 0.00670 -0.01195 0.000001000.00000 74 A49 0.02247 -0.02652 0.000001000.00000 75 D1 0.08678 -0.09074 0.000001000.00000 76 D2 0.08574 -0.11806 0.000001000.00000 77 D3 0.09305 0.01095 0.000001000.00000 78 D4 0.09202 -0.01637 0.000001000.00000 79 D5 0.10215 -0.05146 0.000001000.00000 80 D6 0.10112 -0.07879 0.000001000.00000 81 D7 -0.00201 0.08614 0.000001000.00000 82 D8 0.00415 0.06848 0.000001000.00000 83 D9 -0.00397 0.07413 0.000001000.00000 84 D10 0.00492 -0.00635 0.000001000.00000 85 D11 0.01107 -0.02401 0.000001000.00000 86 D12 0.00296 -0.01836 0.000001000.00000 87 D13 -0.00124 0.03567 0.000001000.00000 88 D14 0.00491 0.01802 0.000001000.00000 89 D15 -0.00320 0.02366 0.000001000.00000 90 D16 -0.10954 0.02324 0.000001000.00000 91 D17 -0.10050 0.02813 0.000001000.00000 92 D18 -0.10475 0.02193 0.000001000.00000 93 D19 -0.10289 0.00613 0.000001000.00000 94 D20 -0.09386 0.01102 0.000001000.00000 95 D21 -0.09810 0.00482 0.000001000.00000 96 D22 -0.13224 0.00332 0.000001000.00000 97 D23 -0.12320 0.00821 0.000001000.00000 98 D24 -0.12745 0.00201 0.000001000.00000 99 D25 -0.09666 0.00146 0.000001000.00000 100 D26 -0.09831 -0.01694 0.000001000.00000 101 D27 -0.09524 0.02649 0.000001000.00000 102 D28 -0.09689 0.00809 0.000001000.00000 103 D29 0.07524 0.08824 0.000001000.00000 104 D30 0.08240 -0.02232 0.000001000.00000 105 D31 0.06064 0.03737 0.000001000.00000 106 D32 0.07733 0.11139 0.000001000.00000 107 D33 0.08449 0.00082 0.000001000.00000 108 D34 0.06273 0.06052 0.000001000.00000 109 D35 0.01351 -0.08021 0.000001000.00000 110 D36 0.01081 -0.06088 0.000001000.00000 111 D37 0.00619 -0.06682 0.000001000.00000 112 D38 0.01765 0.03018 0.000001000.00000 113 D39 0.01495 0.04952 0.000001000.00000 114 D40 0.01033 0.04357 0.000001000.00000 115 D41 0.03734 -0.03962 0.000001000.00000 116 D42 0.03464 -0.02029 0.000001000.00000 117 D43 0.03002 -0.02623 0.000001000.00000 118 D44 -0.09681 0.00830 0.000001000.00000 119 D45 -0.10486 0.00722 0.000001000.00000 120 D46 -0.10805 0.00445 0.000001000.00000 121 D47 -0.09709 0.02881 0.000001000.00000 122 D48 -0.10514 0.02772 0.000001000.00000 123 D49 -0.10833 0.02495 0.000001000.00000 124 D50 -0.11924 -0.00026 0.000001000.00000 125 D51 -0.12729 -0.00134 0.000001000.00000 126 D52 -0.13048 -0.00411 0.000001000.00000 127 D53 -0.01911 -0.00124 0.000001000.00000 128 D54 -0.02279 0.01687 0.000001000.00000 129 D55 -0.01464 0.01136 0.000001000.00000 130 D56 -0.01448 -0.01158 0.000001000.00000 131 D57 -0.01817 0.00654 0.000001000.00000 132 D58 -0.01002 0.00103 0.000001000.00000 133 D59 -0.00882 -0.01358 0.000001000.00000 134 D60 -0.01251 0.00453 0.000001000.00000 135 D61 -0.00436 -0.00097 0.000001000.00000 136 D62 -0.08593 -0.01215 0.000001000.00000 137 D63 -0.04547 -0.04379 0.000001000.00000 138 D64 -0.06101 0.04289 0.000001000.00000 139 D65 -0.09326 0.01352 0.000001000.00000 140 D66 -0.05280 -0.01813 0.000001000.00000 141 D67 -0.06834 0.06856 0.000001000.00000 142 D68 0.11135 0.04656 0.000001000.00000 143 D69 0.11703 0.02622 0.000001000.00000 144 D70 0.06512 -0.02940 0.000001000.00000 145 D71 0.02817 -0.04130 0.000001000.00000 146 D72 -0.00014 0.10912 0.000001000.00000 147 D73 -0.00043 0.03676 0.000001000.00000 148 D74 -0.03738 0.02486 0.000001000.00000 149 D75 -0.06570 0.17528 0.000001000.00000 150 D76 0.02182 -0.05514 0.000001000.00000 151 D77 -0.01513 -0.06704 0.000001000.00000 152 D78 -0.04344 0.08338 0.000001000.00000 153 D79 0.10884 -0.03288 0.000001000.00000 154 D80 0.12704 -0.01574 0.000001000.00000 155 D81 0.10833 0.00178 0.000001000.00000 156 D82 0.12653 0.01893 0.000001000.00000 157 D83 0.14306 -0.14339 0.000001000.00000 158 D84 0.16126 -0.12624 0.000001000.00000 159 D85 -0.13583 -0.03052 0.000001000.00000 160 D86 -0.15016 -0.04401 0.000001000.00000 RFO step: Lambda0=1.397827282D-06 Lambda=-1.06977089D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07009261 RMS(Int)= 0.00952201 Iteration 2 RMS(Cart)= 0.00847103 RMS(Int)= 0.00068865 Iteration 3 RMS(Cart)= 0.00017471 RMS(Int)= 0.00066009 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00066009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64086 -0.00184 0.00000 -0.01578 -0.01564 2.62521 R2 2.82330 -0.00203 0.00000 -0.03050 -0.03067 2.79263 R3 2.08510 -0.00064 0.00000 -0.00527 -0.00527 2.07983 R4 4.05341 0.00127 0.00000 0.01629 0.01629 4.06970 R5 2.63890 0.00056 0.00000 -0.00877 -0.00823 2.63066 R6 2.07780 0.00004 0.00000 0.00034 0.00034 2.07815 R7 2.62387 0.00546 0.00000 0.03297 0.03334 2.65721 R8 2.07610 0.00072 0.00000 0.00341 0.00341 2.07951 R9 2.81152 0.00057 0.00000 0.00473 0.00450 2.81602 R10 2.08066 0.00065 0.00000 0.00367 0.00367 2.08433 R11 4.15587 -0.00003 0.00000 -0.06438 -0.06443 4.09145 R12 2.87720 -0.00086 0.00000 -0.01124 -0.01170 2.86549 R13 2.12279 -0.00042 0.00000 -0.00102 -0.00102 2.12177 R14 2.12989 0.00013 0.00000 0.00211 0.00211 2.13200 R15 2.12651 -0.00074 0.00000 -0.00619 -0.00619 2.12032 R16 2.12573 0.00012 0.00000 0.00294 0.00294 2.12868 R17 2.82552 -0.00402 0.00000 -0.02050 -0.02012 2.80540 R18 2.66588 -0.00321 0.00000 -0.01216 -0.01129 2.65460 R19 2.31081 -0.00605 0.00000 -0.01768 -0.01768 2.29312 R20 2.66801 -0.00293 0.00000 -0.00763 -0.00835 2.65966 R21 2.06728 -0.00042 0.00000 -0.00186 -0.00186 2.06543 R22 2.81212 -0.00366 0.00000 -0.01580 -0.01655 2.79557 R23 2.06270 -0.00005 0.00000 0.00291 0.00291 2.06560 R24 2.67294 -0.00449 0.00000 -0.02006 -0.01988 2.65306 R25 2.31145 -0.00684 0.00000 -0.01971 -0.01971 2.29174 A1 2.09794 0.00070 0.00000 0.00428 0.00424 2.10218 A2 2.09083 -0.00051 0.00000 0.00214 0.00166 2.09250 A3 1.63107 0.00049 0.00000 -0.02035 -0.02066 1.61041 A4 2.01713 -0.00009 0.00000 0.01138 0.01090 2.02802 A5 1.72343 -0.00075 0.00000 0.00225 0.00211 1.72554 A6 1.72825 0.00001 0.00000 -0.02485 -0.02444 1.70381 A7 2.06629 0.00024 0.00000 0.00786 0.00769 2.07397 A8 2.10153 0.00005 0.00000 -0.00756 -0.00783 2.09370 A9 2.10173 -0.00029 0.00000 -0.00673 -0.00703 2.09470 A10 2.05634 -0.00113 0.00000 -0.00559 -0.00644 2.04990 A11 2.10661 -0.00010 0.00000 -0.00857 -0.00984 2.09677 A12 2.10802 0.00120 0.00000 0.00112 -0.00027 2.10775 A13 2.07394 -0.00030 0.00000 -0.00100 -0.00076 2.07318 A14 2.11064 0.00048 0.00000 0.01681 0.01700 2.12764 A15 1.59522 -0.00008 0.00000 0.02327 0.02287 1.61809 A16 2.03178 -0.00007 0.00000 -0.00130 -0.00250 2.02929 A17 1.78110 -0.00054 0.00000 -0.03274 -0.03281 1.74828 A18 1.68128 0.00037 0.00000 -0.02771 -0.02759 1.65368 A19 1.98238 -0.00098 0.00000 -0.00597 -0.00627 1.97611 A20 1.93280 0.00003 0.00000 -0.01023 -0.00996 1.92283 A21 1.85428 0.00077 0.00000 0.00750 0.00732 1.86161 A22 1.92403 0.00039 0.00000 0.01726 0.01696 1.94099 A23 1.90059 -0.00002 0.00000 -0.01894 -0.01843 1.88216 A24 1.86448 -0.00013 0.00000 0.01062 0.01067 1.87515 A25 1.97271 0.00161 0.00000 0.01812 0.01809 1.99080 A26 1.92975 -0.00084 0.00000 -0.00586 -0.00619 1.92356 A27 1.89110 -0.00069 0.00000 -0.00767 -0.00748 1.88362 A28 1.91483 -0.00040 0.00000 0.01014 0.00985 1.92468 A29 1.91369 -0.00041 0.00000 -0.01689 -0.01656 1.89713 A30 1.83663 0.00065 0.00000 0.00035 0.00036 1.83699 A31 1.90366 0.00053 0.00000 -0.00145 -0.00410 1.89956 A32 2.35055 -0.00012 0.00000 0.00261 -0.00020 2.35035 A33 2.02877 -0.00040 0.00000 -0.00371 -0.00642 2.02235 A34 1.76337 0.00004 0.00000 -0.00167 -0.00111 1.76227 A35 1.87624 0.00003 0.00000 -0.01098 -0.01156 1.86468 A36 1.58904 -0.00029 0.00000 -0.02313 -0.02272 1.56632 A37 1.86249 -0.00058 0.00000 0.00108 0.00074 1.86323 A38 2.08609 0.00016 0.00000 0.00616 0.00605 2.09214 A39 2.19125 0.00058 0.00000 0.01395 0.01351 2.20476 A40 1.87150 0.00067 0.00000 0.01847 0.01780 1.88930 A41 1.73290 -0.00092 0.00000 -0.02233 -0.02134 1.71156 A42 1.51451 0.00055 0.00000 -0.00844 -0.00827 1.50625 A43 1.87215 0.00002 0.00000 -0.00106 -0.00174 1.87041 A44 2.21070 -0.00027 0.00000 -0.00689 -0.00670 2.20400 A45 2.11467 0.00008 0.00000 0.01356 0.01393 2.12859 A46 1.90195 0.00036 0.00000 0.00098 -0.00317 1.89878 A47 2.35606 -0.00001 0.00000 -0.00079 -0.00250 2.35356 A48 2.02517 -0.00035 0.00000 -0.00027 -0.00206 2.02312 A49 1.88253 -0.00030 0.00000 0.00590 0.00570 1.88823 D1 0.58984 -0.00005 0.00000 -0.02803 -0.02821 0.56163 D2 -2.72771 -0.00007 0.00000 -0.06978 -0.06990 -2.79761 D3 -2.98201 0.00019 0.00000 0.02174 0.02163 -2.96038 D4 -0.01637 0.00017 0.00000 -0.02001 -0.02006 -0.03643 D5 -1.19393 0.00040 0.00000 -0.01908 -0.01886 -1.21279 D6 1.77170 0.00038 0.00000 -0.06083 -0.06054 1.71116 D7 -0.47022 -0.00063 0.00000 -0.01250 -0.01271 -0.48293 D8 -2.62449 -0.00065 0.00000 -0.03456 -0.03434 -2.65882 D9 1.65434 -0.00059 0.00000 -0.02748 -0.02730 1.62705 D10 3.08428 -0.00074 0.00000 -0.05816 -0.05867 3.02560 D11 0.93001 -0.00077 0.00000 -0.08023 -0.08030 0.84971 D12 -1.07434 -0.00070 0.00000 -0.07314 -0.07326 -1.14761 D13 1.26133 -0.00033 0.00000 -0.03414 -0.03484 1.22649 D14 -0.89294 -0.00036 0.00000 -0.05621 -0.05647 -0.94940 D15 -2.89729 -0.00029 0.00000 -0.04912 -0.04943 -2.94672 D16 2.96205 0.00041 0.00000 0.05325 0.05258 3.01462 D17 1.01365 0.00102 0.00000 0.05644 0.05604 1.06969 D18 -1.22014 0.00051 0.00000 0.05388 0.05344 -1.16670 D19 0.84534 -0.00029 0.00000 0.05291 0.05229 0.89763 D20 -1.10306 0.00032 0.00000 0.05610 0.05576 -1.04730 D21 2.94634 -0.00019 0.00000 0.05353 0.05315 2.99949 D22 -1.21093 -0.00001 0.00000 0.04684 0.04660 -1.16433 D23 3.12386 0.00061 0.00000 0.05003 0.05007 -3.10926 D24 0.89007 0.00009 0.00000 0.04746 0.04746 0.93753 D25 -0.03055 0.00012 0.00000 0.03516 0.03500 0.00445 D26 2.94501 0.00006 0.00000 -0.05262 -0.05231 2.89270 D27 -2.99617 0.00011 0.00000 0.07700 0.07680 -2.91937 D28 -0.02060 0.00004 0.00000 -0.01078 -0.01052 -0.03112 D29 -0.61759 0.00027 0.00000 -0.00338 -0.00318 -0.62077 D30 2.92225 -0.00001 0.00000 -0.04434 -0.04429 2.87796 D31 1.20775 -0.00045 0.00000 -0.02793 -0.02803 1.17972 D32 2.69017 0.00046 0.00000 0.08544 0.08567 2.77585 D33 -0.05318 0.00018 0.00000 0.04448 0.04457 -0.00861 D34 -1.76768 -0.00026 0.00000 0.06089 0.06083 -1.70685 D35 0.68608 -0.00071 0.00000 -0.03649 -0.03603 0.65005 D36 2.86207 -0.00091 0.00000 -0.02617 -0.02613 2.83594 D37 -1.40279 -0.00062 0.00000 -0.01458 -0.01450 -1.41730 D38 -2.83605 -0.00032 0.00000 0.00675 0.00719 -2.82886 D39 -0.66006 -0.00052 0.00000 0.01707 0.01709 -0.64297 D40 1.35826 -0.00023 0.00000 0.02866 0.02872 1.38697 D41 -1.03122 -0.00021 0.00000 -0.04440 -0.04348 -1.07470 D42 1.14476 -0.00041 0.00000 -0.03408 -0.03358 1.11119 D43 -3.12010 -0.00012 0.00000 -0.02248 -0.02195 3.14113 D44 -1.06369 0.00039 0.00000 0.06019 0.06016 -1.00354 D45 -3.00877 0.00054 0.00000 0.06472 0.06551 -2.94326 D46 1.16151 0.00041 0.00000 0.05303 0.05307 1.21458 D47 1.02886 -0.00002 0.00000 0.06027 0.05997 1.08883 D48 -0.91621 0.00013 0.00000 0.06480 0.06532 -0.85089 D49 -3.02912 0.00000 0.00000 0.05311 0.05288 -2.97624 D50 3.10182 -0.00012 0.00000 0.04249 0.04269 -3.13867 D51 1.15675 0.00004 0.00000 0.04702 0.04805 1.20480 D52 -0.95615 -0.00010 0.00000 0.03533 0.03560 -0.92055 D53 -0.14160 0.00021 0.00000 0.03651 0.03664 -0.10496 D54 2.02088 -0.00002 0.00000 0.04952 0.04945 2.07034 D55 -2.25340 0.00031 0.00000 0.04613 0.04600 -2.20740 D56 -2.32230 0.00060 0.00000 0.04094 0.04125 -2.28104 D57 -0.15981 0.00037 0.00000 0.05395 0.05407 -0.10574 D58 1.84909 0.00070 0.00000 0.05056 0.05062 1.89971 D59 1.92075 0.00055 0.00000 0.02937 0.02969 1.95044 D60 -2.19996 0.00032 0.00000 0.04238 0.04251 -2.15745 D61 -0.19106 0.00065 0.00000 0.03899 0.03906 -0.15200 D62 -1.91354 0.00019 0.00000 0.01199 0.01257 -1.90097 D63 0.04536 0.00004 0.00000 -0.00037 -0.00029 0.04507 D64 2.66667 0.00046 0.00000 0.03863 0.03846 2.70514 D65 1.25116 -0.00031 0.00000 0.15982 0.16031 1.41147 D66 -3.07312 -0.00045 0.00000 0.14746 0.14745 -2.92567 D67 -0.45181 -0.00003 0.00000 0.18646 0.18620 -0.26561 D68 -0.06109 0.00035 0.00000 0.07373 0.07384 0.01274 D69 3.06218 0.00074 0.00000 -0.04337 -0.04264 3.01954 D70 0.02038 0.00016 0.00000 -0.05758 -0.05779 -0.03741 D71 1.86804 -0.00060 0.00000 -0.07554 -0.07528 1.79275 D72 -1.70850 -0.00098 0.00000 -0.05830 -0.05815 -1.76665 D73 -1.85952 0.00036 0.00000 -0.05159 -0.05208 -1.91160 D74 -0.01186 -0.00040 0.00000 -0.06954 -0.06957 -0.08143 D75 2.69479 -0.00079 0.00000 -0.05231 -0.05244 2.64235 D76 1.84264 0.00009 0.00000 -0.09024 -0.09082 1.75182 D77 -2.59288 -0.00067 0.00000 -0.10820 -0.10831 -2.70120 D78 0.11377 -0.00105 0.00000 -0.09096 -0.09118 0.02259 D79 1.91937 0.00100 0.00000 0.12851 0.12783 2.04720 D80 -1.22153 0.00021 0.00000 0.27151 0.27105 -0.95048 D81 -0.02519 0.00063 0.00000 0.11760 0.11742 0.09222 D82 3.11710 -0.00015 0.00000 0.26061 0.26064 -2.90545 D83 -2.76073 0.00110 0.00000 0.10739 0.10715 -2.65358 D84 0.38156 0.00031 0.00000 0.25039 0.25037 0.63193 D85 0.05364 -0.00062 0.00000 -0.11714 -0.11727 -0.06363 D86 -3.08850 0.00000 0.00000 -0.22969 -0.23002 2.96467 Item Value Threshold Converged? Maximum Force 0.006843 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.533885 0.001800 NO RMS Displacement 0.075540 0.001200 NO Predicted change in Energy=-4.999637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.330049 -0.803947 0.956866 2 6 0 -3.066692 -0.847042 0.380712 3 6 0 -2.435675 0.350637 0.056224 4 6 0 -3.123523 1.543569 0.340808 5 6 0 -4.605506 1.571464 0.187292 6 6 0 -5.274837 0.278103 0.609833 7 1 0 -2.497430 -1.787927 0.375131 8 1 0 -4.773205 -1.719985 1.376159 9 1 0 -2.614947 2.522274 0.347749 10 1 0 -5.035342 2.450214 0.738380 11 1 0 -4.814143 1.725967 -0.910638 12 1 0 -5.979682 0.465558 1.462475 13 1 0 -5.923356 -0.086034 -0.236163 14 1 0 -1.360476 0.362919 -0.177739 15 6 0 -4.816286 0.307919 3.523197 16 6 0 -3.557368 0.007269 2.796121 17 6 0 -2.966308 1.244689 2.479409 18 6 0 -3.909613 2.301205 2.906524 19 8 0 -4.987282 1.701183 3.577077 20 1 0 -3.031419 -0.932273 2.983833 21 1 0 -1.897585 1.438426 2.356536 22 8 0 -4.010172 3.492134 2.700855 23 8 0 -5.602207 -0.347636 4.175182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389202 0.000000 3 C 2.394341 1.392088 0.000000 4 C 2.710362 2.391619 1.406133 0.000000 5 C 2.512110 2.873070 2.493143 1.490175 0.000000 6 C 1.477798 2.488845 2.893542 2.510365 1.516354 7 H 2.159891 1.099708 2.163093 3.389991 3.970489 8 H 1.100600 2.159891 3.390243 3.800551 3.503593 9 H 3.791615 3.399625 2.198439 1.102978 2.211812 10 H 3.336875 3.856865 3.410547 2.152933 1.122791 11 H 3.181569 3.367720 2.912639 2.111299 1.128207 12 H 2.142095 3.373224 3.814542 3.252367 2.176575 13 H 2.115974 3.019966 3.527051 3.290527 2.159477 14 H 3.386336 2.164959 1.100429 2.184298 3.481961 15 C 2.838790 3.777596 4.205834 3.810496 3.573408 16 C 2.153594 2.608603 2.980458 2.928651 3.217342 17 C 2.893931 2.964784 2.636802 2.165100 2.836821 18 C 3.690514 4.123311 3.755185 2.788341 2.900174 19 O 3.684174 4.516511 4.553140 3.737898 3.413682 20 H 2.410706 2.604755 3.251409 3.622687 4.070269 21 H 3.592241 3.239453 2.600820 2.361597 3.472198 22 O 4.647593 5.010156 4.397967 3.186357 3.218912 23 O 3.490582 4.590887 5.242168 4.941959 4.536478 6 7 8 9 10 6 C 0.000000 7 H 3.469518 0.000000 8 H 2.198009 2.487132 0.000000 9 H 3.489987 4.311890 4.869545 0.000000 10 H 2.189053 4.953261 4.226824 2.452773 0.000000 11 H 2.149508 4.400888 4.135904 2.655957 1.814587 12 H 1.122027 4.287959 2.497927 4.098065 2.314077 13 H 1.126447 3.873899 2.567534 4.253210 2.858471 14 H 3.993706 2.494889 4.289500 2.551990 4.324433 15 C 2.949381 4.436213 2.953646 4.453396 3.520316 16 C 2.793368 3.194900 2.545184 3.634271 3.519472 17 C 3.123925 3.720833 3.642984 2.509910 2.960637 18 C 3.351353 5.012306 4.388368 2.876170 2.447512 19 O 3.303390 5.350301 4.073606 4.090321 2.936249 20 H 3.483362 2.796894 2.497784 4.365350 4.527581 21 H 3.975318 3.833423 4.382453 2.392605 3.672556 22 O 4.037542 5.964598 5.431687 2.902479 2.447014 23 O 3.634616 5.114144 3.225697 5.639978 4.467764 11 12 13 14 15 11 H 0.000000 12 H 2.928956 0.000000 13 H 2.229040 1.786841 0.000000 14 H 3.784555 4.902846 4.585286 0.000000 15 C 4.655080 2.371690 3.938730 5.063851 0.000000 16 C 4.274748 2.802899 3.847253 3.714386 1.484556 17 C 3.890828 3.274388 4.229573 3.227484 2.321519 18 C 3.964820 3.120907 4.430638 4.446091 2.274979 19 O 4.491123 2.642568 4.314068 5.389186 1.404752 20 H 5.040957 3.600099 4.409966 3.803303 2.239362 21 H 4.389011 4.290610 5.025227 2.804951 3.340354 22 O 4.099829 3.817422 5.008955 5.009908 3.386044 23 O 5.548554 2.857018 4.430750 6.119240 1.213469 16 17 18 19 20 16 C 0.000000 17 C 1.407432 0.000000 18 C 2.323447 1.479350 0.000000 19 O 2.350296 2.344696 1.403937 0.000000 20 H 1.092976 2.235587 3.351504 3.333531 0.000000 21 H 2.235245 1.093070 2.257240 3.332415 2.701720 22 O 3.515450 2.487910 1.212734 2.220364 4.540199 23 O 2.491814 3.515552 3.389798 2.221154 2.893106 21 22 23 21 H 0.000000 22 O 2.966361 0.000000 23 O 4.496856 4.410448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198845 -1.446979 0.315153 2 6 0 -2.191478 -1.012209 -0.554062 3 6 0 -2.368362 0.355940 -0.740585 4 6 0 -1.516626 1.222148 -0.032462 5 6 0 -1.089931 0.842259 1.343851 6 6 0 -0.839848 -0.644813 1.503234 7 1 0 -2.680291 -1.727519 -1.231372 8 1 0 -0.927460 -2.513071 0.348600 9 1 0 -1.418636 2.288417 -0.297092 10 1 0 -0.190215 1.440521 1.649224 11 1 0 -1.935373 1.126563 2.034685 12 1 0 0.229350 -0.830966 1.788027 13 1 0 -1.448174 -1.022114 2.372984 14 1 0 -2.973022 0.725111 -1.582631 15 6 0 1.565787 -1.014291 -0.162676 16 6 0 0.367550 -0.795001 -1.011232 17 6 0 0.223909 0.597323 -1.158424 18 6 0 1.257494 1.234654 -0.313446 19 8 0 2.078641 0.233443 0.229078 20 1 0 0.065726 -1.557019 -1.734300 21 1 0 -0.228110 1.114626 -2.008647 22 8 0 1.456897 2.360493 0.090844 23 8 0 2.245501 -1.978778 0.120630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387516 0.8871267 0.6823205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1595447792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998062 0.042573 -0.003658 -0.045244 Ang= 7.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.460595264347E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162483 -0.004746564 0.003743369 2 6 0.004892611 -0.005278843 -0.001795424 3 6 -0.001186054 0.015340444 0.006843219 4 6 0.004023176 -0.009440186 -0.002612702 5 6 0.004592682 0.001227600 -0.005236474 6 6 -0.010233479 0.002167104 -0.002327196 7 1 0.000056954 -0.001035475 -0.002415755 8 1 -0.001260543 -0.001316281 0.000743140 9 1 0.000160129 -0.001601506 -0.003421662 10 1 -0.001233891 -0.000715495 -0.000524442 11 1 -0.000274849 0.002747521 0.000805592 12 1 -0.001221700 0.000903103 0.001654277 13 1 0.000004412 -0.000788397 -0.001024062 14 1 -0.001527522 0.000678766 -0.002775454 15 6 0.014093056 0.004512858 0.006928714 16 6 0.002897136 -0.004457066 -0.001349444 17 6 0.008194505 -0.002299198 -0.004904955 18 6 -0.001829952 -0.011725031 -0.004722067 19 8 -0.009137300 0.003989708 0.002188842 20 1 0.000802722 0.000223957 0.000764989 21 1 0.000096239 0.000199408 0.003778630 22 8 0.002124188 0.021887138 0.002264978 23 8 -0.014195004 -0.010473566 0.003393885 ------------------------------------------------------------------- Cartesian Forces: Max 0.021887138 RMS 0.005637502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020933351 RMS 0.003131129 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10670 0.00090 0.00128 0.00818 0.01298 Eigenvalues --- 0.01446 0.01761 0.01933 0.02201 0.02726 Eigenvalues --- 0.03214 0.03322 0.03416 0.03567 0.03839 Eigenvalues --- 0.04630 0.04869 0.05065 0.05563 0.06986 Eigenvalues --- 0.07453 0.07581 0.07743 0.07988 0.08533 Eigenvalues --- 0.08596 0.09151 0.09509 0.10168 0.10568 Eigenvalues --- 0.11977 0.13219 0.13589 0.14655 0.15559 Eigenvalues --- 0.15924 0.20303 0.22245 0.24186 0.24733 Eigenvalues --- 0.26008 0.27253 0.27955 0.30299 0.31089 Eigenvalues --- 0.34814 0.36259 0.37173 0.37223 0.37229 Eigenvalues --- 0.37231 0.37235 0.37250 0.37255 0.37261 Eigenvalues --- 0.37401 0.37520 0.37732 0.44545 0.52849 Eigenvalues --- 0.58809 0.80374 1.000851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59474 0.55769 0.17405 -0.15782 -0.14585 D83 R1 D2 D84 R5 1 -0.14069 -0.13581 -0.11941 -0.11774 0.11773 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14694 -0.13581 0.00214 -0.10670 2 R2 -0.04939 -0.03993 0.00047 0.00090 3 R3 -0.00114 -0.00390 0.00216 0.00128 4 R4 -0.40497 0.55769 -0.00054 0.00818 5 R5 -0.08573 0.11773 -0.00676 0.01298 6 R6 -0.00111 -0.00160 -0.00327 0.01446 7 R7 0.05910 -0.15782 -0.00116 0.01761 8 R8 -0.00113 -0.00145 0.00096 0.01933 9 R9 0.05296 -0.03364 0.00102 0.02201 10 R10 -0.00123 -0.00353 0.00052 0.02726 11 R11 -0.44195 0.59474 -0.00137 0.03214 12 R12 0.00770 -0.01556 -0.00006 0.03322 13 R13 -0.00197 0.00011 -0.00150 0.03416 14 R14 -0.00217 0.00229 -0.00165 0.03567 15 R15 -0.00194 0.00404 -0.00077 0.03839 16 R16 -0.00210 0.00294 -0.00135 0.04630 17 R17 0.00844 -0.01479 0.00042 0.04869 18 R18 0.02135 -0.01409 -0.00063 0.05065 19 R19 0.00168 -0.00008 0.00191 0.05563 20 R20 0.10547 -0.14585 -0.00320 0.06986 21 R21 -0.00086 -0.00621 -0.00396 0.07453 22 R22 -0.01480 -0.00702 0.00116 0.07581 23 R23 -0.00086 -0.01286 0.00402 0.07743 24 R24 0.00186 -0.01001 0.00576 0.07988 25 R25 0.00170 0.00013 0.00130 0.08533 26 A1 -0.00706 0.02680 -0.00027 0.08596 27 A2 -0.02465 -0.00855 0.00102 0.09151 28 A3 0.01265 -0.03864 -0.00298 0.09509 29 A4 0.02966 0.01470 -0.00056 0.10168 30 A5 -0.01577 -0.01782 0.00061 0.10568 31 A6 0.00674 -0.03310 -0.00117 0.11977 32 A7 0.03900 0.01251 0.00270 0.13219 33 A8 -0.02165 0.00202 -0.00226 0.13589 34 A9 -0.01665 -0.01970 0.00115 0.14655 35 A10 -0.04173 0.00242 0.00009 0.15559 36 A11 0.01728 -0.02675 0.00049 0.15924 37 A12 0.02411 0.01917 0.00212 0.20303 38 A13 0.00378 0.02982 -0.00222 0.22245 39 A14 0.02123 0.01568 0.00017 0.24186 40 A15 -0.01790 -0.02311 0.00078 0.24733 41 A16 -0.02700 -0.01027 0.00260 0.26008 42 A17 -0.00182 -0.03638 0.00700 0.27253 43 A18 0.02732 -0.04200 0.00185 0.27955 44 A19 0.03631 0.02218 0.00010 0.30299 45 A20 -0.01685 -0.00923 0.00032 0.31089 46 A21 -0.00447 -0.01340 0.01031 0.34814 47 A22 -0.01264 0.00777 0.00024 0.36259 48 A23 -0.00890 -0.01473 0.00091 0.37173 49 A24 0.00578 0.00558 -0.00068 0.37223 50 A25 -0.04004 0.00083 -0.00062 0.37229 51 A26 0.01388 0.00826 -0.00040 0.37231 52 A27 0.00966 -0.00653 -0.00011 0.37235 53 A28 0.00962 0.00837 0.00011 0.37250 54 A29 0.01328 -0.00666 0.00126 0.37255 55 A30 -0.00348 -0.00545 0.00207 0.37261 56 A31 0.01226 -0.00385 0.00166 0.37401 57 A32 -0.01077 0.00043 0.00301 0.37520 58 A33 -0.00029 -0.00079 0.00458 0.37732 59 A34 0.06348 -0.06123 0.00912 0.44545 60 A35 0.02831 -0.01515 -0.00742 0.52849 61 A36 -0.05339 -0.01763 0.00765 0.58809 62 A37 -0.04137 0.02268 -0.00326 0.80374 63 A38 0.01053 0.00916 0.03095 1.00085 64 A39 0.01732 0.01506 0.000001000.00000 65 A40 0.01301 -0.03412 0.000001000.00000 66 A41 -0.04078 -0.00450 0.000001000.00000 67 A42 0.05266 -0.09312 0.000001000.00000 68 A43 0.01698 0.01186 0.000001000.00000 69 A44 -0.02893 0.03161 0.000001000.00000 70 A45 -0.00218 0.01610 0.000001000.00000 71 A46 -0.01250 -0.00237 0.000001000.00000 72 A47 0.00282 0.01377 0.000001000.00000 73 A48 0.00798 -0.01372 0.000001000.00000 74 A49 0.01572 -0.02792 0.000001000.00000 75 D1 0.09070 -0.09026 0.000001000.00000 76 D2 0.09232 -0.11941 0.000001000.00000 77 D3 0.09084 0.01232 0.000001000.00000 78 D4 0.09245 -0.01683 0.000001000.00000 79 D5 0.10262 -0.05022 0.000001000.00000 80 D6 0.10423 -0.07936 0.000001000.00000 81 D7 -0.00331 0.08615 0.000001000.00000 82 D8 0.00311 0.06779 0.000001000.00000 83 D9 -0.00534 0.07355 0.000001000.00000 84 D10 0.00762 -0.00777 0.000001000.00000 85 D11 0.01403 -0.02613 0.000001000.00000 86 D12 0.00558 -0.02037 0.000001000.00000 87 D13 0.00028 0.03583 0.000001000.00000 88 D14 0.00669 0.01748 0.000001000.00000 89 D15 -0.00175 0.02324 0.000001000.00000 90 D16 -0.10953 0.02655 0.000001000.00000 91 D17 -0.09896 0.03125 0.000001000.00000 92 D18 -0.10370 0.02536 0.000001000.00000 93 D19 -0.10270 0.00967 0.000001000.00000 94 D20 -0.09213 0.01437 0.000001000.00000 95 D21 -0.09687 0.00848 0.000001000.00000 96 D22 -0.13149 0.00681 0.000001000.00000 97 D23 -0.12092 0.01151 0.000001000.00000 98 D24 -0.12566 0.00562 0.000001000.00000 99 D25 -0.10003 0.00264 0.000001000.00000 100 D26 -0.09815 -0.01666 0.000001000.00000 101 D27 -0.10101 0.02902 0.000001000.00000 102 D28 -0.09913 0.00973 0.000001000.00000 103 D29 0.07321 0.08845 0.000001000.00000 104 D30 0.08522 -0.02398 0.000001000.00000 105 D31 0.06148 0.03843 0.000001000.00000 106 D32 0.07244 0.11490 0.000001000.00000 107 D33 0.08445 0.00247 0.000001000.00000 108 D34 0.06071 0.06488 0.000001000.00000 109 D35 0.01702 -0.08070 0.000001000.00000 110 D36 0.01440 -0.06096 0.000001000.00000 111 D37 0.01006 -0.06658 0.000001000.00000 112 D38 0.01504 0.03018 0.000001000.00000 113 D39 0.01242 0.04993 0.000001000.00000 114 D40 0.00808 0.04430 0.000001000.00000 115 D41 0.03804 -0.04034 0.000001000.00000 116 D42 0.03543 -0.02059 0.000001000.00000 117 D43 0.03109 -0.02622 0.000001000.00000 118 D44 -0.09685 0.01162 0.000001000.00000 119 D45 -0.10233 0.01007 0.000001000.00000 120 D46 -0.10632 0.00565 0.000001000.00000 121 D47 -0.09745 0.03114 0.000001000.00000 122 D48 -0.10293 0.02958 0.000001000.00000 123 D49 -0.10692 0.02517 0.000001000.00000 124 D50 -0.11895 0.00332 0.000001000.00000 125 D51 -0.12443 0.00177 0.000001000.00000 126 D52 -0.12842 -0.00265 0.000001000.00000 127 D53 -0.02278 0.00089 0.000001000.00000 128 D54 -0.02695 0.01919 0.000001000.00000 129 D55 -0.01838 0.01346 0.000001000.00000 130 D56 -0.01825 -0.01002 0.000001000.00000 131 D57 -0.02242 0.00829 0.000001000.00000 132 D58 -0.01386 0.00256 0.000001000.00000 133 D59 -0.01272 -0.01225 0.000001000.00000 134 D60 -0.01689 0.00605 0.000001000.00000 135 D61 -0.00833 0.00032 0.000001000.00000 136 D62 -0.08474 -0.01263 0.000001000.00000 137 D63 -0.04191 -0.04629 0.000001000.00000 138 D64 -0.06235 0.04248 0.000001000.00000 139 D65 -0.09463 0.02025 0.000001000.00000 140 D66 -0.05180 -0.01340 0.000001000.00000 141 D67 -0.07224 0.07537 0.000001000.00000 142 D68 0.10750 0.05067 0.000001000.00000 143 D69 0.11385 0.02493 0.000001000.00000 144 D70 0.06037 -0.02737 0.000001000.00000 145 D71 0.02681 -0.04132 0.000001000.00000 146 D72 -0.00644 0.10843 0.000001000.00000 147 D73 -0.00547 0.03824 0.000001000.00000 148 D74 -0.03903 0.02429 0.000001000.00000 149 D75 -0.07228 0.17405 0.000001000.00000 150 D76 0.02087 -0.05609 0.000001000.00000 151 D77 -0.01270 -0.07004 0.000001000.00000 152 D78 -0.04594 0.07971 0.000001000.00000 153 D79 0.10987 -0.02965 0.000001000.00000 154 D80 0.12530 -0.00669 0.000001000.00000 155 D81 0.10700 0.00575 0.000001000.00000 156 D82 0.12242 0.02871 0.000001000.00000 157 D83 0.14659 -0.14069 0.000001000.00000 158 D84 0.16202 -0.11774 0.000001000.00000 159 D85 -0.13292 -0.03317 0.000001000.00000 160 D86 -0.14515 -0.04888 0.000001000.00000 RFO step: Lambda0=4.274957177D-05 Lambda=-6.97840322D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03943065 RMS(Int)= 0.00153221 Iteration 2 RMS(Cart)= 0.00155623 RMS(Int)= 0.00038118 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00038117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62521 0.00674 0.00000 0.01324 0.01317 2.63838 R2 2.79263 0.00877 0.00000 0.02790 0.02783 2.82047 R3 2.07983 0.00189 0.00000 0.00487 0.00487 2.08471 R4 4.06970 0.00348 0.00000 0.01941 0.01943 4.08913 R5 2.63066 0.00552 0.00000 0.01393 0.01394 2.64460 R6 2.07815 0.00093 0.00000 0.00120 0.00120 2.07935 R7 2.65721 -0.01079 0.00000 -0.02608 -0.02601 2.63120 R8 2.07951 -0.00089 0.00000 -0.00199 -0.00199 2.07752 R9 2.81602 0.00184 0.00000 -0.00599 -0.00590 2.81012 R10 2.08433 -0.00137 0.00000 -0.00226 -0.00226 2.08207 R11 4.09145 0.00568 0.00000 0.02477 0.02474 4.11619 R12 2.86549 0.00479 0.00000 0.01461 0.01464 2.88013 R13 2.12177 -0.00035 0.00000 0.00019 0.00019 2.12196 R14 2.13200 -0.00036 0.00000 -0.00317 -0.00317 2.12883 R15 2.12032 0.00218 0.00000 0.00584 0.00584 2.12617 R16 2.12868 0.00102 0.00000 0.00081 0.00081 2.12948 R17 2.80540 0.00677 0.00000 0.00857 0.00880 2.81421 R18 2.65460 0.00779 0.00000 0.01031 0.01044 2.66504 R19 2.29312 0.01668 0.00000 0.01676 0.01676 2.30988 R20 2.65966 0.00514 0.00000 0.00849 0.00847 2.66813 R21 2.06543 0.00033 0.00000 0.00003 0.00003 2.06546 R22 2.79557 0.00911 0.00000 0.02001 0.01979 2.81535 R23 2.06560 -0.00030 0.00000 -0.00079 -0.00079 2.06481 R24 2.65306 0.00850 0.00000 0.01294 0.01279 2.66585 R25 2.29174 0.02093 0.00000 0.01959 0.01959 2.31133 A1 2.10218 -0.00145 0.00000 -0.00576 -0.00582 2.09637 A2 2.09250 0.00119 0.00000 0.00992 0.00984 2.10234 A3 1.61041 -0.00081 0.00000 -0.00083 -0.00075 1.60966 A4 2.02802 -0.00005 0.00000 -0.00779 -0.00773 2.02029 A5 1.72554 0.00197 0.00000 0.01247 0.01245 1.73799 A6 1.70381 -0.00027 0.00000 -0.00127 -0.00122 1.70259 A7 2.07397 -0.00247 0.00000 -0.01212 -0.01193 2.06204 A8 2.09370 0.00185 0.00000 0.01150 0.01129 2.10500 A9 2.09470 0.00070 0.00000 0.00546 0.00520 2.09990 A10 2.04990 0.00318 0.00000 0.01063 0.01032 2.06023 A11 2.09677 -0.00082 0.00000 0.00632 0.00538 2.10215 A12 2.10775 -0.00188 0.00000 -0.00125 -0.00220 2.10555 A13 2.07318 0.00126 0.00000 0.00680 0.00684 2.08003 A14 2.12764 -0.00149 0.00000 -0.01940 -0.01997 2.10767 A15 1.61809 -0.00015 0.00000 0.01475 0.01485 1.63294 A16 2.02929 -0.00045 0.00000 -0.00018 -0.00037 2.02892 A17 1.74828 0.00139 0.00000 -0.00636 -0.00656 1.74172 A18 1.65368 0.00071 0.00000 0.02716 0.02740 1.68109 A19 1.97611 0.00159 0.00000 0.00210 0.00199 1.97810 A20 1.92283 0.00062 0.00000 0.00064 0.00058 1.92342 A21 1.86161 -0.00091 0.00000 0.00716 0.00696 1.86857 A22 1.94099 -0.00174 0.00000 -0.01708 -0.01701 1.92399 A23 1.88216 0.00105 0.00000 0.02225 0.02214 1.90430 A24 1.87515 -0.00068 0.00000 -0.01439 -0.01427 1.86088 A25 1.99080 -0.00306 0.00000 -0.00800 -0.00819 1.98260 A26 1.92356 0.00126 0.00000 -0.00225 -0.00225 1.92131 A27 1.88362 0.00055 0.00000 -0.00518 -0.00511 1.87851 A28 1.92468 0.00072 0.00000 -0.00395 -0.00391 1.92077 A29 1.89713 0.00095 0.00000 0.00857 0.00855 1.90568 A30 1.83699 -0.00020 0.00000 0.01272 0.01269 1.84968 A31 1.89956 0.00043 0.00000 0.00536 0.00421 1.90377 A32 2.35035 -0.00038 0.00000 0.00246 0.00021 2.35056 A33 2.02235 0.00042 0.00000 0.00784 0.00562 2.02797 A34 1.76227 0.00041 0.00000 -0.02859 -0.02849 1.73378 A35 1.86468 -0.00018 0.00000 0.00289 0.00268 1.86736 A36 1.56632 0.00015 0.00000 0.01288 0.01302 1.57934 A37 1.86323 0.00064 0.00000 0.00320 0.00333 1.86655 A38 2.09214 -0.00062 0.00000 0.00433 0.00420 2.09634 A39 2.20476 -0.00025 0.00000 -0.00257 -0.00263 2.20213 A40 1.88930 -0.00049 0.00000 -0.00801 -0.00810 1.88120 A41 1.71156 0.00118 0.00000 0.03446 0.03458 1.74613 A42 1.50625 0.00127 0.00000 0.02569 0.02604 1.53228 A43 1.87041 0.00021 0.00000 -0.00350 -0.00377 1.86664 A44 2.20400 -0.00058 0.00000 -0.00156 -0.00191 2.20209 A45 2.12859 -0.00051 0.00000 -0.01786 -0.01885 2.10975 A46 1.89878 -0.00051 0.00000 0.00557 0.00432 1.90310 A47 2.35356 0.00039 0.00000 0.00153 0.00023 2.35380 A48 2.02312 0.00043 0.00000 0.00380 0.00249 2.02561 A49 1.88823 -0.00072 0.00000 -0.00512 -0.00458 1.88365 D1 0.56163 0.00131 0.00000 0.00975 0.00988 0.57151 D2 -2.79761 0.00179 0.00000 0.03539 0.03548 -2.76213 D3 -2.96038 0.00036 0.00000 -0.00288 -0.00281 -2.96319 D4 -0.03643 0.00084 0.00000 0.02276 0.02278 -0.01364 D5 -1.21279 -0.00026 0.00000 -0.00342 -0.00326 -1.21605 D6 1.71116 0.00022 0.00000 0.02222 0.02233 1.73349 D7 -0.48293 -0.00004 0.00000 -0.02668 -0.02659 -0.50952 D8 -2.65882 0.00030 0.00000 -0.01358 -0.01355 -2.67237 D9 1.62705 -0.00041 0.00000 -0.02464 -0.02461 1.60244 D10 3.02560 0.00060 0.00000 -0.01821 -0.01815 3.00745 D11 0.84971 0.00095 0.00000 -0.00511 -0.00511 0.84460 D12 -1.14761 0.00023 0.00000 -0.01616 -0.01617 -1.16377 D13 1.22649 -0.00014 0.00000 -0.02137 -0.02129 1.20521 D14 -0.94940 0.00021 0.00000 -0.00827 -0.00824 -0.95765 D15 -2.94672 -0.00051 0.00000 -0.01932 -0.01930 -2.96602 D16 3.01462 -0.00039 0.00000 0.01331 0.01357 3.02820 D17 1.06969 -0.00120 0.00000 0.02033 0.02039 1.09008 D18 -1.16670 -0.00094 0.00000 0.01750 0.01751 -1.14919 D19 0.89763 0.00099 0.00000 0.01760 0.01789 0.91552 D20 -1.04730 0.00018 0.00000 0.02462 0.02471 -1.02259 D21 2.99949 0.00043 0.00000 0.02180 0.02183 3.02132 D22 -1.16433 0.00064 0.00000 0.02308 0.02329 -1.14104 D23 -3.10926 -0.00016 0.00000 0.03010 0.03011 -3.07915 D24 0.93753 0.00009 0.00000 0.02727 0.02723 0.96476 D25 0.00445 -0.00093 0.00000 0.00537 0.00528 0.00973 D26 2.89270 0.00090 0.00000 0.07301 0.07304 2.96574 D27 -2.91937 -0.00156 0.00000 -0.02105 -0.02102 -2.94040 D28 -0.03112 0.00028 0.00000 0.04658 0.04674 0.01561 D29 -0.62077 -0.00086 0.00000 -0.00897 -0.00902 -0.62979 D30 2.87796 0.00144 0.00000 0.03241 0.03198 2.90994 D31 1.17972 0.00088 0.00000 -0.00663 -0.00671 1.17302 D32 2.77585 -0.00287 0.00000 -0.07823 -0.07808 2.69776 D33 -0.00861 -0.00058 0.00000 -0.03684 -0.03708 -0.04569 D34 -1.70685 -0.00113 0.00000 -0.07589 -0.07576 -1.78262 D35 0.65005 0.00166 0.00000 -0.00974 -0.00972 0.64033 D36 2.83594 0.00104 0.00000 -0.03025 -0.03021 2.80573 D37 -1.41730 0.00005 0.00000 -0.04297 -0.04293 -1.46023 D38 -2.82886 -0.00075 0.00000 -0.05285 -0.05298 -2.88185 D39 -0.64297 -0.00136 0.00000 -0.07336 -0.07348 -0.71645 D40 1.38697 -0.00235 0.00000 -0.08608 -0.08620 1.30078 D41 -1.07470 0.00069 0.00000 -0.02512 -0.02512 -1.09983 D42 1.11119 0.00007 0.00000 -0.04563 -0.04562 1.06557 D43 3.14113 -0.00092 0.00000 -0.05835 -0.05834 3.08279 D44 -1.00354 -0.00097 0.00000 0.02347 0.02339 -0.98014 D45 -2.94326 -0.00155 0.00000 0.01545 0.01570 -2.92755 D46 1.21458 -0.00121 0.00000 0.02983 0.02949 1.24407 D47 1.08883 0.00050 0.00000 0.03291 0.03284 1.12167 D48 -0.85089 -0.00007 0.00000 0.02488 0.02515 -0.82574 D49 -2.97624 0.00026 0.00000 0.03926 0.03894 -2.93730 D50 -3.13867 0.00048 0.00000 0.03822 0.03799 -3.10068 D51 1.20480 -0.00010 0.00000 0.03019 0.03030 1.23510 D52 -0.92055 0.00024 0.00000 0.04457 0.04409 -0.87646 D53 -0.10496 0.00004 0.00000 0.02697 0.02690 -0.07806 D54 2.07034 -0.00003 0.00000 0.01477 0.01475 2.08508 D55 -2.20740 0.00066 0.00000 0.03268 0.03269 -2.17471 D56 -2.28104 -0.00064 0.00000 0.03800 0.03789 -2.24315 D57 -0.10574 -0.00071 0.00000 0.02579 0.02574 -0.08000 D58 1.89971 -0.00002 0.00000 0.04371 0.04369 1.94339 D59 1.95044 0.00053 0.00000 0.05164 0.05166 2.00210 D60 -2.15745 0.00047 0.00000 0.03943 0.03951 -2.11794 D61 -0.15200 0.00115 0.00000 0.05734 0.05745 -0.09455 D62 -1.90097 0.00049 0.00000 0.00290 0.00291 -1.89806 D63 0.04507 0.00066 0.00000 -0.00433 -0.00439 0.04069 D64 2.70514 0.00023 0.00000 0.00368 0.00362 2.70875 D65 1.41147 -0.00315 0.00000 -0.11955 -0.11943 1.29203 D66 -2.92567 -0.00298 0.00000 -0.12678 -0.12673 -3.05240 D67 -0.26561 -0.00341 0.00000 -0.11878 -0.11873 -0.38434 D68 0.01274 -0.00111 0.00000 -0.03333 -0.03325 -0.02051 D69 3.01954 0.00167 0.00000 0.06274 0.06311 3.08265 D70 -0.03741 -0.00052 0.00000 -0.02520 -0.02516 -0.06257 D71 1.79275 0.00070 0.00000 0.00897 0.00895 1.80170 D72 -1.76665 -0.00154 0.00000 -0.05204 -0.05220 -1.81885 D73 -1.91160 -0.00117 0.00000 0.00439 0.00434 -1.90726 D74 -0.08143 0.00005 0.00000 0.03855 0.03845 -0.04298 D75 2.64235 -0.00219 0.00000 -0.02245 -0.02270 2.61965 D76 1.75182 -0.00059 0.00000 -0.00694 -0.00690 1.74492 D77 -2.70120 0.00063 0.00000 0.02723 0.02720 -2.67400 D78 0.02259 -0.00161 0.00000 -0.03378 -0.03395 -0.01136 D79 2.04720 -0.00078 0.00000 -0.05638 -0.05645 1.99075 D80 -0.95048 -0.00365 0.00000 -0.15767 -0.15752 -1.10800 D81 0.09222 -0.00077 0.00000 -0.06020 -0.06021 0.03201 D82 -2.90545 -0.00364 0.00000 -0.16149 -0.16128 -3.06673 D83 -2.65358 0.00138 0.00000 -0.00696 -0.00765 -2.66123 D84 0.63193 -0.00149 0.00000 -0.10825 -0.10871 0.52322 D85 -0.06363 0.00121 0.00000 0.05729 0.05722 -0.00642 D86 2.96467 0.00349 0.00000 0.13677 0.13670 3.10137 Item Value Threshold Converged? Maximum Force 0.020933 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.274825 0.001800 NO RMS Displacement 0.039495 0.001200 NO Predicted change in Energy=-4.310180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.328580 -0.814112 0.979759 2 6 0 -3.062997 -0.868669 0.392716 3 6 0 -2.442462 0.337494 0.048333 4 6 0 -3.118964 1.523239 0.322282 5 6 0 -4.598387 1.563921 0.177447 6 6 0 -5.282518 0.270291 0.603320 7 1 0 -2.495556 -1.811166 0.371198 8 1 0 -4.781016 -1.719605 1.418380 9 1 0 -2.597955 2.492935 0.275780 10 1 0 -5.020311 2.433048 0.749713 11 1 0 -4.818803 1.756852 -0.910333 12 1 0 -5.993515 0.471145 1.451867 13 1 0 -5.914980 -0.111682 -0.247523 14 1 0 -1.387527 0.352859 -0.260707 15 6 0 -4.814205 0.305134 3.520893 16 6 0 -3.535883 0.023226 2.810836 17 6 0 -2.964753 1.271469 2.480374 18 6 0 -3.921022 2.320238 2.933364 19 8 0 -5.021446 1.699526 3.560958 20 1 0 -2.990974 -0.903165 3.009605 21 1 0 -1.897854 1.488001 2.386934 22 8 0 -3.969499 3.539271 2.846286 23 8 0 -5.653897 -0.381562 4.084341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396172 0.000000 3 C 2.398164 1.399462 0.000000 4 C 2.712684 2.393599 1.392370 0.000000 5 C 2.524191 2.884659 2.483708 1.487052 0.000000 6 C 1.492526 2.503569 2.894555 2.515915 1.524101 7 H 2.173577 1.100342 2.173431 3.392534 3.981288 8 H 1.103179 2.174320 3.402575 3.805244 3.514941 9 H 3.798316 3.395633 2.172978 1.101782 2.207819 10 H 3.327982 3.854849 3.395377 2.150714 1.122894 11 H 3.228409 3.416746 2.929268 2.112669 1.126531 12 H 2.155640 3.391879 3.820700 3.262807 2.182817 13 H 2.125158 3.019395 3.513926 3.288670 2.172939 14 H 3.398583 2.174004 1.099377 2.169687 3.459519 15 C 2.818849 3.772272 4.205341 3.819520 3.579072 16 C 2.163873 2.620383 2.987601 2.935432 3.230696 17 C 2.908868 2.991347 2.657051 2.178193 2.838619 18 C 3.715753 4.166561 3.800107 2.845391 2.936991 19 O 3.668927 4.524257 4.565613 3.760257 3.412552 20 H 2.432569 2.618107 3.257182 3.622916 4.085512 21 H 3.631568 3.299751 2.662577 2.398987 3.490053 22 O 4.750243 5.125592 4.517937 3.340417 3.379380 23 O 3.403234 4.536313 5.207660 4.920085 4.490304 6 7 8 9 10 6 C 0.000000 7 H 3.486187 0.000000 8 H 2.208056 2.515611 0.000000 9 H 3.500616 4.306376 4.880244 0.000000 10 H 2.183507 4.952880 4.212945 2.469010 0.000000 11 H 2.171645 4.446409 4.184505 2.623138 1.803773 12 H 1.125118 4.314222 2.504129 4.123184 2.299828 13 H 1.126874 3.868271 2.578085 4.249769 2.875859 14 H 3.990529 2.511979 4.316272 2.516522 4.306421 15 C 2.955125 4.446958 2.919114 4.497666 3.499992 16 C 2.825757 3.224765 2.554751 3.661376 3.501285 17 C 3.146064 3.764493 3.656933 2.546910 2.927417 18 C 3.388961 5.066078 4.399442 2.973732 2.447344 19 O 3.295222 5.373978 4.042140 4.158749 2.905367 20 H 3.523972 2.833919 2.530380 4.377414 4.511722 21 H 4.014978 3.912153 4.420345 2.440697 3.650116 22 O 4.176260 6.076656 5.509378 3.095715 2.592982 23 O 3.560947 5.079992 3.107995 5.666273 4.409445 11 12 13 14 15 11 H 0.000000 12 H 2.934788 0.000000 13 H 2.265467 1.798272 0.000000 14 H 3.763890 4.915489 4.551243 0.000000 15 C 4.662969 2.387300 3.947962 5.103421 0.000000 16 C 4.300982 2.843833 3.877095 3.762774 1.489215 17 C 3.894867 3.297233 4.249514 3.293177 2.331729 18 C 3.987157 3.147889 4.473046 4.526728 2.281142 19 O 4.476247 2.627185 4.310847 5.442793 1.410278 20 H 5.077653 3.651100 4.448049 3.852737 2.246235 21 H 4.413184 4.322359 5.063265 2.925574 3.345167 22 O 4.243881 3.931214 5.165851 5.145212 3.410025 23 O 5.496996 2.787897 4.348108 6.133575 1.222337 16 17 18 19 20 16 C 0.000000 17 C 1.411915 0.000000 18 C 2.332296 1.489821 0.000000 19 O 2.362109 2.362388 1.410705 0.000000 20 H 1.092993 2.238259 3.355760 3.346760 0.000000 21 H 2.237944 1.092653 2.254864 3.343635 2.701907 22 O 3.542859 2.507256 1.223101 2.236518 4.551859 23 O 2.504327 3.540723 3.409886 2.237152 2.918611 21 22 23 21 H 0.000000 22 O 2.951343 0.000000 23 O 4.525960 4.443300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252025 -1.412031 0.256411 2 6 0 -2.239778 -0.910165 -0.593160 3 6 0 -2.364833 0.478598 -0.712284 4 6 0 -1.488330 1.279536 0.014994 5 6 0 -1.065429 0.844272 1.372575 6 6 0 -0.875330 -0.663255 1.491348 7 1 0 -2.776257 -1.577449 -1.284301 8 1 0 -1.006094 -2.487445 0.254117 9 1 0 -1.396167 2.355714 -0.202424 10 1 0 -0.126087 1.379325 1.676290 11 1 0 -1.869467 1.172250 2.090228 12 1 0 0.187958 -0.896798 1.775545 13 1 0 -1.514243 -1.051838 2.334343 14 1 0 -3.010935 0.915300 -1.487187 15 6 0 1.508699 -1.078052 -0.204858 16 6 0 0.333822 -0.754860 -1.060996 17 6 0 0.252725 0.652826 -1.134132 18 6 0 1.341124 1.195880 -0.273873 19 8 0 2.080664 0.122287 0.265170 20 1 0 0.002769 -1.460771 -1.826978 21 1 0 -0.143203 1.233351 -1.970865 22 8 0 1.686728 2.315709 0.076152 23 8 0 2.076090 -2.110263 0.121813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211510 0.8794894 0.6740653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4400678206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 -0.012748 0.000112 0.026103 Ang= -3.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498163009073E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001060774 0.000990622 -0.001556794 2 6 -0.001808329 0.001828741 0.000583276 3 6 0.001058818 -0.002772810 0.002738075 4 6 0.000029996 0.000506760 -0.000825270 5 6 -0.001859893 -0.001510875 0.000515761 6 6 0.000481931 -0.000994963 -0.000619140 7 1 -0.000716214 0.000383739 -0.001232063 8 1 0.000356381 0.000567927 -0.000248016 9 1 -0.000084508 0.000254170 -0.001203376 10 1 -0.000709557 0.000095378 0.000256736 11 1 -0.000423374 0.000254402 0.000248451 12 1 0.000408710 0.000033181 -0.000636145 13 1 0.000887964 0.000193501 0.000250892 14 1 0.000084581 -0.000469420 -0.000087225 15 6 -0.000341819 -0.001032108 0.004355677 16 6 0.000643353 0.003487783 0.000821244 17 6 -0.001799728 -0.001685530 0.000863866 18 6 -0.000979617 0.002701798 -0.002918643 19 8 0.000881745 -0.000450774 -0.000748297 20 1 0.000118069 0.000403375 -0.000118167 21 1 -0.000353009 0.000014314 0.000911943 22 8 0.001048538 -0.005375994 0.002244439 23 8 0.002015187 0.002576784 -0.003597222 ------------------------------------------------------------------- Cartesian Forces: Max 0.005375994 RMS 0.001529950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005559467 RMS 0.000869777 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10697 0.00058 0.00247 0.00733 0.01203 Eigenvalues --- 0.01410 0.01747 0.01960 0.02248 0.02761 Eigenvalues --- 0.03114 0.03373 0.03453 0.03575 0.03891 Eigenvalues --- 0.04615 0.04888 0.05052 0.05510 0.06886 Eigenvalues --- 0.07316 0.07481 0.07680 0.07875 0.08497 Eigenvalues --- 0.08563 0.09089 0.09495 0.10222 0.10534 Eigenvalues --- 0.11932 0.13227 0.13594 0.14774 0.15705 Eigenvalues --- 0.16021 0.20295 0.22291 0.24472 0.24988 Eigenvalues --- 0.26022 0.27384 0.27976 0.30340 0.31098 Eigenvalues --- 0.34914 0.36303 0.37182 0.37224 0.37230 Eigenvalues --- 0.37232 0.37236 0.37254 0.37258 0.37271 Eigenvalues --- 0.37404 0.37538 0.37754 0.44616 0.52907 Eigenvalues --- 0.59142 0.80378 1.003881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59493 0.55895 0.17378 -0.15890 -0.14496 D83 R1 D84 D2 R5 1 -0.14062 -0.13456 -0.12004 -0.11901 0.11863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14503 -0.13456 0.00124 -0.10697 2 R2 -0.05079 -0.03824 0.00092 0.00058 3 R3 -0.00016 -0.00357 0.00061 0.00247 4 R4 -0.39829 0.55895 -0.00075 0.00733 5 R5 -0.08745 0.11863 -0.00226 0.01203 6 R6 -0.00014 -0.00139 -0.00073 0.01410 7 R7 0.05785 -0.15890 -0.00033 0.01747 8 R8 -0.00014 -0.00148 0.00025 0.01960 9 R9 0.05171 -0.03442 -0.00048 0.02248 10 R10 -0.00015 -0.00359 0.00012 0.02761 11 R11 -0.43355 0.59493 -0.00062 0.03114 12 R12 0.00779 -0.01489 0.00022 0.03373 13 R13 -0.00025 -0.00002 0.00018 0.03453 14 R14 -0.00027 0.00218 -0.00018 0.03575 15 R15 -0.00026 0.00440 -0.00038 0.03891 16 R16 -0.00027 0.00305 -0.00026 0.04615 17 R17 0.00627 -0.01438 -0.00052 0.04888 18 R18 0.01903 -0.01356 -0.00042 0.05052 19 R19 0.00017 0.00045 0.00129 0.05510 20 R20 0.10496 -0.14496 -0.00103 0.06886 21 R21 -0.00011 -0.00613 -0.00101 0.07316 22 R22 -0.01568 -0.00687 0.00062 0.07481 23 R23 -0.00011 -0.01274 0.00100 0.07680 24 R24 0.00021 -0.00926 0.00056 0.07875 25 R25 0.00017 0.00080 0.00026 0.08497 26 A1 -0.00608 0.02764 -0.00064 0.08563 27 A2 -0.02325 -0.00852 0.00042 0.09089 28 A3 0.00934 -0.03922 -0.00072 0.09495 29 A4 0.03083 0.01514 0.00029 0.10222 30 A5 -0.01785 -0.01781 -0.00001 0.10534 31 A6 0.00236 -0.03348 0.00012 0.11932 32 A7 0.04053 0.01243 0.00107 0.13227 33 A8 -0.02254 0.00262 0.00023 0.13594 34 A9 -0.01795 -0.01948 0.00044 0.14774 35 A10 -0.04052 0.00205 0.00018 0.15705 36 A11 0.01738 -0.02588 0.00036 0.16021 37 A12 0.02233 0.02029 -0.00037 0.20295 38 A13 0.00612 0.03095 -0.00021 0.22291 39 A14 0.02269 0.01664 -0.00056 0.24472 40 A15 -0.02165 -0.02293 0.00012 0.24988 41 A16 -0.02655 -0.00858 -0.00009 0.26022 42 A17 -0.00400 -0.03660 -0.00163 0.27384 43 A18 0.02156 -0.04111 -0.00093 0.27976 44 A19 0.03752 0.02183 0.00274 0.30340 45 A20 -0.01776 -0.00897 -0.00020 0.31098 46 A21 -0.00464 -0.01326 -0.00159 0.34914 47 A22 -0.01128 0.00718 -0.00094 0.36303 48 A23 -0.01061 -0.01330 0.00022 0.37182 49 A24 0.00523 0.00483 -0.00010 0.37224 50 A25 -0.03835 0.00079 -0.00034 0.37230 51 A26 0.01515 0.00829 0.00044 0.37232 52 A27 0.00792 -0.00661 0.00017 0.37236 53 A28 0.00908 0.00829 -0.00026 0.37254 54 A29 0.01321 -0.00656 -0.00023 0.37258 55 A30 -0.00480 -0.00519 0.00087 0.37271 56 A31 0.01127 -0.00248 -0.00064 0.37404 57 A32 -0.00676 0.00058 -0.00074 0.37538 58 A33 -0.00424 0.00092 -0.00056 0.37754 59 A34 0.05908 -0.06171 -0.00175 0.44616 60 A35 0.02843 -0.01546 0.00084 0.52907 61 A36 -0.05828 -0.01760 -0.00411 0.59142 62 A37 -0.03910 0.02107 0.00071 0.80378 63 A38 0.01033 0.00932 -0.00797 1.00388 64 A39 0.02000 0.01602 0.000001000.00000 65 A40 0.01375 -0.03379 0.000001000.00000 66 A41 -0.04510 -0.00378 0.000001000.00000 67 A42 0.04556 -0.09308 0.000001000.00000 68 A43 0.01792 0.01304 0.000001000.00000 69 A44 -0.02656 0.03399 0.000001000.00000 70 A45 -0.00226 0.02015 0.000001000.00000 71 A46 -0.01101 -0.00271 0.000001000.00000 72 A47 0.00500 0.01385 0.000001000.00000 73 A48 0.00544 -0.01178 0.000001000.00000 74 A49 0.02038 -0.02729 0.000001000.00000 75 D1 0.07945 -0.09097 0.000001000.00000 76 D2 0.07782 -0.11901 0.000001000.00000 77 D3 0.09064 0.01289 0.000001000.00000 78 D4 0.08901 -0.01516 0.000001000.00000 79 D5 0.09569 -0.05117 0.000001000.00000 80 D6 0.09406 -0.07922 0.000001000.00000 81 D7 0.00125 0.08536 0.000001000.00000 82 D8 0.00577 0.06747 0.000001000.00000 83 D9 -0.00083 0.07295 0.000001000.00000 84 D10 0.00187 -0.00848 0.000001000.00000 85 D11 0.00638 -0.02636 0.000001000.00000 86 D12 -0.00021 -0.02089 0.000001000.00000 87 D13 -0.00014 0.03510 0.000001000.00000 88 D14 0.00438 0.01721 0.000001000.00000 89 D15 -0.00221 0.02269 0.000001000.00000 90 D16 -0.11781 0.02884 0.000001000.00000 91 D17 -0.10678 0.03461 0.000001000.00000 92 D18 -0.11238 0.02825 0.000001000.00000 93 D19 -0.11102 0.01177 0.000001000.00000 94 D20 -0.09998 0.01754 0.000001000.00000 95 D21 -0.10558 0.01118 0.000001000.00000 96 D22 -0.13949 0.00898 0.000001000.00000 97 D23 -0.12845 0.01475 0.000001000.00000 98 D24 -0.13406 0.00839 0.000001000.00000 99 D25 -0.09420 0.00504 0.000001000.00000 100 D26 -0.09685 -0.01400 0.000001000.00000 101 D27 -0.09202 0.03049 0.000001000.00000 102 D28 -0.09468 0.01145 0.000001000.00000 103 D29 0.07833 0.08675 0.000001000.00000 104 D30 0.07787 -0.02289 0.000001000.00000 105 D31 0.06214 0.03679 0.000001000.00000 106 D32 0.08156 0.11095 0.000001000.00000 107 D33 0.08110 0.00131 0.000001000.00000 108 D34 0.06537 0.06099 0.000001000.00000 109 D35 0.00631 -0.08045 0.000001000.00000 110 D36 0.00543 -0.06185 0.000001000.00000 111 D37 -0.00012 -0.06812 0.000001000.00000 112 D38 0.01739 0.02949 0.000001000.00000 113 D39 0.01651 0.04809 0.000001000.00000 114 D40 0.01096 0.04182 0.000001000.00000 115 D41 0.03252 -0.04002 0.000001000.00000 116 D42 0.03164 -0.02142 0.000001000.00000 117 D43 0.02609 -0.02769 0.000001000.00000 118 D44 -0.10513 0.01382 0.000001000.00000 119 D45 -0.11044 0.01180 0.000001000.00000 120 D46 -0.11373 0.00862 0.000001000.00000 121 D47 -0.10465 0.03390 0.000001000.00000 122 D48 -0.10995 0.03189 0.000001000.00000 123 D49 -0.11325 0.02870 0.000001000.00000 124 D50 -0.12758 0.00656 0.000001000.00000 125 D51 -0.13288 0.00455 0.000001000.00000 126 D52 -0.13618 0.00136 0.000001000.00000 127 D53 -0.01679 0.00211 0.000001000.00000 128 D54 -0.01800 0.01999 0.000001000.00000 129 D55 -0.01106 0.01464 0.000001000.00000 130 D56 -0.01239 -0.00770 0.000001000.00000 131 D57 -0.01360 0.01018 0.000001000.00000 132 D58 -0.00667 0.00483 0.000001000.00000 133 D59 -0.00602 -0.00985 0.000001000.00000 134 D60 -0.00723 0.00803 0.000001000.00000 135 D61 -0.00029 0.00268 0.000001000.00000 136 D62 -0.09255 -0.01193 0.000001000.00000 137 D63 -0.05013 -0.04659 0.000001000.00000 138 D64 -0.06173 0.04376 0.000001000.00000 139 D65 -0.09993 0.01512 0.000001000.00000 140 D66 -0.05751 -0.01955 0.000001000.00000 141 D67 -0.06911 0.07081 0.000001000.00000 142 D68 0.11394 0.04870 0.000001000.00000 143 D69 0.11961 0.02728 0.000001000.00000 144 D70 0.06715 -0.02761 0.000001000.00000 145 D71 0.02959 -0.04034 0.000001000.00000 146 D72 0.00815 0.10691 0.000001000.00000 147 D73 0.00528 0.03926 0.000001000.00000 148 D74 -0.03228 0.02653 0.000001000.00000 149 D75 -0.05373 0.17378 0.000001000.00000 150 D76 0.02280 -0.05597 0.000001000.00000 151 D77 -0.01477 -0.06870 0.000001000.00000 152 D78 -0.03621 0.07854 0.000001000.00000 153 D79 0.10678 -0.03236 0.000001000.00000 154 D80 0.12449 -0.01179 0.000001000.00000 155 D81 0.10422 0.00194 0.000001000.00000 156 D82 0.12193 0.02251 0.000001000.00000 157 D83 0.13277 -0.14062 0.000001000.00000 158 D84 0.15048 -0.12004 0.000001000.00000 159 D85 -0.13507 -0.03082 0.000001000.00000 160 D86 -0.14896 -0.04638 0.000001000.00000 RFO step: Lambda0=1.444578226D-05 Lambda=-1.33338531D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06043733 RMS(Int)= 0.00167553 Iteration 2 RMS(Cart)= 0.00212456 RMS(Int)= 0.00030843 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00030842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63838 -0.00264 0.00000 -0.00037 -0.00006 2.63832 R2 2.82047 -0.00180 0.00000 -0.00589 -0.00601 2.81446 R3 2.08471 -0.00071 0.00000 -0.00220 -0.00220 2.08251 R4 4.08913 0.00119 0.00000 -0.01966 -0.01971 4.06942 R5 2.64460 -0.00253 0.00000 -0.01173 -0.01123 2.63337 R6 2.07935 -0.00067 0.00000 -0.00257 -0.00257 2.07678 R7 2.63120 0.00096 0.00000 0.00542 0.00558 2.63678 R8 2.07752 0.00010 0.00000 0.00052 0.00052 2.07804 R9 2.81012 0.00171 0.00000 0.00851 0.00837 2.81849 R10 2.08207 0.00023 0.00000 0.00070 0.00070 2.08276 R11 4.11619 0.00104 0.00000 0.00651 0.00645 4.12264 R12 2.88013 -0.00193 0.00000 -0.00527 -0.00558 2.87455 R13 2.12196 0.00047 0.00000 0.00307 0.00307 2.12503 R14 2.12883 -0.00011 0.00000 -0.00073 -0.00073 2.12811 R15 2.12617 -0.00073 0.00000 -0.00071 -0.00071 2.12545 R16 2.12948 -0.00075 0.00000 -0.00471 -0.00471 2.12477 R17 2.81421 -0.00099 0.00000 0.00076 0.00077 2.81498 R18 2.66504 -0.00163 0.00000 -0.00488 -0.00457 2.66047 R19 2.30988 -0.00449 0.00000 -0.00768 -0.00768 2.30220 R20 2.66813 -0.00321 0.00000 -0.00377 -0.00426 2.66387 R21 2.06546 -0.00030 0.00000 0.00005 0.00005 2.06551 R22 2.81535 -0.00215 0.00000 -0.01033 -0.01052 2.80483 R23 2.06481 -0.00042 0.00000 -0.00234 -0.00234 2.06247 R24 2.66585 -0.00166 0.00000 -0.00182 -0.00163 2.66421 R25 2.31133 -0.00556 0.00000 -0.00981 -0.00981 2.30152 A1 2.09637 0.00047 0.00000 -0.00695 -0.00717 2.08919 A2 2.10234 -0.00023 0.00000 -0.00056 -0.00053 2.10181 A3 1.60966 -0.00018 0.00000 0.01143 0.01111 1.62077 A4 2.02029 -0.00037 0.00000 -0.00268 -0.00286 2.01743 A5 1.73799 0.00049 0.00000 0.00749 0.00739 1.74538 A6 1.70259 0.00007 0.00000 0.00787 0.00826 1.71085 A7 2.06204 0.00082 0.00000 0.00113 0.00081 2.06285 A8 2.10500 -0.00023 0.00000 -0.00013 -0.00002 2.10498 A9 2.09990 -0.00054 0.00000 0.00154 0.00164 2.10154 A10 2.06023 -0.00064 0.00000 0.00075 0.00019 2.06042 A11 2.10215 -0.00011 0.00000 0.00181 0.00187 2.10402 A12 2.10555 0.00084 0.00000 0.00244 0.00252 2.10807 A13 2.08003 -0.00025 0.00000 0.01021 0.01003 2.09005 A14 2.10767 0.00014 0.00000 -0.00589 -0.00555 2.10212 A15 1.63294 -0.00054 0.00000 -0.02615 -0.02648 1.60646 A16 2.02892 0.00008 0.00000 -0.00208 -0.00222 2.02670 A17 1.74172 0.00034 0.00000 0.00560 0.00555 1.74727 A18 1.68109 0.00030 0.00000 0.01524 0.01557 1.69666 A19 1.97810 -0.00080 0.00000 0.00373 0.00295 1.98105 A20 1.92342 0.00068 0.00000 0.00543 0.00569 1.92911 A21 1.86857 0.00041 0.00000 0.00007 0.00030 1.86886 A22 1.92399 0.00005 0.00000 -0.00575 -0.00569 1.91829 A23 1.90430 -0.00005 0.00000 -0.00100 -0.00061 1.90369 A24 1.86088 -0.00026 0.00000 -0.00278 -0.00291 1.85797 A25 1.98260 0.00044 0.00000 -0.00131 -0.00206 1.98054 A26 1.92131 0.00004 0.00000 0.00256 0.00280 1.92411 A27 1.87851 -0.00026 0.00000 -0.00097 -0.00075 1.87775 A28 1.92077 -0.00031 0.00000 -0.00415 -0.00410 1.91667 A29 1.90568 -0.00013 0.00000 0.00270 0.00310 1.90878 A30 1.84968 0.00022 0.00000 0.00148 0.00137 1.85105 A31 1.90377 0.00001 0.00000 0.00003 -0.00048 1.90329 A32 2.35056 0.00032 0.00000 0.00282 0.00268 2.35325 A33 2.02797 -0.00030 0.00000 -0.00120 -0.00133 2.02664 A34 1.73378 0.00005 0.00000 0.00811 0.00875 1.74253 A35 1.86736 0.00004 0.00000 0.01724 0.01615 1.88351 A36 1.57934 -0.00012 0.00000 -0.00697 -0.00657 1.57277 A37 1.86655 0.00001 0.00000 -0.00156 -0.00173 1.86483 A38 2.09634 0.00007 0.00000 0.00221 0.00220 2.09854 A39 2.20213 -0.00006 0.00000 -0.00919 -0.00913 2.19299 A40 1.88120 -0.00013 0.00000 -0.01314 -0.01417 1.86703 A41 1.74613 0.00005 0.00000 -0.00752 -0.00694 1.73919 A42 1.53228 0.00047 0.00000 0.00675 0.00716 1.53945 A43 1.86664 0.00018 0.00000 0.00251 0.00236 1.86900 A44 2.20209 -0.00016 0.00000 0.00393 0.00393 2.20602 A45 2.10975 -0.00025 0.00000 -0.00038 -0.00028 2.10947 A46 1.90310 0.00042 0.00000 0.00204 0.00107 1.90417 A47 2.35380 0.00002 0.00000 0.00137 0.00121 2.35501 A48 2.02561 -0.00042 0.00000 -0.00154 -0.00169 2.02392 A49 1.88365 -0.00062 0.00000 -0.00116 -0.00124 1.88242 D1 0.57151 0.00065 0.00000 0.03469 0.03463 0.60614 D2 -2.76213 0.00089 0.00000 0.04977 0.04959 -2.71255 D3 -2.96319 0.00017 0.00000 0.00420 0.00428 -2.95890 D4 -0.01364 0.00041 0.00000 0.01928 0.01925 0.00560 D5 -1.21605 0.00011 0.00000 0.02023 0.02060 -1.19546 D6 1.73349 0.00035 0.00000 0.03530 0.03556 1.76905 D7 -0.50952 -0.00032 0.00000 -0.06027 -0.06032 -0.56983 D8 -2.67237 -0.00026 0.00000 -0.05582 -0.05557 -2.72794 D9 1.60244 -0.00039 0.00000 -0.05838 -0.05824 1.54420 D10 3.00745 0.00012 0.00000 -0.03168 -0.03196 2.97550 D11 0.84460 0.00018 0.00000 -0.02723 -0.02721 0.81739 D12 -1.16377 0.00005 0.00000 -0.02979 -0.02988 -1.19365 D13 1.20521 -0.00012 0.00000 -0.04394 -0.04456 1.16065 D14 -0.95765 -0.00006 0.00000 -0.03949 -0.03981 -0.99746 D15 -2.96602 -0.00019 0.00000 -0.04205 -0.04248 -3.00850 D16 3.02820 0.00023 0.00000 -0.05627 -0.05659 2.97160 D17 1.09008 0.00019 0.00000 -0.06281 -0.06314 1.02695 D18 -1.14919 0.00029 0.00000 -0.05451 -0.05472 -1.20391 D19 0.91552 -0.00028 0.00000 -0.05277 -0.05291 0.86261 D20 -1.02259 -0.00032 0.00000 -0.05931 -0.05945 -1.08205 D21 3.02132 -0.00023 0.00000 -0.05101 -0.05104 2.97028 D22 -1.14104 -0.00003 0.00000 -0.05381 -0.05395 -1.19499 D23 -3.07915 -0.00007 0.00000 -0.06035 -0.06049 -3.13964 D24 0.96476 0.00003 0.00000 -0.05206 -0.05208 0.91268 D25 0.00973 -0.00046 0.00000 -0.02086 -0.02087 -0.01114 D26 2.96574 0.00023 0.00000 0.00956 0.00945 2.97518 D27 -2.94040 -0.00073 0.00000 -0.03570 -0.03561 -2.97601 D28 0.01561 -0.00005 0.00000 -0.00528 -0.00530 0.01032 D29 -0.62979 0.00057 0.00000 0.03705 0.03714 -0.59265 D30 2.90994 0.00065 0.00000 0.03108 0.03106 2.94100 D31 1.17302 0.00061 0.00000 0.03018 0.02975 1.20276 D32 2.69776 0.00000 0.00000 0.00665 0.00682 2.70458 D33 -0.04569 0.00007 0.00000 0.00067 0.00074 -0.04495 D34 -1.78262 0.00003 0.00000 -0.00023 -0.00057 -1.78319 D35 0.64033 -0.00047 0.00000 -0.06341 -0.06337 0.57696 D36 2.80573 -0.00047 0.00000 -0.06403 -0.06428 2.74145 D37 -1.46023 -0.00020 0.00000 -0.06448 -0.06461 -1.52484 D38 -2.88185 -0.00053 0.00000 -0.05871 -0.05844 -2.94029 D39 -0.71645 -0.00053 0.00000 -0.05934 -0.05936 -0.77581 D40 1.30078 -0.00025 0.00000 -0.05978 -0.05969 1.24109 D41 -1.09983 0.00003 0.00000 -0.03874 -0.03814 -1.13797 D42 1.06557 0.00003 0.00000 -0.03937 -0.03905 1.02651 D43 3.08279 0.00030 0.00000 -0.03981 -0.03939 3.04341 D44 -0.98014 0.00006 0.00000 -0.06897 -0.06863 -1.04877 D45 -2.92755 -0.00012 0.00000 -0.06444 -0.06401 -2.99156 D46 1.24407 0.00004 0.00000 -0.06483 -0.06458 1.17949 D47 1.12167 -0.00026 0.00000 -0.06368 -0.06359 1.05808 D48 -0.82574 -0.00044 0.00000 -0.05915 -0.05898 -0.88471 D49 -2.93730 -0.00028 0.00000 -0.05954 -0.05955 -2.99684 D50 -3.10068 -0.00003 0.00000 -0.06074 -0.06054 3.12197 D51 1.23510 -0.00021 0.00000 -0.05621 -0.05593 1.17917 D52 -0.87646 -0.00005 0.00000 -0.05660 -0.05650 -0.93296 D53 -0.07806 0.00010 0.00000 0.07087 0.07086 -0.00720 D54 2.08508 0.00023 0.00000 0.07006 0.06988 2.15496 D55 -2.17471 0.00024 0.00000 0.07106 0.07099 -2.10372 D56 -2.24315 -0.00025 0.00000 0.06540 0.06560 -2.17755 D57 -0.08000 -0.00012 0.00000 0.06460 0.06461 -0.01539 D58 1.94339 -0.00011 0.00000 0.06559 0.06572 2.00911 D59 2.00210 0.00007 0.00000 0.07265 0.07270 2.07480 D60 -2.11794 0.00020 0.00000 0.07184 0.07172 -2.04622 D61 -0.09455 0.00021 0.00000 0.07284 0.07283 -0.02172 D62 -1.89806 -0.00007 0.00000 -0.03708 -0.03625 -1.93432 D63 0.04069 -0.00001 0.00000 -0.01566 -0.01575 0.02493 D64 2.70875 0.00002 0.00000 -0.03424 -0.03428 2.67447 D65 1.29203 -0.00091 0.00000 -0.08246 -0.08178 1.21025 D66 -3.05240 -0.00084 0.00000 -0.06104 -0.06128 -3.11369 D67 -0.38434 -0.00082 0.00000 -0.07962 -0.07981 -0.46415 D68 -0.02051 -0.00009 0.00000 -0.02218 -0.02189 -0.04240 D69 3.08265 0.00059 0.00000 0.01390 0.01420 3.09685 D70 -0.06257 0.00010 0.00000 0.07307 0.07317 0.01060 D71 1.80170 0.00019 0.00000 0.06020 0.06051 1.86221 D72 -1.81885 -0.00035 0.00000 0.07289 0.07333 -1.74552 D73 -1.90726 0.00002 0.00000 0.05768 0.05747 -1.84978 D74 -0.04298 0.00011 0.00000 0.04481 0.04481 0.00182 D75 2.61965 -0.00042 0.00000 0.05750 0.05763 2.67727 D76 1.74492 -0.00005 0.00000 0.07351 0.07314 1.81806 D77 -2.67400 0.00004 0.00000 0.06064 0.06047 -2.61352 D78 -0.01136 -0.00050 0.00000 0.07333 0.07329 0.06193 D79 1.99075 -0.00022 0.00000 -0.07666 -0.07749 1.91326 D80 -1.10800 -0.00108 0.00000 -0.13494 -0.13564 -1.24364 D81 0.03201 -0.00016 0.00000 -0.06008 -0.06000 -0.02799 D82 -3.06673 -0.00102 0.00000 -0.11837 -0.11815 3.09831 D83 -2.66123 0.00032 0.00000 -0.07333 -0.07330 -2.73453 D84 0.52322 -0.00054 0.00000 -0.13161 -0.13145 0.39176 D85 -0.00642 0.00017 0.00000 0.05023 0.04999 0.04358 D86 3.10137 0.00086 0.00000 0.09627 0.09585 -3.08597 Item Value Threshold Converged? Maximum Force 0.005559 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.333102 0.001800 NO RMS Displacement 0.060332 0.001200 NO Predicted change in Energy=-8.583756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.307181 -0.832476 0.987001 2 6 0 -3.042423 -0.860155 0.396386 3 6 0 -2.444977 0.353744 0.062618 4 6 0 -3.152065 1.527462 0.325946 5 6 0 -4.638820 1.538167 0.207791 6 6 0 -5.286904 0.214511 0.584365 7 1 0 -2.465768 -1.794658 0.352376 8 1 0 -4.740414 -1.747942 1.421365 9 1 0 -2.652741 2.507597 0.257044 10 1 0 -5.077570 2.368892 0.825795 11 1 0 -4.883583 1.775568 -0.865491 12 1 0 -6.040220 0.378152 1.403375 13 1 0 -5.864804 -0.181230 -0.295209 14 1 0 -1.393619 0.389915 -0.257657 15 6 0 -4.843427 0.367618 3.481971 16 6 0 -3.556526 0.038139 2.807952 17 6 0 -2.941032 1.263517 2.481218 18 6 0 -3.842480 2.343917 2.953593 19 8 0 -4.996941 1.766549 3.520618 20 1 0 -3.035727 -0.894022 3.041490 21 1 0 -1.870338 1.439258 2.363276 22 8 0 -3.793229 3.560754 2.967221 23 8 0 -5.742316 -0.284591 3.982776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396140 0.000000 3 C 2.393618 1.393518 0.000000 4 C 2.709354 2.391171 1.395324 0.000000 5 C 2.517360 2.887213 2.497375 1.491481 0.000000 6 C 1.489347 2.495585 2.892777 2.519556 1.521146 7 H 2.172405 1.098983 2.167954 3.392372 3.981304 8 H 1.102017 2.172999 3.395926 3.801457 3.504511 9 H 3.798170 3.393084 2.172567 1.102150 2.210595 10 H 3.296702 3.840959 3.402030 2.159959 1.124516 11 H 3.250517 3.453873 2.971493 2.116420 1.126145 12 H 2.154626 3.396207 3.837187 3.289865 2.176919 13 H 2.119993 2.984138 3.479864 3.265642 2.170800 14 H 3.395918 2.170023 1.099653 2.174106 3.473680 15 C 2.820046 3.777814 4.176689 3.763833 3.483145 16 C 2.153443 2.624288 2.978591 2.922675 3.190969 17 C 2.914144 2.977715 2.631232 2.181605 2.850682 18 C 3.764692 4.176779 3.777769 2.836865 2.970323 19 O 3.694579 4.525544 4.523969 3.696844 3.339945 20 H 2.416880 2.645330 3.283228 3.640234 4.063902 21 H 3.604596 3.244956 2.607983 2.408592 3.510041 22 O 4.846224 5.168882 4.532043 3.394363 3.524250 23 O 3.366669 4.525804 5.162128 4.833772 4.334820 6 7 8 9 10 6 C 0.000000 7 H 3.471223 0.000000 8 H 2.202372 2.513749 0.000000 9 H 3.507734 4.307371 4.880946 0.000000 10 H 2.177951 4.937690 4.173333 2.494496 0.000000 11 H 2.168329 4.480574 4.203015 2.602423 1.802808 12 H 1.124741 4.313051 2.492007 4.162166 2.285463 13 H 1.124380 3.817847 2.581757 4.225177 2.894739 14 H 3.987159 2.508786 4.311681 2.516919 4.319920 15 C 2.935342 4.485874 2.955047 4.447332 3.333945 16 C 2.823058 3.252499 2.552313 3.663630 3.416860 17 C 3.193992 3.756365 3.664690 2.564722 2.920115 18 C 3.497710 5.078333 4.460642 2.951888 2.460405 19 O 3.333839 5.396924 4.101746 4.085993 2.762496 20 H 3.511995 2.892635 2.501988 4.412576 4.441287 21 H 4.041962 3.854409 4.391216 2.487914 3.676193 22 O 4.371089 6.105736 5.609732 3.123285 2.766906 23 O 3.464925 5.118191 3.115450 5.587743 4.177247 11 12 13 14 15 11 H 0.000000 12 H 2.904881 0.000000 13 H 2.262095 1.796906 0.000000 14 H 3.803859 4.934579 4.507672 0.000000 15 C 4.569941 2.398538 3.951144 5.087877 0.000000 16 C 4.274801 2.873531 3.873742 3.768272 1.489621 17 C 3.903353 3.398615 4.283023 3.264828 2.328787 18 C 3.999040 3.331287 4.584853 4.486331 2.277463 19 O 4.387583 2.738393 4.371220 5.399482 1.407859 20 H 5.079939 3.650866 4.432303 3.902485 2.248007 21 H 4.429186 4.408545 5.064512 2.863158 3.352484 22 O 4.366400 4.198040 5.379342 5.119784 3.400588 23 O 5.337357 2.679792 4.280987 6.111252 1.218272 16 17 18 19 20 16 C 0.000000 17 C 1.409659 0.000000 18 C 2.328002 1.484255 0.000000 19 O 2.360104 2.357998 1.409841 0.000000 20 H 1.093021 2.231108 3.338087 3.339844 0.000000 21 H 2.236985 1.091412 2.248605 3.349956 2.694866 22 O 3.534150 2.497947 1.217910 2.230323 4.519331 23 O 2.502408 3.535323 3.402595 2.230774 2.929684 21 22 23 21 H 0.000000 22 O 2.926261 0.000000 23 O 4.537252 4.429106 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373981 -1.348820 0.106583 2 6 0 -2.304741 -0.671532 -0.683465 3 6 0 -2.297154 0.721790 -0.661359 4 6 0 -1.367547 1.359989 0.160506 5 6 0 -0.976469 0.737392 1.458175 6 6 0 -0.975059 -0.783401 1.425414 7 1 0 -2.907818 -1.212828 -1.425800 8 1 0 -1.229306 -2.435171 -0.008970 9 1 0 -1.195562 2.444995 0.071518 10 1 0 0.030082 1.114240 1.788899 11 1 0 -1.717742 1.088163 2.229976 12 1 0 0.037840 -1.170299 1.724391 13 1 0 -1.696461 -1.173554 2.194563 14 1 0 -2.901179 1.295516 -1.379154 15 6 0 1.417228 -1.140607 -0.237596 16 6 0 0.286407 -0.694568 -1.098564 17 6 0 0.298706 0.715019 -1.091299 18 6 0 1.433136 1.136793 -0.232121 19 8 0 2.063919 -0.008867 0.294402 20 1 0 -0.060227 -1.324369 -1.921904 21 1 0 -0.082560 1.370024 -1.876655 22 8 0 1.918607 2.207074 0.087442 23 8 0 1.877446 -2.221839 0.083843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213759 0.8796216 0.6757720 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6385147036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998735 -0.033696 0.001212 0.037309 Ang= -5.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501967459444E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236827 -0.000200680 -0.000282097 2 6 -0.001077262 -0.002328141 0.001118127 3 6 -0.000144510 0.002874012 -0.002045013 4 6 -0.000787921 -0.000118467 0.001106690 5 6 0.001875621 0.000451218 -0.000313191 6 6 -0.000422000 0.000676220 0.001267935 7 1 0.000134338 -0.000506691 -0.000272685 8 1 0.000203752 -0.000308470 0.000389136 9 1 -0.000402095 -0.000002324 -0.000403996 10 1 0.000937795 -0.000230373 0.000050622 11 1 -0.000133285 0.000361491 0.000005628 12 1 0.000016684 -0.000261299 -0.000117458 13 1 -0.000092009 -0.000367473 -0.001014094 14 1 -0.000018890 0.000071608 0.000386372 15 6 0.002999903 0.001275677 -0.001867747 16 6 0.000144285 -0.001474983 0.001292196 17 6 0.000441834 -0.000428612 -0.003324546 18 6 -0.000666163 -0.003080716 0.000128313 19 8 -0.000280092 0.000611887 0.001107814 20 1 -0.000113922 -0.000238876 -0.000123056 21 1 0.000763434 0.000068300 0.001674071 22 8 0.000141496 0.006202081 -0.000707649 23 8 -0.003757818 -0.003045391 0.001944627 ------------------------------------------------------------------- Cartesian Forces: Max 0.006202081 RMS 0.001437237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006194423 RMS 0.000811314 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10583 -0.00068 0.00282 0.00635 0.01201 Eigenvalues --- 0.01358 0.01749 0.01968 0.02163 0.02774 Eigenvalues --- 0.02941 0.03368 0.03443 0.03590 0.03984 Eigenvalues --- 0.04688 0.04877 0.05034 0.05493 0.06786 Eigenvalues --- 0.07206 0.07485 0.07631 0.07833 0.08474 Eigenvalues --- 0.08597 0.09096 0.09564 0.10131 0.10515 Eigenvalues --- 0.11955 0.13387 0.13583 0.14809 0.15774 Eigenvalues --- 0.16073 0.20312 0.22304 0.24503 0.25011 Eigenvalues --- 0.26007 0.27369 0.27981 0.30359 0.31074 Eigenvalues --- 0.34936 0.36306 0.37181 0.37226 0.37231 Eigenvalues --- 0.37233 0.37235 0.37253 0.37261 0.37269 Eigenvalues --- 0.37405 0.37539 0.37745 0.44555 0.52784 Eigenvalues --- 0.59238 0.80378 1.007301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59528 0.55950 0.17324 -0.15714 -0.14467 D83 R1 R5 D2 D84 1 -0.14241 -0.13405 0.12013 -0.11981 -0.11241 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14695 -0.13405 -0.00020 -0.10583 2 R2 -0.05183 -0.03598 0.00083 -0.00068 3 R3 -0.00052 -0.00345 -0.00068 0.00282 4 R4 -0.40043 0.55950 -0.00069 0.00635 5 R5 -0.08718 0.12013 0.00061 0.01201 6 R6 -0.00047 -0.00131 0.00034 0.01358 7 R7 0.05729 -0.15714 -0.00005 0.01749 8 R8 -0.00048 -0.00134 -0.00003 0.01968 9 R9 0.05271 -0.03549 0.00071 0.02163 10 R10 -0.00052 -0.00359 -0.00022 0.02774 11 R11 -0.43646 0.59528 -0.00005 0.02941 12 R12 0.00797 -0.01455 -0.00002 0.03368 13 R13 -0.00088 -0.00016 -0.00005 0.03443 14 R14 -0.00091 0.00217 -0.00039 0.03590 15 R15 -0.00089 0.00474 0.00013 0.03984 16 R16 -0.00088 0.00296 -0.00040 0.04688 17 R17 0.00667 -0.01545 0.00025 0.04877 18 R18 0.01900 -0.01437 0.00007 0.05034 19 R19 0.00065 0.00010 0.00027 0.05493 20 R20 0.10520 -0.14467 0.00042 0.06786 21 R21 -0.00037 -0.00612 0.00081 0.07206 22 R22 -0.01469 -0.00742 -0.00026 0.07485 23 R23 -0.00035 -0.01295 0.00025 0.07631 24 R24 0.00045 -0.00907 0.00022 0.07833 25 R25 0.00066 0.00041 -0.00010 0.08474 26 A1 -0.00620 0.02809 0.00043 0.08597 27 A2 -0.02450 -0.00587 -0.00004 0.09096 28 A3 0.01052 -0.04180 0.00026 0.09564 29 A4 0.03111 0.01518 0.00038 0.10131 30 A5 -0.01776 -0.01551 -0.00022 0.10515 31 A6 0.00402 -0.03424 -0.00009 0.11955 32 A7 0.04027 0.01183 -0.00115 0.13387 33 A8 -0.02206 0.00281 -0.00017 0.13583 34 A9 -0.01827 -0.01890 -0.00033 0.14809 35 A10 -0.04280 0.00284 -0.00002 0.15774 36 A11 0.01901 -0.02615 0.00020 0.16073 37 A12 0.02311 0.02021 0.00062 0.20312 38 A13 0.00493 0.02945 0.00135 0.22304 39 A14 0.02341 0.01607 0.00073 0.24503 40 A15 -0.02108 -0.02348 -0.00007 0.25011 41 A16 -0.02752 -0.00708 -0.00052 0.26007 42 A17 -0.00257 -0.03558 0.00055 0.27369 43 A18 0.02391 -0.04130 0.00137 0.27981 44 A19 0.03858 0.02033 -0.00238 0.30359 45 A20 -0.01733 -0.00827 0.00026 0.31074 46 A21 -0.00578 -0.01311 0.00138 0.34936 47 A22 -0.01215 0.00828 0.00079 0.36306 48 A23 -0.01079 -0.01340 -0.00047 0.37181 49 A24 0.00579 0.00446 0.00040 0.37226 50 A25 -0.04024 0.00289 0.00027 0.37231 51 A26 0.01450 0.00952 -0.00070 0.37233 52 A27 0.00954 -0.00852 -0.00008 0.37235 53 A28 0.01058 0.00847 0.00029 0.37253 54 A29 0.01259 -0.00804 0.00052 0.37261 55 A30 -0.00467 -0.00550 -0.00054 0.37269 56 A31 0.01282 -0.00290 0.00076 0.37405 57 A32 -0.00818 0.00116 -0.00060 0.37539 58 A33 -0.00463 0.00169 0.00049 0.37745 59 A34 0.06279 -0.06323 -0.00087 0.44555 60 A35 0.02607 -0.01314 -0.00028 0.52784 61 A36 -0.05690 -0.01769 0.00219 0.59238 62 A37 -0.03972 0.02217 -0.00059 0.80378 63 A38 0.00941 0.01016 0.00877 1.00730 64 A39 0.01980 0.01531 0.000001000.00000 65 A40 0.01192 -0.03380 0.000001000.00000 66 A41 -0.04554 -0.00023 0.000001000.00000 67 A42 0.05011 -0.09564 0.000001000.00000 68 A43 0.02031 0.01114 0.000001000.00000 69 A44 -0.02915 0.03473 0.000001000.00000 70 A45 -0.00315 0.01928 0.000001000.00000 71 A46 -0.00921 -0.00136 0.000001000.00000 72 A47 0.00320 0.01345 0.000001000.00000 73 A48 0.00622 -0.01174 0.000001000.00000 74 A49 0.02210 -0.02727 0.000001000.00000 75 D1 0.08461 -0.09085 0.000001000.00000 76 D2 0.08251 -0.11981 0.000001000.00000 77 D3 0.09313 0.01351 0.000001000.00000 78 D4 0.09103 -0.01545 0.000001000.00000 79 D5 0.10019 -0.05299 0.000001000.00000 80 D6 0.09809 -0.08195 0.000001000.00000 81 D7 0.00147 0.08583 0.000001000.00000 82 D8 0.00591 0.06529 0.000001000.00000 83 D9 -0.00146 0.07157 0.000001000.00000 84 D10 0.00590 -0.00851 0.000001000.00000 85 D11 0.01035 -0.02906 0.000001000.00000 86 D12 0.00298 -0.02278 0.000001000.00000 87 D13 0.00147 0.03459 0.000001000.00000 88 D14 0.00591 0.01405 0.000001000.00000 89 D15 -0.00146 0.02033 0.000001000.00000 90 D16 -0.11266 0.02626 0.000001000.00000 91 D17 -0.10335 0.03232 0.000001000.00000 92 D18 -0.10799 0.02637 0.000001000.00000 93 D19 -0.10586 0.00974 0.000001000.00000 94 D20 -0.09654 0.01580 0.000001000.00000 95 D21 -0.10118 0.00985 0.000001000.00000 96 D22 -0.13502 0.00717 0.000001000.00000 97 D23 -0.12570 0.01323 0.000001000.00000 98 D24 -0.13035 0.00728 0.000001000.00000 99 D25 -0.09550 0.00390 0.000001000.00000 100 D26 -0.09852 -0.01660 0.000001000.00000 101 D27 -0.09299 0.03052 0.000001000.00000 102 D28 -0.09600 0.01002 0.000001000.00000 103 D29 0.07546 0.08725 0.000001000.00000 104 D30 0.07916 -0.02338 0.000001000.00000 105 D31 0.06076 0.03680 0.000001000.00000 106 D32 0.07888 0.11211 0.000001000.00000 107 D33 0.08258 0.00148 0.000001000.00000 108 D34 0.06418 0.06166 0.000001000.00000 109 D35 0.00996 -0.08102 0.000001000.00000 110 D36 0.00920 -0.06136 0.000001000.00000 111 D37 0.00382 -0.06772 0.000001000.00000 112 D38 0.01719 0.02961 0.000001000.00000 113 D39 0.01642 0.04927 0.000001000.00000 114 D40 0.01104 0.04291 0.000001000.00000 115 D41 0.03513 -0.03955 0.000001000.00000 116 D42 0.03436 -0.01989 0.000001000.00000 117 D43 0.02898 -0.02625 0.000001000.00000 118 D44 -0.09945 0.01120 0.000001000.00000 119 D45 -0.10721 0.00936 0.000001000.00000 120 D46 -0.11001 0.00695 0.000001000.00000 121 D47 -0.09959 0.03081 0.000001000.00000 122 D48 -0.10734 0.02897 0.000001000.00000 123 D49 -0.11015 0.02656 0.000001000.00000 124 D50 -0.12246 0.00372 0.000001000.00000 125 D51 -0.13022 0.00189 0.000001000.00000 126 D52 -0.13303 -0.00052 0.000001000.00000 127 D53 -0.01907 0.00091 0.000001000.00000 128 D54 -0.02119 0.02195 0.000001000.00000 129 D55 -0.01361 0.01553 0.000001000.00000 130 D56 -0.01525 -0.00959 0.000001000.00000 131 D57 -0.01738 0.01145 0.000001000.00000 132 D58 -0.00980 0.00503 0.000001000.00000 133 D59 -0.00914 -0.01194 0.000001000.00000 134 D60 -0.01126 0.00911 0.000001000.00000 135 D61 -0.00369 0.00269 0.000001000.00000 136 D62 -0.08819 -0.01126 0.000001000.00000 137 D63 -0.04714 -0.04386 0.000001000.00000 138 D64 -0.06113 0.04544 0.000001000.00000 139 D65 -0.09556 0.01421 0.000001000.00000 140 D66 -0.05451 -0.01838 0.000001000.00000 141 D67 -0.06850 0.07091 0.000001000.00000 142 D68 0.11274 0.04510 0.000001000.00000 143 D69 0.11854 0.02498 0.000001000.00000 144 D70 0.06745 -0.03212 0.000001000.00000 145 D71 0.02945 -0.04164 0.000001000.00000 146 D72 0.00472 0.10592 0.000001000.00000 147 D73 0.00280 0.03520 0.000001000.00000 148 D74 -0.03520 0.02567 0.000001000.00000 149 D75 -0.05993 0.17324 0.000001000.00000 150 D76 0.02303 -0.05863 0.000001000.00000 151 D77 -0.01497 -0.06816 0.000001000.00000 152 D78 -0.03970 0.07940 0.000001000.00000 153 D79 0.10770 -0.03309 0.000001000.00000 154 D80 0.12589 -0.00310 0.000001000.00000 155 D81 0.10662 0.00044 0.000001000.00000 156 D82 0.12481 0.03044 0.000001000.00000 157 D83 0.13858 -0.14241 0.000001000.00000 158 D84 0.15677 -0.11241 0.000001000.00000 159 D85 -0.13555 -0.02904 0.000001000.00000 160 D86 -0.14988 -0.05288 0.000001000.00000 RFO step: Lambda0=3.966568290D-07 Lambda=-1.39227221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08718928 RMS(Int)= 0.00762359 Iteration 2 RMS(Cart)= 0.00729209 RMS(Int)= 0.00087403 Iteration 3 RMS(Cart)= 0.00007683 RMS(Int)= 0.00087065 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63832 -0.00026 0.00000 -0.00525 -0.00523 2.63309 R2 2.81446 0.00058 0.00000 -0.00562 -0.00517 2.80929 R3 2.08251 0.00033 0.00000 0.00017 0.00017 2.08268 R4 4.06942 0.00019 0.00000 0.02575 0.02579 4.09521 R5 2.63337 0.00272 0.00000 0.00940 0.00954 2.64291 R6 2.07678 0.00051 0.00000 0.00212 0.00212 2.07890 R7 2.63678 -0.00058 0.00000 -0.02241 -0.02229 2.61449 R8 2.07804 -0.00013 0.00000 -0.00115 -0.00115 2.07690 R9 2.81849 -0.00213 0.00000 -0.02199 -0.02218 2.79631 R10 2.08276 -0.00016 0.00000 -0.00085 -0.00085 2.08191 R11 4.12264 -0.00017 0.00000 0.00052 0.00023 4.12287 R12 2.87455 0.00098 0.00000 0.00730 0.00752 2.88207 R13 2.12503 -0.00051 0.00000 0.00113 0.00113 2.12616 R14 2.12811 0.00010 0.00000 -0.00042 -0.00042 2.12769 R15 2.12545 -0.00013 0.00000 -0.00203 -0.00203 2.12342 R16 2.12477 0.00097 0.00000 0.00824 0.00824 2.13301 R17 2.81498 0.00053 0.00000 -0.01165 -0.01187 2.80310 R18 2.66047 0.00183 0.00000 0.00238 0.00180 2.66227 R19 2.30220 0.00520 0.00000 0.00957 0.00957 2.31177 R20 2.66387 0.00179 0.00000 -0.00279 -0.00274 2.66113 R21 2.06551 0.00012 0.00000 -0.00084 -0.00084 2.06467 R22 2.80483 0.00215 0.00000 0.00599 0.00647 2.81130 R23 2.06247 0.00058 0.00000 0.00245 0.00245 2.06492 R24 2.66421 0.00136 0.00000 -0.00172 -0.00187 2.66235 R25 2.30152 0.00619 0.00000 0.01343 0.01343 2.31494 A1 2.08919 -0.00031 0.00000 -0.01402 -0.01527 2.07392 A2 2.10181 -0.00010 0.00000 0.01127 0.01158 2.11339 A3 1.62077 0.00075 0.00000 0.01529 0.01577 1.63654 A4 2.01743 0.00044 0.00000 0.00890 0.00982 2.02725 A5 1.74538 -0.00076 0.00000 -0.00241 -0.00310 1.74228 A6 1.71085 -0.00010 0.00000 -0.02860 -0.02847 1.68238 A7 2.06285 -0.00054 0.00000 -0.00763 -0.00889 2.05396 A8 2.10498 0.00023 0.00000 0.00857 0.00909 2.11407 A9 2.10154 0.00033 0.00000 0.00321 0.00365 2.10519 A10 2.06042 0.00027 0.00000 0.01017 0.00895 2.06937 A11 2.10402 -0.00010 0.00000 -0.00833 -0.00791 2.09612 A12 2.10807 -0.00020 0.00000 -0.00646 -0.00615 2.10192 A13 2.09005 -0.00001 0.00000 0.02343 0.02210 2.11215 A14 2.10212 0.00011 0.00000 0.00028 0.00009 2.10221 A15 1.60646 0.00058 0.00000 0.01390 0.01503 1.62148 A16 2.02670 -0.00019 0.00000 -0.01956 -0.01802 2.00868 A17 1.74727 -0.00049 0.00000 -0.04933 -0.05056 1.69671 A18 1.69666 0.00015 0.00000 0.02482 0.02459 1.72125 A19 1.98105 0.00050 0.00000 0.00279 -0.00255 1.97850 A20 1.92911 -0.00070 0.00000 -0.03137 -0.02965 1.89946 A21 1.86886 -0.00009 0.00000 0.01818 0.01955 1.88841 A22 1.91829 0.00023 0.00000 0.00179 0.00300 1.92129 A23 1.90369 -0.00007 0.00000 0.01149 0.01289 1.91658 A24 1.85797 0.00010 0.00000 -0.00209 -0.00273 1.85524 A25 1.98054 0.00001 0.00000 -0.00005 -0.00458 1.97597 A26 1.92411 -0.00022 0.00000 -0.00733 -0.00604 1.91807 A27 1.87775 0.00003 0.00000 -0.02139 -0.02024 1.85751 A28 1.91667 0.00022 0.00000 0.02078 0.02245 1.93912 A29 1.90878 -0.00014 0.00000 -0.01399 -0.01333 1.89545 A30 1.85105 0.00010 0.00000 0.02251 0.02187 1.87292 A31 1.90329 -0.00010 0.00000 0.00073 -0.00022 1.90307 A32 2.35325 -0.00030 0.00000 -0.00041 -0.00032 2.35293 A33 2.02664 0.00040 0.00000 -0.00022 -0.00016 2.02648 A34 1.74253 -0.00014 0.00000 -0.00144 -0.00114 1.74139 A35 1.88351 -0.00029 0.00000 0.00227 0.00122 1.88473 A36 1.57277 0.00021 0.00000 -0.02622 -0.02560 1.54717 A37 1.86483 0.00010 0.00000 0.00335 0.00292 1.86775 A38 2.09854 -0.00011 0.00000 0.00481 0.00441 2.10295 A39 2.19299 0.00011 0.00000 0.00645 0.00694 2.19993 A40 1.86703 0.00026 0.00000 -0.00363 -0.00540 1.86163 A41 1.73919 -0.00053 0.00000 -0.04075 -0.04009 1.69910 A42 1.53945 0.00047 0.00000 0.06335 0.06408 1.60353 A43 1.86900 0.00024 0.00000 0.00060 0.00007 1.86907 A44 2.20602 -0.00028 0.00000 -0.01235 -0.01221 2.19381 A45 2.10947 -0.00010 0.00000 -0.00122 -0.00113 2.10834 A46 1.90417 -0.00078 0.00000 -0.00454 -0.00530 1.89887 A47 2.35501 0.00011 0.00000 0.00237 0.00108 2.35609 A48 2.02392 0.00067 0.00000 0.00326 0.00194 2.02586 A49 1.88242 0.00057 0.00000 0.00364 0.00267 1.88508 D1 0.60614 -0.00030 0.00000 -0.00794 -0.00830 0.59784 D2 -2.71255 -0.00015 0.00000 0.01874 0.01842 -2.69412 D3 -2.95890 -0.00013 0.00000 0.01067 0.01075 -2.94815 D4 0.00560 0.00001 0.00000 0.03735 0.03747 0.04307 D5 -1.19546 0.00019 0.00000 -0.01167 -0.01106 -1.20652 D6 1.76905 0.00034 0.00000 0.01501 0.01566 1.78471 D7 -0.56983 -0.00006 0.00000 -0.11842 -0.11792 -0.68775 D8 -2.72794 -0.00019 0.00000 -0.14005 -0.13940 -2.86734 D9 1.54420 -0.00020 0.00000 -0.15103 -0.15099 1.39321 D10 2.97550 -0.00010 0.00000 -0.13707 -0.13684 2.83865 D11 0.81739 -0.00023 0.00000 -0.15869 -0.15833 0.65906 D12 -1.19365 -0.00025 0.00000 -0.16967 -0.16992 -1.36358 D13 1.16065 0.00029 0.00000 -0.10560 -0.10533 1.05532 D14 -0.99746 0.00016 0.00000 -0.12722 -0.12682 -1.12427 D15 -3.00850 0.00014 0.00000 -0.13820 -0.13841 3.13628 D16 2.97160 -0.00009 0.00000 -0.05775 -0.05792 2.91368 D17 1.02695 -0.00004 0.00000 -0.06154 -0.06103 0.96592 D18 -1.20391 -0.00017 0.00000 -0.05831 -0.05852 -1.26243 D19 0.86261 0.00018 0.00000 -0.04653 -0.04541 0.81720 D20 -1.08205 0.00022 0.00000 -0.05032 -0.04852 -1.13057 D21 2.97028 0.00009 0.00000 -0.04709 -0.04601 2.92427 D22 -1.19499 -0.00006 0.00000 -0.04739 -0.04737 -1.24236 D23 -3.13964 -0.00002 0.00000 -0.05118 -0.05048 3.09306 D24 0.91268 -0.00015 0.00000 -0.04795 -0.04797 0.86471 D25 -0.01114 0.00015 0.00000 0.05328 0.05350 0.04236 D26 2.97518 -0.00016 0.00000 0.01943 0.01967 2.99485 D27 -2.97601 0.00001 0.00000 0.02609 0.02634 -2.94967 D28 0.01032 -0.00029 0.00000 -0.00776 -0.00749 0.00283 D29 -0.59265 -0.00027 0.00000 0.01654 0.01737 -0.57528 D30 2.94100 0.00006 0.00000 0.00870 0.00882 2.94982 D31 1.20276 -0.00049 0.00000 -0.02869 -0.02908 1.17368 D32 2.70458 0.00003 0.00000 0.05064 0.05148 2.75606 D33 -0.04495 0.00035 0.00000 0.04280 0.04293 -0.00202 D34 -1.78319 -0.00019 0.00000 0.00541 0.00502 -1.77817 D35 0.57696 0.00016 0.00000 -0.14168 -0.14185 0.43511 D36 2.74145 0.00029 0.00000 -0.16163 -0.16217 2.57928 D37 -1.52484 -0.00001 0.00000 -0.17020 -0.17017 -1.69501 D38 -2.94029 -0.00009 0.00000 -0.13035 -0.13037 -3.07066 D39 -0.77581 0.00005 0.00000 -0.15030 -0.15069 -0.92649 D40 1.24109 -0.00025 0.00000 -0.15887 -0.15869 1.08240 D41 -1.13797 -0.00023 0.00000 -0.13450 -0.13383 -1.27180 D42 1.02651 -0.00010 0.00000 -0.15445 -0.15415 0.87237 D43 3.04341 -0.00039 0.00000 -0.16302 -0.16215 2.88126 D44 -1.04877 0.00018 0.00000 -0.04712 -0.04745 -1.09622 D45 -2.99156 0.00005 0.00000 -0.03062 -0.03079 -3.02236 D46 1.17949 0.00010 0.00000 -0.03807 -0.03721 1.14228 D47 1.05808 0.00022 0.00000 -0.02716 -0.02903 1.02906 D48 -0.88471 0.00010 0.00000 -0.01067 -0.01237 -0.89708 D49 -2.99684 0.00015 0.00000 -0.01812 -0.01879 -3.01563 D50 3.12197 -0.00005 0.00000 -0.05268 -0.05369 3.06828 D51 1.17917 -0.00018 0.00000 -0.03618 -0.03703 1.14214 D52 -0.93296 -0.00012 0.00000 -0.04363 -0.04345 -0.97641 D53 -0.00720 -0.00002 0.00000 0.17965 0.17965 0.17245 D54 2.15496 -0.00013 0.00000 0.18591 0.18566 2.34062 D55 -2.10372 0.00003 0.00000 0.21680 0.21718 -1.88654 D56 -2.17755 0.00035 0.00000 0.21748 0.21794 -1.95961 D57 -0.01539 0.00024 0.00000 0.22374 0.22394 0.20856 D58 2.00911 0.00040 0.00000 0.25463 0.25547 2.26458 D59 2.07480 0.00015 0.00000 0.21238 0.21200 2.28681 D60 -2.04622 0.00004 0.00000 0.21863 0.21801 -1.82821 D61 -0.02172 0.00019 0.00000 0.24952 0.24953 0.22781 D62 -1.93432 0.00021 0.00000 -0.06710 -0.06605 -2.00036 D63 0.02493 -0.00013 0.00000 -0.06415 -0.06426 -0.03933 D64 2.67447 0.00008 0.00000 -0.03639 -0.03612 2.63835 D65 1.21025 0.00016 0.00000 -0.11313 -0.11232 1.09793 D66 -3.11369 -0.00018 0.00000 -0.11019 -0.11054 3.05896 D67 -0.46415 0.00002 0.00000 -0.08243 -0.08239 -0.54654 D68 -0.04240 0.00024 0.00000 0.08264 0.08311 0.04071 D69 3.09685 0.00029 0.00000 0.11900 0.11966 -3.06668 D70 0.01060 0.00010 0.00000 0.06793 0.06754 0.07814 D71 1.86221 -0.00029 0.00000 0.02095 0.02061 1.88282 D72 -1.74552 -0.00061 0.00000 -0.00728 -0.00716 -1.75269 D73 -1.84978 0.00034 0.00000 0.06718 0.06707 -1.78271 D74 0.00182 -0.00005 0.00000 0.02020 0.02014 0.02197 D75 2.67727 -0.00037 0.00000 -0.00803 -0.00763 2.66965 D76 1.81806 0.00020 0.00000 0.03815 0.03793 1.85598 D77 -2.61352 -0.00019 0.00000 -0.00882 -0.00900 -2.62252 D78 0.06193 -0.00051 0.00000 -0.03705 -0.03677 0.02515 D79 1.91326 0.00037 0.00000 0.01005 0.00898 1.92224 D80 -1.24364 0.00031 0.00000 0.10493 0.10400 -1.13964 D81 -0.02799 0.00022 0.00000 0.02995 0.03023 0.00224 D82 3.09831 0.00017 0.00000 0.12483 0.12525 -3.05963 D83 -2.73453 0.00058 0.00000 0.05992 0.05995 -2.67458 D84 0.39176 0.00053 0.00000 0.15480 0.15497 0.54674 D85 0.04358 -0.00030 0.00000 -0.07022 -0.07048 -0.02690 D86 -3.08597 -0.00025 0.00000 -0.14493 -0.14527 3.05195 Item Value Threshold Converged? Maximum Force 0.006194 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.512133 0.001800 NO RMS Displacement 0.089247 0.001200 NO Predicted change in Energy=-1.336878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.288726 -0.862165 0.993711 2 6 0 -3.029738 -0.872116 0.396776 3 6 0 -2.473113 0.358430 0.033581 4 6 0 -3.173039 1.514439 0.330067 5 6 0 -4.652634 1.533427 0.321301 6 6 0 -5.276444 0.163497 0.566580 7 1 0 -2.432652 -1.794578 0.344028 8 1 0 -4.702528 -1.768714 1.464427 9 1 0 -2.692574 2.500321 0.225525 10 1 0 -5.011031 2.265566 1.096805 11 1 0 -4.993246 1.935198 -0.673820 12 1 0 -6.110393 0.227186 1.316978 13 1 0 -5.723236 -0.207209 -0.401414 14 1 0 -1.430907 0.411654 -0.311205 15 6 0 -4.867121 0.429825 3.439978 16 6 0 -3.572014 0.053572 2.822382 17 6 0 -2.915148 1.251351 2.480464 18 6 0 -3.792780 2.370913 2.915814 19 8 0 -4.951985 1.834328 3.510110 20 1 0 -3.090619 -0.893504 3.077384 21 1 0 -1.833475 1.385765 2.403469 22 8 0 -3.757827 3.590761 2.808994 23 8 0 -5.841876 -0.189258 3.843887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.389174 1.398566 0.000000 4 C 2.708030 2.391784 1.383530 0.000000 5 C 2.514642 2.902779 2.492731 1.479743 0.000000 6 C 1.486610 2.479721 2.860201 2.511035 1.525126 7 H 2.176349 1.100104 2.175651 3.390864 4.000556 8 H 1.102106 2.177612 3.397404 3.795419 3.494762 9 H 3.800543 3.393573 2.161643 1.101698 2.187668 10 H 3.211706 3.776323 3.347931 2.128449 1.125115 11 H 3.332003 3.589227 3.055762 2.120844 1.125923 12 H 2.147011 3.397892 3.859292 3.355452 2.196064 13 H 2.105507 2.886891 3.327531 3.162695 2.167560 14 H 3.390067 2.169231 1.099047 2.159256 3.469577 15 C 2.826305 3.785777 4.164122 3.703762 3.315130 16 C 2.167093 2.652268 3.012961 2.916325 3.100503 17 C 2.926449 2.977247 2.641957 2.181727 2.785751 18 C 3.793842 4.176724 3.754847 2.793514 2.858712 19 O 3.747433 4.551123 4.517669 3.657821 3.216933 20 H 2.403775 2.681384 3.348639 3.654139 3.990724 21 H 3.615089 3.248983 2.661000 2.471838 3.507832 22 O 4.837939 5.125054 4.449872 3.286057 3.349913 23 O 3.314903 4.500777 5.115365 4.729927 4.097628 6 7 8 9 10 6 C 0.000000 7 H 3.459876 0.000000 8 H 2.206569 2.531462 0.000000 9 H 3.500493 4.304388 4.878468 0.000000 10 H 2.184097 4.868212 4.062725 2.487867 0.000000 11 H 2.181220 4.637228 4.286675 2.534024 1.801269 12 H 1.123665 4.308125 2.446925 4.247340 2.326384 13 H 1.128742 3.728722 2.638466 4.112017 2.977669 14 H 3.952246 2.510036 4.313975 2.498482 4.270453 15 C 2.914599 4.523220 2.960315 4.398672 2.980121 16 C 2.829454 3.294851 2.538273 3.674733 3.152984 17 C 3.228327 3.751646 3.653471 2.587318 2.708482 18 C 3.548640 5.080881 4.480031 2.909442 2.191810 19 O 3.400194 5.435078 4.150778 4.041903 2.452243 20 H 3.492737 2.952302 2.442513 4.450796 4.194091 21 H 4.089271 3.836000 4.366235 2.593014 3.546587 22 O 4.368152 6.069104 5.605737 2.999689 2.501650 23 O 3.344382 5.142847 3.074837 5.499498 3.776629 11 12 13 14 15 11 H 0.000000 12 H 2.851069 0.000000 13 H 2.279693 1.814238 0.000000 14 H 3.891392 4.958084 4.337651 0.000000 15 C 4.382395 2.468586 3.986858 5.087167 0.000000 16 C 4.217090 2.956307 3.884408 3.812077 1.483338 17 C 3.838703 3.551366 4.279950 3.271311 2.325032 18 C 3.810045 3.538809 4.623568 4.453178 2.279645 19 O 4.185349 2.955442 4.479143 5.387433 1.408811 20 H 5.068833 3.670696 4.416300 3.992570 2.244690 21 H 4.444742 4.562323 5.053234 2.912113 3.345323 22 O 4.049338 4.367414 5.347348 5.025626 3.408840 23 O 5.063908 2.575034 4.246997 6.089543 1.223337 16 17 18 19 20 16 C 0.000000 17 C 1.408210 0.000000 18 C 2.329707 1.487678 0.000000 19 O 2.355500 2.355576 1.408853 0.000000 20 H 1.092575 2.233273 3.342986 3.330616 0.000000 21 H 2.229965 1.092708 2.252085 3.339307 2.688800 22 O 3.542091 2.508162 1.225015 2.236657 4.541567 23 O 2.500942 3.535536 3.408018 2.235668 2.941582 21 22 23 21 H 0.000000 22 O 2.954587 0.000000 23 O 4.541231 4.438784 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448593 -1.305755 0.054987 2 6 0 -2.353928 -0.535265 -0.671784 3 6 0 -2.268706 0.855327 -0.549405 4 6 0 -1.265868 1.389776 0.239794 5 6 0 -0.786097 0.680985 1.446888 6 6 0 -1.011203 -0.826457 1.392512 7 1 0 -3.014561 -0.992141 -1.423487 8 1 0 -1.342125 -2.386576 -0.132436 9 1 0 -1.054524 2.470791 0.217890 10 1 0 0.307759 0.903409 1.587920 11 1 0 -1.314484 1.113687 2.342029 12 1 0 -0.091623 -1.384804 1.716926 13 1 0 -1.837877 -1.093284 2.113256 14 1 0 -2.866352 1.503983 -1.205126 15 6 0 1.355745 -1.175992 -0.271902 16 6 0 0.253282 -0.685735 -1.134756 17 6 0 0.308639 0.721240 -1.114429 18 6 0 1.467039 1.100911 -0.261700 19 8 0 2.086734 -0.072718 0.210995 20 1 0 -0.126698 -1.302452 -1.952678 21 1 0 -0.042933 1.384677 -1.908318 22 8 0 1.928050 2.157539 0.152626 23 8 0 1.720410 -2.276260 0.119228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260132 0.8997719 0.6851609 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2403498722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999634 -0.013825 -0.008767 0.021533 Ang= -3.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478175799726E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002006811 -0.002769348 -0.000454241 2 6 -0.001357759 -0.001803866 -0.000025721 3 6 0.006715547 -0.006852705 -0.000187440 4 6 0.002831845 0.007283543 -0.001214211 5 6 -0.008773208 -0.001643065 0.000650443 6 6 -0.001148853 0.001949454 -0.003516170 7 1 -0.000170457 0.000815031 0.000443672 8 1 0.000125119 -0.000471342 -0.000966385 9 1 0.001460319 0.001101962 0.000798888 10 1 -0.005338497 0.000498062 -0.004414524 11 1 -0.000366094 -0.001397155 0.000224164 12 1 0.000138451 0.001969253 -0.001210036 13 1 -0.001380136 0.000773456 0.001644487 14 1 0.000883180 -0.000429167 -0.000818569 15 6 -0.008018099 -0.002809726 0.001453388 16 6 0.004545412 -0.000789427 0.000657628 17 6 0.003140428 0.000004847 0.004302540 18 6 0.000378239 0.008409486 -0.002524869 19 8 -0.001832468 0.001456171 0.002095410 20 1 0.000324185 -0.000224181 -0.000178636 21 1 -0.000631611 0.000389600 -0.001619555 22 8 0.001605476 -0.008459250 0.004383134 23 8 0.004862172 0.002998365 0.000476604 ------------------------------------------------------------------- Cartesian Forces: Max 0.008773208 RMS 0.003136731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012589589 RMS 0.002263115 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10487 0.00001 0.00408 0.00762 0.01227 Eigenvalues --- 0.01365 0.01744 0.01987 0.02166 0.02772 Eigenvalues --- 0.02963 0.03373 0.03480 0.03608 0.04010 Eigenvalues --- 0.04669 0.04853 0.05052 0.05550 0.06776 Eigenvalues --- 0.07226 0.07470 0.07684 0.07810 0.08402 Eigenvalues --- 0.08613 0.09067 0.09805 0.10149 0.10654 Eigenvalues --- 0.11859 0.13494 0.13621 0.14758 0.15729 Eigenvalues --- 0.16097 0.20274 0.22363 0.24457 0.24955 Eigenvalues --- 0.25961 0.27240 0.27989 0.30532 0.31084 Eigenvalues --- 0.34938 0.36319 0.37177 0.37226 0.37231 Eigenvalues --- 0.37235 0.37236 0.37252 0.37260 0.37269 Eigenvalues --- 0.37410 0.37531 0.37760 0.44578 0.52761 Eigenvalues --- 0.59218 0.80383 1.007991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59617 0.55890 0.17137 -0.15703 -0.14439 D83 R1 R5 D2 D32 1 -0.14180 -0.13480 0.12016 -0.11886 0.11433 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14931 -0.13480 0.00230 -0.10487 2 R2 -0.05316 -0.03449 -0.00008 0.00001 3 R3 -0.00132 -0.00355 0.00147 0.00408 4 R4 -0.40679 0.55890 -0.00265 0.00762 5 R5 -0.08461 0.12016 -0.00144 0.01227 6 R6 -0.00124 -0.00134 -0.00027 0.01365 7 R7 0.05918 -0.15703 0.00082 0.01744 8 R8 -0.00120 -0.00133 -0.00109 0.01987 9 R9 0.05496 -0.03721 -0.00065 0.02166 10 R10 -0.00130 -0.00361 -0.00030 0.02772 11 R11 -0.44353 0.59617 0.00085 0.02963 12 R12 0.00882 -0.01388 -0.00129 0.03373 13 R13 -0.00227 -0.00020 -0.00161 0.03480 14 R14 -0.00230 0.00211 -0.00079 0.03608 15 R15 -0.00221 0.00466 -0.00040 0.04010 16 R16 -0.00242 0.00304 0.00145 0.04669 17 R17 0.00813 -0.01646 -0.00096 0.04853 18 R18 0.02019 -0.01449 -0.00231 0.05052 19 R19 0.00144 0.00023 0.00011 0.05550 20 R20 0.10335 -0.14439 0.00196 0.06776 21 R21 -0.00093 -0.00619 0.00004 0.07226 22 R22 -0.01387 -0.00676 0.00200 0.07470 23 R23 -0.00093 -0.01297 0.00272 0.07684 24 R24 0.00173 -0.00943 -0.00157 0.07810 25 R25 0.00137 0.00052 0.00147 0.08402 26 A1 -0.00748 0.02787 -0.00352 0.08613 27 A2 -0.02566 -0.00553 0.00154 0.09067 28 A3 0.01344 -0.04344 0.00733 0.09805 29 A4 0.03065 0.01382 -0.00046 0.10149 30 A5 -0.01577 -0.01425 0.00111 0.10654 31 A6 0.00669 -0.03458 -0.00003 0.11859 32 A7 0.04172 0.01070 0.00122 0.13494 33 A8 -0.02259 0.00391 0.01156 0.13621 34 A9 -0.01905 -0.01821 -0.00213 0.14758 35 A10 -0.04374 0.00415 -0.00041 0.15729 36 A11 0.01908 -0.02691 -0.00112 0.16097 37 A12 0.02417 0.01892 0.00084 0.20274 38 A13 0.00159 0.02729 -0.00835 0.22363 39 A14 0.02362 0.01597 -0.00206 0.24457 40 A15 -0.01866 -0.02098 -0.00063 0.24955 41 A16 -0.02779 -0.00624 0.00148 0.25961 42 A17 0.00281 -0.03715 0.00281 0.27240 43 A18 0.02481 -0.04225 -0.00275 0.27989 44 A19 0.04209 0.01581 0.01507 0.30532 45 A20 -0.01737 -0.00746 0.00132 0.31084 46 A21 -0.00837 -0.01148 -0.00342 0.34938 47 A22 -0.01220 0.00971 0.00496 0.36319 48 A23 -0.01357 -0.01178 0.00078 0.37177 49 A24 0.00738 0.00421 0.00063 0.37226 50 A25 -0.04101 0.00719 0.00038 0.37231 51 A26 0.01407 0.00809 -0.00075 0.37235 52 A27 0.01073 -0.01033 -0.00124 0.37236 53 A28 0.01108 0.00822 0.00103 0.37252 54 A29 0.01108 -0.01015 -0.00052 0.37260 55 A30 -0.00430 -0.00484 -0.00053 0.37269 56 A31 0.01195 -0.00380 -0.00268 0.37410 57 A32 -0.00945 0.00184 0.00212 0.37531 58 A33 -0.00270 0.00273 -0.00044 0.37760 59 A34 0.06769 -0.06600 -0.00361 0.44578 60 A35 0.02474 -0.01171 0.00284 0.52761 61 A36 -0.05300 -0.01611 0.00865 0.59218 62 A37 -0.04113 0.02175 0.00265 0.80383 63 A38 0.00950 0.00931 -0.00883 1.00799 64 A39 0.01820 0.01371 0.000001000.00000 65 A40 0.01166 -0.03325 0.000001000.00000 66 A41 -0.04233 -0.00033 0.000001000.00000 67 A42 0.05531 -0.09712 0.000001000.00000 68 A43 0.01980 0.01039 0.000001000.00000 69 A44 -0.03351 0.03860 0.000001000.00000 70 A45 -0.00263 0.02065 0.000001000.00000 71 A46 -0.01043 -0.00187 0.000001000.00000 72 A47 0.00148 0.01347 0.000001000.00000 73 A48 0.00792 -0.01341 0.000001000.00000 74 A49 0.01611 -0.02856 0.000001000.00000 75 D1 0.09305 -0.09034 0.000001000.00000 76 D2 0.09217 -0.11886 0.000001000.00000 77 D3 0.09311 0.01472 0.000001000.00000 78 D4 0.09223 -0.01380 0.000001000.00000 79 D5 0.10500 -0.05411 0.000001000.00000 80 D6 0.10411 -0.08263 0.000001000.00000 81 D7 0.00264 0.08515 0.000001000.00000 82 D8 0.00752 0.06276 0.000001000.00000 83 D9 -0.00036 0.07002 0.000001000.00000 84 D10 0.01495 -0.01016 0.000001000.00000 85 D11 0.01982 -0.03256 0.000001000.00000 86 D12 0.01195 -0.02530 0.000001000.00000 87 D13 0.00710 0.03337 0.000001000.00000 88 D14 0.01197 0.01097 0.000001000.00000 89 D15 0.00409 0.01823 0.000001000.00000 90 D16 -0.10471 0.02324 0.000001000.00000 91 D17 -0.09560 0.03059 0.000001000.00000 92 D18 -0.09985 0.02476 0.000001000.00000 93 D19 -0.09742 0.00740 0.000001000.00000 94 D20 -0.08831 0.01476 0.000001000.00000 95 D21 -0.09256 0.00893 0.000001000.00000 96 D22 -0.12750 0.00501 0.000001000.00000 97 D23 -0.11839 0.01237 0.000001000.00000 98 D24 -0.12264 0.00654 0.000001000.00000 99 D25 -0.10116 0.00576 0.000001000.00000 100 D26 -0.10148 -0.01488 0.000001000.00000 101 D27 -0.09992 0.03215 0.000001000.00000 102 D28 -0.10024 0.01151 0.000001000.00000 103 D29 0.06976 0.08849 0.000001000.00000 104 D30 0.08358 -0.02351 0.000001000.00000 105 D31 0.06176 0.03609 0.000001000.00000 106 D32 0.07068 0.11433 0.000001000.00000 107 D33 0.08450 0.00233 0.000001000.00000 108 D34 0.06268 0.06193 0.000001000.00000 109 D35 0.02065 -0.08380 0.000001000.00000 110 D36 0.02103 -0.06597 0.000001000.00000 111 D37 0.01620 -0.07100 0.000001000.00000 112 D38 0.01785 0.02670 0.000001000.00000 113 D39 0.01823 0.04453 0.000001000.00000 114 D40 0.01340 0.03950 0.000001000.00000 115 D41 0.04068 -0.04147 0.000001000.00000 116 D42 0.04106 -0.02364 0.000001000.00000 117 D43 0.03623 -0.02867 0.000001000.00000 118 D44 -0.09090 0.00911 0.000001000.00000 119 D45 -0.09951 0.00635 0.000001000.00000 120 D46 -0.10135 0.00205 0.000001000.00000 121 D47 -0.09226 0.02796 0.000001000.00000 122 D48 -0.10087 0.02520 0.000001000.00000 123 D49 -0.10271 0.02090 0.000001000.00000 124 D50 -0.11494 0.00358 0.000001000.00000 125 D51 -0.12354 0.00082 0.000001000.00000 126 D52 -0.12539 -0.00349 0.000001000.00000 127 D53 -0.02905 0.00431 0.000001000.00000 128 D54 -0.03285 0.02691 0.000001000.00000 129 D55 -0.02482 0.01956 0.000001000.00000 130 D56 -0.02711 -0.00431 0.000001000.00000 131 D57 -0.03090 0.01828 0.000001000.00000 132 D58 -0.02288 0.01094 0.000001000.00000 133 D59 -0.02090 -0.00817 0.000001000.00000 134 D60 -0.02470 0.01442 0.000001000.00000 135 D61 -0.01667 0.00708 0.000001000.00000 136 D62 -0.07932 -0.01207 0.000001000.00000 137 D63 -0.03796 -0.04457 0.000001000.00000 138 D64 -0.05964 0.04474 0.000001000.00000 139 D65 -0.08558 0.01176 0.000001000.00000 140 D66 -0.04422 -0.02074 0.000001000.00000 141 D67 -0.06590 0.06856 0.000001000.00000 142 D68 0.10826 0.04469 0.000001000.00000 143 D69 0.11347 0.02586 0.000001000.00000 144 D70 0.06197 -0.03591 0.000001000.00000 145 D71 0.02690 -0.04520 0.000001000.00000 146 D72 -0.00437 0.10123 0.000001000.00000 147 D73 -0.00718 0.03424 0.000001000.00000 148 D74 -0.04225 0.02495 0.000001000.00000 149 D75 -0.07352 0.17137 0.000001000.00000 150 D76 0.02048 -0.06016 0.000001000.00000 151 D77 -0.01460 -0.06945 0.000001000.00000 152 D78 -0.04586 0.07697 0.000001000.00000 153 D79 0.11094 -0.03100 0.000001000.00000 154 D80 0.12799 0.00042 0.000001000.00000 155 D81 0.10930 0.00229 0.000001000.00000 156 D82 0.12635 0.03371 0.000001000.00000 157 D83 0.14971 -0.14180 0.000001000.00000 158 D84 0.16676 -0.11038 0.000001000.00000 159 D85 -0.13330 -0.02968 0.000001000.00000 160 D86 -0.14686 -0.05313 0.000001000.00000 RFO step: Lambda0=5.060912602D-05 Lambda=-4.80545607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04687128 RMS(Int)= 0.00114312 Iteration 2 RMS(Cart)= 0.00128221 RMS(Int)= 0.00014879 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00014879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00038 0.00000 0.00258 0.00257 2.63566 R2 2.80929 0.00592 0.00000 0.01546 0.01558 2.82487 R3 2.08268 -0.00007 0.00000 0.00014 0.00014 2.08281 R4 4.09521 0.00456 0.00000 -0.00689 -0.00676 4.08845 R5 2.64291 -0.00054 0.00000 -0.00174 -0.00184 2.64106 R6 2.07890 -0.00080 0.00000 -0.00228 -0.00228 2.07662 R7 2.61449 0.00851 0.00000 0.02401 0.02394 2.63843 R8 2.07690 0.00107 0.00000 0.00155 0.00155 2.07844 R9 2.79631 0.01259 0.00000 0.03183 0.03177 2.82808 R10 2.08191 0.00155 0.00000 0.00275 0.00275 2.08465 R11 4.12287 0.00590 0.00000 0.01547 0.01537 4.13824 R12 2.88207 -0.00213 0.00000 -0.00928 -0.00924 2.87283 R13 2.12616 -0.00102 0.00000 -0.00242 -0.00242 2.12374 R14 2.12769 -0.00059 0.00000 -0.00117 -0.00117 2.12651 R15 2.12342 -0.00080 0.00000 -0.00142 -0.00142 2.12200 R16 2.13301 -0.00112 0.00000 -0.00381 -0.00381 2.12920 R17 2.80310 0.00471 0.00000 0.01469 0.01470 2.81780 R18 2.66227 0.00061 0.00000 0.00167 0.00160 2.66387 R19 2.31177 -0.00523 0.00000 -0.00569 -0.00569 2.30608 R20 2.66113 0.00263 0.00000 0.00403 0.00415 2.66528 R21 2.06467 0.00030 0.00000 0.00174 0.00174 2.06640 R22 2.81130 0.00107 0.00000 0.00006 0.00010 2.81141 R23 2.06492 -0.00046 0.00000 -0.00108 -0.00108 2.06384 R24 2.66235 0.00107 0.00000 0.00266 0.00261 2.66495 R25 2.31494 -0.00876 0.00000 -0.00931 -0.00931 2.30563 A1 2.07392 0.00060 0.00000 -0.00221 -0.00224 2.07168 A2 2.11339 -0.00100 0.00000 -0.00790 -0.00795 2.10544 A3 1.63654 -0.00312 0.00000 -0.00764 -0.00759 1.62895 A4 2.02725 -0.00007 0.00000 0.00082 0.00058 2.02783 A5 1.74228 0.00471 0.00000 0.02206 0.02197 1.76425 A6 1.68238 -0.00025 0.00000 0.00962 0.00957 1.69195 A7 2.05396 0.00160 0.00000 0.00418 0.00405 2.05801 A8 2.11407 -0.00071 0.00000 -0.00294 -0.00289 2.11118 A9 2.10519 -0.00090 0.00000 -0.00267 -0.00265 2.10254 A10 2.06937 -0.00142 0.00000 -0.00477 -0.00496 2.06441 A11 2.09612 0.00032 0.00000 0.00221 0.00230 2.09841 A12 2.10192 0.00120 0.00000 0.00340 0.00348 2.10540 A13 2.11215 -0.00139 0.00000 -0.01184 -0.01162 2.10053 A14 2.10221 0.00002 0.00000 -0.00324 -0.00343 2.09878 A15 1.62148 -0.00383 0.00000 -0.02568 -0.02547 1.59601 A16 2.00868 0.00112 0.00000 0.01166 0.01159 2.02027 A17 1.69671 0.00513 0.00000 0.04065 0.04034 1.73705 A18 1.72125 -0.00047 0.00000 -0.00498 -0.00525 1.71601 A19 1.97850 -0.00174 0.00000 0.00100 0.00062 1.97912 A20 1.89946 0.00388 0.00000 0.03213 0.03231 1.93177 A21 1.88841 0.00086 0.00000 -0.00214 -0.00211 1.88630 A22 1.92129 -0.00183 0.00000 -0.00926 -0.00946 1.91183 A23 1.91658 0.00044 0.00000 -0.01045 -0.01034 1.90624 A24 1.85524 -0.00154 0.00000 -0.01175 -0.01194 1.84330 A25 1.97597 0.00120 0.00000 0.00103 0.00090 1.97687 A26 1.91807 0.00224 0.00000 0.01667 0.01666 1.93473 A27 1.85751 -0.00104 0.00000 0.00595 0.00603 1.86354 A28 1.93912 -0.00284 0.00000 -0.01688 -0.01679 1.92233 A29 1.89545 0.00078 0.00000 0.00387 0.00381 1.89926 A30 1.87292 -0.00036 0.00000 -0.01052 -0.01063 1.86229 A31 1.90307 0.00065 0.00000 0.00174 0.00163 1.90470 A32 2.35293 0.00033 0.00000 0.00047 0.00015 2.35308 A33 2.02648 -0.00091 0.00000 -0.00076 -0.00108 2.02540 A34 1.74139 0.00298 0.00000 0.02926 0.02926 1.77065 A35 1.88473 0.00038 0.00000 0.00523 0.00515 1.88988 A36 1.54717 -0.00179 0.00000 -0.00139 -0.00127 1.54590 A37 1.86775 -0.00105 0.00000 -0.00461 -0.00480 1.86295 A38 2.10295 -0.00051 0.00000 -0.00578 -0.00605 2.09690 A39 2.19993 0.00096 0.00000 -0.00508 -0.00518 2.19475 A40 1.86163 -0.00090 0.00000 -0.00575 -0.00602 1.85561 A41 1.69910 0.00370 0.00000 0.02552 0.02554 1.72464 A42 1.60353 -0.00122 0.00000 -0.01265 -0.01250 1.59103 A43 1.86907 -0.00059 0.00000 0.00146 0.00160 1.87067 A44 2.19381 0.00113 0.00000 0.00256 0.00246 2.19627 A45 2.10834 -0.00118 0.00000 -0.00625 -0.00627 2.10206 A46 1.89887 0.00186 0.00000 0.00415 0.00370 1.90257 A47 2.35609 -0.00067 0.00000 -0.00026 -0.00100 2.35509 A48 2.02586 -0.00107 0.00000 0.00039 -0.00035 2.02551 A49 1.88508 -0.00090 0.00000 -0.00202 -0.00189 1.88319 D1 0.59784 0.00164 0.00000 0.02370 0.02374 0.62158 D2 -2.69412 0.00150 0.00000 0.01276 0.01276 -2.68136 D3 -2.94815 0.00029 0.00000 -0.00222 -0.00209 -2.95024 D4 0.04307 0.00014 0.00000 -0.01315 -0.01307 0.03000 D5 -1.20652 -0.00213 0.00000 0.00302 0.00315 -1.20336 D6 1.78471 -0.00227 0.00000 -0.00791 -0.00783 1.77688 D7 -0.68775 -0.00139 0.00000 0.00082 0.00088 -0.68687 D8 -2.86734 -0.00028 0.00000 0.00935 0.00941 -2.85793 D9 1.39321 -0.00042 0.00000 0.01009 0.01011 1.40332 D10 2.83865 0.00012 0.00000 0.02744 0.02751 2.86616 D11 0.65906 0.00123 0.00000 0.03596 0.03604 0.69510 D12 -1.36358 0.00109 0.00000 0.03670 0.03674 -1.32684 D13 1.05532 -0.00211 0.00000 0.00424 0.00429 1.05961 D14 -1.12427 -0.00100 0.00000 0.01277 0.01281 -1.11146 D15 3.13628 -0.00114 0.00000 0.01351 0.01351 -3.13340 D16 2.91368 0.00212 0.00000 -0.00106 -0.00092 2.91276 D17 0.96592 0.00191 0.00000 -0.00985 -0.00987 0.95605 D18 -1.26243 0.00149 0.00000 -0.00501 -0.00494 -1.26737 D19 0.81720 0.00142 0.00000 -0.00085 -0.00065 0.81655 D20 -1.13057 0.00121 0.00000 -0.00965 -0.00959 -1.14016 D21 2.92427 0.00079 0.00000 -0.00480 -0.00466 2.91961 D22 -1.24236 0.00053 0.00000 -0.00900 -0.00896 -1.25131 D23 3.09306 0.00032 0.00000 -0.01779 -0.01790 3.07516 D24 0.86471 -0.00010 0.00000 -0.01295 -0.01297 0.85175 D25 0.04236 -0.00041 0.00000 -0.01813 -0.01807 0.02429 D26 2.99485 0.00030 0.00000 -0.01282 -0.01281 2.98204 D27 -2.94967 -0.00028 0.00000 -0.00723 -0.00712 -2.95678 D28 0.00283 0.00043 0.00000 -0.00191 -0.00186 0.00097 D29 -0.57528 -0.00075 0.00000 -0.00775 -0.00770 -0.58298 D30 2.94982 -0.00020 0.00000 0.00022 0.00018 2.95000 D31 1.17368 0.00270 0.00000 0.02231 0.02223 1.19591 D32 2.75606 -0.00136 0.00000 -0.01294 -0.01284 2.74322 D33 -0.00202 -0.00081 0.00000 -0.00497 -0.00496 -0.00699 D34 -1.77817 0.00208 0.00000 0.01712 0.01709 -1.76108 D35 0.43511 0.00107 0.00000 0.03122 0.03115 0.46626 D36 2.57928 0.00037 0.00000 0.04358 0.04356 2.62284 D37 -1.69501 0.00104 0.00000 0.04539 0.04536 -1.64965 D38 -3.07066 0.00035 0.00000 0.02088 0.02076 -3.04990 D39 -0.92649 -0.00034 0.00000 0.03324 0.03318 -0.89331 D40 1.08240 0.00032 0.00000 0.03505 0.03497 1.11738 D41 -1.27180 0.00270 0.00000 0.03877 0.03903 -1.23277 D42 0.87237 0.00201 0.00000 0.05113 0.05145 0.92382 D43 2.88126 0.00267 0.00000 0.05294 0.05325 2.93451 D44 -1.09622 -0.00077 0.00000 -0.02331 -0.02317 -1.11939 D45 -3.02236 -0.00127 0.00000 -0.03282 -0.03275 -3.05511 D46 1.14228 -0.00030 0.00000 -0.02730 -0.02709 1.11519 D47 1.02906 -0.00217 0.00000 -0.03438 -0.03458 0.99447 D48 -0.89708 -0.00267 0.00000 -0.04389 -0.04417 -0.94125 D49 -3.01563 -0.00170 0.00000 -0.03836 -0.03850 -3.05413 D50 3.06828 0.00008 0.00000 -0.01389 -0.01395 3.05433 D51 1.14214 -0.00042 0.00000 -0.02340 -0.02354 1.11860 D52 -0.97641 0.00056 0.00000 -0.01787 -0.01787 -0.99428 D53 0.17245 -0.00086 0.00000 -0.02769 -0.02761 0.14484 D54 2.34062 0.00081 0.00000 -0.01798 -0.01799 2.32263 D55 -1.88654 -0.00082 0.00000 -0.03831 -0.03826 -1.92480 D56 -1.95961 -0.00331 0.00000 -0.06320 -0.06301 -2.02262 D57 0.20856 -0.00164 0.00000 -0.05349 -0.05338 0.15517 D58 2.26458 -0.00327 0.00000 -0.07381 -0.07365 2.19093 D59 2.28681 -0.00062 0.00000 -0.03730 -0.03729 2.24952 D60 -1.82821 0.00105 0.00000 -0.02759 -0.02767 -1.85588 D61 0.22781 -0.00058 0.00000 -0.04792 -0.04794 0.17988 D62 -2.00036 -0.00192 0.00000 -0.01028 -0.01027 -2.01063 D63 -0.03933 -0.00064 0.00000 0.00574 0.00573 -0.03360 D64 2.63835 -0.00150 0.00000 -0.02504 -0.02496 2.61339 D65 1.09793 0.00032 0.00000 0.03464 0.03465 1.13258 D66 3.05896 0.00160 0.00000 0.05066 0.05065 3.10961 D67 -0.54654 0.00074 0.00000 0.01988 0.01996 -0.52658 D68 0.04071 0.00042 0.00000 -0.02219 -0.02210 0.01861 D69 -3.06668 -0.00137 0.00000 -0.05769 -0.05758 -3.12426 D70 0.07814 0.00008 0.00000 0.01859 0.01856 0.09670 D71 1.88282 0.00362 0.00000 0.04532 0.04527 1.92809 D72 -1.75269 0.00188 0.00000 0.03886 0.03886 -1.71383 D73 -1.78271 -0.00299 0.00000 -0.01469 -0.01468 -1.79739 D74 0.02197 0.00055 0.00000 0.01204 0.01203 0.03400 D75 2.66965 -0.00119 0.00000 0.00558 0.00562 2.67527 D76 1.85598 -0.00152 0.00000 0.01852 0.01851 1.87450 D77 -2.62252 0.00202 0.00000 0.04526 0.04522 -2.57730 D78 0.02515 0.00028 0.00000 0.03880 0.03882 0.06397 D79 1.92224 -0.00005 0.00000 -0.02241 -0.02252 1.89972 D80 -1.13964 -0.00198 0.00000 -0.09447 -0.09451 -1.23415 D81 0.00224 -0.00033 0.00000 -0.02613 -0.02616 -0.02392 D82 -3.05963 -0.00225 0.00000 -0.09819 -0.09815 3.12540 D83 -2.67458 0.00054 0.00000 -0.02290 -0.02298 -2.69755 D84 0.54674 -0.00139 0.00000 -0.09496 -0.09497 0.45177 D85 -0.02690 -0.00009 0.00000 0.02962 0.02959 0.00268 D86 3.05195 0.00142 0.00000 0.08625 0.08623 3.13818 Item Value Threshold Converged? Maximum Force 0.012590 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.284557 0.001800 NO RMS Displacement 0.046889 0.001200 NO Predicted change in Energy=-2.651879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289779 -0.861124 0.987591 2 6 0 -3.024142 -0.863335 0.401562 3 6 0 -2.464755 0.367601 0.047806 4 6 0 -3.189074 1.528101 0.327030 5 6 0 -4.684386 1.519132 0.266686 6 6 0 -5.290948 0.150239 0.529993 7 1 0 -2.421784 -1.781512 0.360423 8 1 0 -4.697877 -1.776479 1.446259 9 1 0 -2.711438 2.517872 0.231327 10 1 0 -5.115203 2.266100 0.987410 11 1 0 -4.994694 1.871293 -0.756053 12 1 0 -6.136140 0.236567 1.264250 13 1 0 -5.733931 -0.241598 -0.429037 14 1 0 -1.415279 0.426346 -0.276005 15 6 0 -4.862811 0.446088 3.467094 16 6 0 -3.580382 0.053383 2.815493 17 6 0 -2.911639 1.249347 2.481285 18 6 0 -3.754616 2.374784 2.967220 19 8 0 -4.925181 1.851652 3.554471 20 1 0 -3.101979 -0.895737 3.072457 21 1 0 -1.830999 1.370948 2.380309 22 8 0 -3.656352 3.590883 2.959575 23 8 0 -5.819715 -0.161864 3.918677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394730 0.000000 3 C 2.392420 1.397591 0.000000 4 C 2.712247 2.398275 1.396196 0.000000 5 C 2.518141 2.907017 2.510118 1.496555 0.000000 6 C 1.494855 2.486410 2.875260 2.521423 1.520236 7 H 2.174824 1.098898 2.172156 3.397556 4.002799 8 H 1.102177 2.174077 3.396996 3.801237 3.500375 9 H 3.805353 3.399901 2.172141 1.103151 2.211618 10 H 3.234324 3.809083 3.392938 2.165806 1.123836 11 H 3.317123 3.563894 3.050881 2.133334 1.125302 12 H 2.165759 3.411531 3.869880 3.351363 2.178921 13 H 2.115708 2.901621 3.359466 3.190574 2.164658 14 H 3.393671 2.170441 1.099865 2.173445 3.489377 15 C 2.860962 3.806938 4.177124 3.719160 3.380218 16 C 2.163514 2.641370 3.000574 2.918967 3.140647 17 C 2.929929 2.966704 2.626595 2.189861 2.849538 18 C 3.830983 4.195427 3.770345 2.829720 2.981526 19 O 3.788372 4.574488 4.533519 3.679012 3.313318 20 H 2.399736 2.672225 3.339250 3.663325 4.025910 21 H 3.601029 3.214195 2.617044 2.466784 3.554037 22 O 4.910225 5.175246 4.504203 3.376938 3.549740 23 O 3.379487 4.547239 5.149731 4.761951 4.177530 6 7 8 9 10 6 C 0.000000 7 H 3.463022 0.000000 8 H 2.214389 2.521837 0.000000 9 H 3.514080 4.311064 4.885023 0.000000 10 H 2.171862 4.902120 4.089883 2.532417 0.000000 11 H 2.168804 4.605364 4.271360 2.570261 1.791663 12 H 1.122913 4.322729 2.480741 4.242625 2.288658 13 H 1.126724 3.736964 2.635526 4.145626 2.945793 14 H 3.968209 2.508532 4.312085 2.512348 4.320920 15 C 2.982850 4.535661 3.008452 4.403508 3.086257 16 C 2.856384 3.276668 2.544011 3.675144 3.254794 17 C 3.267521 3.731504 3.662998 2.590666 2.849762 18 C 3.639917 5.083958 4.520625 2.931519 2.404716 19 O 3.489421 5.446909 4.202328 4.048184 2.607235 20 H 3.514225 2.932983 2.442768 4.458393 4.289254 21 H 4.109142 3.790379 4.358640 2.590122 3.677970 22 O 4.518053 6.094454 5.673048 3.080187 2.787962 23 O 3.443861 5.179803 3.158853 5.517148 3.870875 11 12 13 14 15 11 H 0.000000 12 H 2.838460 0.000000 13 H 2.262238 1.804892 0.000000 14 H 3.889798 4.969399 4.372679 0.000000 15 C 4.459101 2.552996 4.051123 5.088876 0.000000 16 C 4.249826 2.995298 3.905350 3.792642 1.491116 17 C 3.899525 3.592256 4.319516 3.243312 2.328973 18 C 3.956521 3.625429 4.722044 4.448304 2.279877 19 O 4.311129 3.052873 4.572100 5.387342 1.409658 20 H 5.088842 3.709158 4.428942 3.975558 2.248724 21 H 4.482865 4.589842 5.072041 2.849754 3.350874 22 O 4.307440 4.502767 5.521497 5.050315 3.406296 23 O 5.164057 2.702749 4.349291 6.110679 1.220327 16 17 18 19 20 16 C 0.000000 17 C 1.410405 0.000000 18 C 2.332870 1.487733 0.000000 19 O 2.363968 2.359841 1.410232 0.000000 20 H 1.093493 2.233182 3.336663 3.332349 0.000000 21 H 2.232869 1.092139 2.247766 3.344204 2.689298 22 O 3.541248 2.503227 1.220086 2.233551 4.522149 23 O 2.505585 3.537586 3.406536 2.233178 2.939514 21 22 23 21 H 0.000000 22 O 2.931821 0.000000 23 O 4.541580 4.436566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487934 -1.286668 -0.008499 2 6 0 -2.346305 -0.476745 -0.751800 3 6 0 -2.238178 0.907881 -0.595665 4 6 0 -1.260487 1.401619 0.270192 5 6 0 -0.883596 0.636835 1.500125 6 6 0 -1.117539 -0.860114 1.375498 7 1 0 -2.977372 -0.900369 -1.545447 8 1 0 -1.406400 -2.364606 -0.223433 9 1 0 -1.023127 2.478842 0.284069 10 1 0 0.189663 0.828106 1.773144 11 1 0 -1.490518 1.036342 2.359395 12 1 0 -0.217387 -1.423821 1.740046 13 1 0 -1.975136 -1.151024 2.045875 14 1 0 -2.785953 1.585306 -1.267038 15 6 0 1.360780 -1.184497 -0.252416 16 6 0 0.262768 -0.665722 -1.117672 17 6 0 0.339639 0.741825 -1.071360 18 6 0 1.508983 1.090330 -0.220167 19 8 0 2.099119 -0.097727 0.258389 20 1 0 -0.096496 -1.258440 -1.963451 21 1 0 -0.001127 1.426803 -1.850752 22 8 0 2.033967 2.131653 0.138508 23 8 0 1.736297 -2.294627 0.087874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188965 0.8730544 0.6720870 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8571176290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.009980 0.011061 0.007242 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496140928249E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002855377 0.001856882 -0.001431149 2 6 -0.000276180 0.001108782 -0.000145082 3 6 -0.001971912 0.002367228 0.001445621 4 6 -0.002851051 -0.001772736 -0.000577947 5 6 0.004631029 0.000195495 0.000600067 6 6 0.002699030 -0.002772300 0.000950481 7 1 0.000235100 -0.000111311 0.000275576 8 1 -0.000272840 0.000302292 -0.000504563 9 1 -0.000556247 -0.000694088 0.000839421 10 1 0.001396842 0.000834524 0.000512837 11 1 0.001231384 -0.000475009 -0.000646652 12 1 0.001043320 -0.000379167 0.000989137 13 1 -0.000694115 -0.000382638 0.000569841 14 1 -0.000363279 0.000158601 -0.000412108 15 6 0.000860450 -0.000237509 -0.000611212 16 6 -0.000631047 0.001173387 0.000801237 17 6 -0.000978908 -0.000093121 0.000523846 18 6 -0.000812062 -0.001297672 -0.001445017 19 8 0.000214996 -0.000662146 -0.000949927 20 1 -0.000302586 0.000116676 -0.000374588 21 1 -0.000163583 0.000277502 -0.000915832 22 8 0.000403995 0.000693981 0.000286796 23 8 0.000013041 -0.000207653 0.000219218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004631029 RMS 0.001198771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006473594 RMS 0.000856514 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10482 -0.00544 0.00295 0.00611 0.01181 Eigenvalues --- 0.01369 0.01744 0.01977 0.02164 0.02776 Eigenvalues --- 0.02967 0.03373 0.03481 0.03590 0.04005 Eigenvalues --- 0.04692 0.04885 0.05055 0.05547 0.06782 Eigenvalues --- 0.07180 0.07468 0.07704 0.07795 0.08437 Eigenvalues --- 0.08773 0.09030 0.09872 0.09999 0.10500 Eigenvalues --- 0.11968 0.13585 0.14006 0.14842 0.15745 Eigenvalues --- 0.16083 0.20286 0.22510 0.24516 0.25012 Eigenvalues --- 0.26025 0.27353 0.27998 0.31090 0.31742 Eigenvalues --- 0.34945 0.36400 0.37180 0.37228 0.37231 Eigenvalues --- 0.37235 0.37239 0.37256 0.37262 0.37278 Eigenvalues --- 0.37413 0.37559 0.37748 0.44573 0.52785 Eigenvalues --- 0.59476 0.80388 1.008101000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59691 0.55979 0.17071 -0.15511 -0.14443 D83 R1 R5 D2 D32 1 -0.14056 -0.13519 0.12055 -0.11873 0.11408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14931 -0.13519 0.00011 -0.10482 2 R2 -0.05350 -0.03274 -0.00260 -0.00544 3 R3 -0.00123 -0.00346 -0.00018 0.00295 4 R4 -0.40513 0.55979 0.00024 0.00611 5 R5 -0.08561 0.12055 -0.00040 0.01181 6 R6 -0.00110 -0.00146 -0.00037 0.01369 7 R7 0.05771 -0.15511 0.00012 0.01744 8 R8 -0.00114 -0.00125 0.00005 0.01977 9 R9 0.05459 -0.03475 -0.00007 0.02164 10 R10 -0.00127 -0.00326 0.00016 0.02776 11 R11 -0.44336 0.59691 0.00016 0.02967 12 R12 0.00885 -0.01536 -0.00005 0.03373 13 R13 -0.00206 -0.00036 -0.00015 0.03481 14 R14 -0.00211 0.00205 -0.00007 0.03590 15 R15 -0.00202 0.00470 -0.00047 0.04005 16 R16 -0.00217 0.00308 0.00002 0.04692 17 R17 0.00787 -0.01593 -0.00009 0.04885 18 R18 0.01971 -0.01396 0.00017 0.05055 19 R19 0.00146 0.00025 0.00008 0.05547 20 R20 0.10390 -0.14443 -0.00046 0.06782 21 R21 -0.00090 -0.00609 -0.00018 0.07180 22 R22 -0.01389 -0.00674 -0.00030 0.07468 23 R23 -0.00085 -0.01297 -0.00039 0.07704 24 R24 0.00110 -0.00892 -0.00063 0.07795 25 R25 0.00146 0.00041 -0.00058 0.08437 26 A1 -0.00736 0.02904 0.00158 0.08773 27 A2 -0.02589 -0.00472 0.00027 0.09030 28 A3 0.01370 -0.04532 -0.00087 0.09872 29 A4 0.03107 0.01449 -0.00093 0.09999 30 A5 -0.01672 -0.01308 -0.00026 0.10500 31 A6 0.00581 -0.03477 0.00031 0.11968 32 A7 0.04161 0.01079 -0.00003 0.13585 33 A8 -0.02250 0.00361 -0.00219 0.14006 34 A9 -0.01906 -0.01824 0.00069 0.14842 35 A10 -0.04435 0.00467 0.00001 0.15745 36 A11 0.01944 -0.02732 0.00013 0.16083 37 A12 0.02429 0.01890 -0.00070 0.20286 38 A13 0.00278 0.02779 0.00163 0.22510 39 A14 0.02390 0.01564 0.00039 0.24516 40 A15 -0.01886 -0.02240 0.00004 0.25012 41 A16 -0.02869 -0.00534 -0.00018 0.26025 42 A17 0.00063 -0.03635 -0.00213 0.27353 43 A18 0.02623 -0.04114 0.00016 0.27998 44 A19 0.04134 0.01651 0.00049 0.31090 45 A20 -0.01720 -0.00666 -0.00781 0.31742 46 A21 -0.00822 -0.01104 0.00096 0.34945 47 A22 -0.01320 0.00839 -0.00225 0.36400 48 A23 -0.01238 -0.01238 -0.00043 0.37180 49 A24 0.00736 0.00381 -0.00035 0.37228 50 A25 -0.04187 0.00722 -0.00011 0.37231 51 A26 0.01323 0.00903 -0.00002 0.37235 52 A27 0.01139 -0.01041 -0.00031 0.37239 53 A28 0.01261 0.00725 -0.00036 0.37256 54 A29 0.01096 -0.01004 0.00032 0.37262 55 A30 -0.00431 -0.00485 0.00103 0.37278 56 A31 0.01306 -0.00421 0.00021 0.37413 57 A32 -0.01020 0.00201 -0.00136 0.37559 58 A33 -0.00285 0.00217 -0.00001 0.37748 59 A34 0.06760 -0.06561 0.00032 0.44573 60 A35 0.02404 -0.01005 0.00014 0.52785 61 A36 -0.05361 -0.01734 -0.00444 0.59476 62 A37 -0.04158 0.02220 -0.00048 0.80388 63 A38 0.00936 0.01104 0.00051 1.00810 64 A39 0.01868 0.01416 0.000001000.00000 65 A40 0.01064 -0.03389 0.000001000.00000 66 A41 -0.04404 0.00143 0.000001000.00000 67 A42 0.05612 -0.09765 0.000001000.00000 68 A43 0.02113 0.01022 0.000001000.00000 69 A44 -0.03343 0.03831 0.000001000.00000 70 A45 -0.00355 0.02154 0.000001000.00000 71 A46 -0.00975 -0.00152 0.000001000.00000 72 A47 0.00151 0.01366 0.000001000.00000 73 A48 0.00813 -0.01233 0.000001000.00000 74 A49 0.01760 -0.02796 0.000001000.00000 75 D1 0.09239 -0.09023 0.000001000.00000 76 D2 0.09111 -0.11873 0.000001000.00000 77 D3 0.09435 0.01467 0.000001000.00000 78 D4 0.09307 -0.01383 0.000001000.00000 79 D5 0.10529 -0.05465 0.000001000.00000 80 D6 0.10401 -0.08314 0.000001000.00000 81 D7 0.00305 0.08396 0.000001000.00000 82 D8 0.00765 0.06184 0.000001000.00000 83 D9 -0.00058 0.06885 0.000001000.00000 84 D10 0.01454 -0.01145 0.000001000.00000 85 D11 0.01914 -0.03358 0.000001000.00000 86 D12 0.01091 -0.02657 0.000001000.00000 87 D13 0.00712 0.03145 0.000001000.00000 88 D14 0.01172 0.00933 0.000001000.00000 89 D15 0.00349 0.01634 0.000001000.00000 90 D16 -0.10391 0.02163 0.000001000.00000 91 D17 -0.09588 0.02932 0.000001000.00000 92 D18 -0.10002 0.02318 0.000001000.00000 93 D19 -0.09683 0.00573 0.000001000.00000 94 D20 -0.08880 0.01342 0.000001000.00000 95 D21 -0.09294 0.00729 0.000001000.00000 96 D22 -0.12698 0.00380 0.000001000.00000 97 D23 -0.11894 0.01149 0.000001000.00000 98 D24 -0.12309 0.00535 0.000001000.00000 99 D25 -0.09969 0.00544 0.000001000.00000 100 D26 -0.10095 -0.01531 0.000001000.00000 101 D27 -0.09805 0.03170 0.000001000.00000 102 D28 -0.09931 0.01095 0.000001000.00000 103 D29 0.07057 0.08819 0.000001000.00000 104 D30 0.08282 -0.02289 0.000001000.00000 105 D31 0.06034 0.03635 0.000001000.00000 106 D32 0.07240 0.11408 0.000001000.00000 107 D33 0.08465 0.00301 0.000001000.00000 108 D34 0.06217 0.06224 0.000001000.00000 109 D35 0.01901 -0.08421 0.000001000.00000 110 D36 0.01899 -0.06607 0.000001000.00000 111 D37 0.01384 -0.07140 0.000001000.00000 112 D38 0.01826 0.02620 0.000001000.00000 113 D39 0.01824 0.04434 0.000001000.00000 114 D40 0.01309 0.03901 0.000001000.00000 115 D41 0.04029 -0.04224 0.000001000.00000 116 D42 0.04026 -0.02410 0.000001000.00000 117 D43 0.03512 -0.02942 0.000001000.00000 118 D44 -0.09055 0.00890 0.000001000.00000 119 D45 -0.09988 0.00677 0.000001000.00000 120 D46 -0.10195 0.00353 0.000001000.00000 121 D47 -0.09162 0.02782 0.000001000.00000 122 D48 -0.10094 0.02569 0.000001000.00000 123 D49 -0.10301 0.02245 0.000001000.00000 124 D50 -0.11443 0.00195 0.000001000.00000 125 D51 -0.12375 -0.00018 0.000001000.00000 126 D52 -0.12582 -0.00343 0.000001000.00000 127 D53 -0.02671 0.00470 0.000001000.00000 128 D54 -0.03065 0.02763 0.000001000.00000 129 D55 -0.02234 0.02004 0.000001000.00000 130 D56 -0.02402 -0.00493 0.000001000.00000 131 D57 -0.02795 0.01800 0.000001000.00000 132 D58 -0.01965 0.01041 0.000001000.00000 133 D59 -0.01864 -0.00723 0.000001000.00000 134 D60 -0.02258 0.01570 0.000001000.00000 135 D61 -0.01427 0.00811 0.000001000.00000 136 D62 -0.07942 -0.01316 0.000001000.00000 137 D63 -0.03947 -0.04366 0.000001000.00000 138 D64 -0.05895 0.04399 0.000001000.00000 139 D65 -0.08681 0.01090 0.000001000.00000 140 D66 -0.04685 -0.01960 0.000001000.00000 141 D67 -0.06634 0.06806 0.000001000.00000 142 D68 0.10956 0.04429 0.000001000.00000 143 D69 0.11538 0.02529 0.000001000.00000 144 D70 0.06374 -0.03670 0.000001000.00000 145 D71 0.02700 -0.04466 0.000001000.00000 146 D72 -0.00320 0.10179 0.000001000.00000 147 D73 -0.00472 0.03222 0.000001000.00000 148 D74 -0.04146 0.02426 0.000001000.00000 149 D75 -0.07166 0.17071 0.000001000.00000 150 D76 0.02116 -0.06085 0.000001000.00000 151 D77 -0.01559 -0.06882 0.000001000.00000 152 D78 -0.04578 0.07763 0.000001000.00000 153 D79 0.11022 -0.03090 0.000001000.00000 154 D80 0.12882 0.00039 0.000001000.00000 155 D81 0.10982 0.00241 0.000001000.00000 156 D82 0.12842 0.03370 0.000001000.00000 157 D83 0.14887 -0.14056 0.000001000.00000 158 D84 0.16748 -0.10927 0.000001000.00000 159 D85 -0.13454 -0.03003 0.000001000.00000 160 D86 -0.14921 -0.05457 0.000001000.00000 RFO step: Lambda0=1.157143204D-07 Lambda=-6.54054355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06170630 RMS(Int)= 0.00254817 Iteration 2 RMS(Cart)= 0.00302257 RMS(Int)= 0.00050997 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00050995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00042 0.00000 0.00845 0.00854 2.64420 R2 2.82487 -0.00495 0.00000 -0.03797 -0.03798 2.78688 R3 2.08281 -0.00036 0.00000 -0.00109 -0.00109 2.08172 R4 4.08845 -0.00090 0.00000 -0.03648 -0.03693 4.05152 R5 2.64106 -0.00013 0.00000 0.00571 0.00566 2.64672 R6 2.07662 0.00021 0.00000 0.00381 0.00381 2.08043 R7 2.63843 -0.00331 0.00000 -0.01838 -0.01851 2.61991 R8 2.07844 -0.00022 0.00000 -0.00090 -0.00090 2.07755 R9 2.82808 -0.00647 0.00000 -0.05682 -0.05670 2.77138 R10 2.08465 -0.00094 0.00000 -0.00733 -0.00733 2.07733 R11 4.13824 -0.00204 0.00000 -0.03031 -0.02991 4.10833 R12 2.87283 0.00127 0.00000 0.01622 0.01637 2.88919 R13 2.12374 0.00035 0.00000 0.00115 0.00115 2.12489 R14 2.12651 0.00010 0.00000 0.00205 0.00205 2.12856 R15 2.12200 -0.00017 0.00000 0.00289 0.00289 2.12489 R16 2.12920 -0.00008 0.00000 -0.00334 -0.00334 2.12586 R17 2.81780 -0.00148 0.00000 -0.01161 -0.01180 2.80600 R18 2.66387 -0.00052 0.00000 -0.00278 -0.00314 2.66073 R19 2.30608 0.00017 0.00000 0.00150 0.00150 2.30758 R20 2.66528 -0.00108 0.00000 0.00033 0.00050 2.66578 R21 2.06640 -0.00032 0.00000 -0.00153 -0.00153 2.06487 R22 2.81141 -0.00094 0.00000 -0.00947 -0.00914 2.80227 R23 2.06384 -0.00005 0.00000 -0.00073 -0.00073 2.06311 R24 2.66495 -0.00021 0.00000 0.00155 0.00151 2.66647 R25 2.30563 0.00072 0.00000 0.00407 0.00407 2.30970 A1 2.07168 -0.00032 0.00000 0.01083 0.01011 2.08179 A2 2.10544 0.00038 0.00000 -0.00159 -0.00177 2.10367 A3 1.62895 0.00055 0.00000 0.00715 0.00771 1.63666 A4 2.02783 0.00011 0.00000 -0.00664 -0.00575 2.02208 A5 1.76425 -0.00113 0.00000 -0.03708 -0.03780 1.72645 A6 1.69195 0.00015 0.00000 0.02321 0.02335 1.71531 A7 2.05801 -0.00030 0.00000 0.00399 0.00354 2.06155 A8 2.11118 0.00015 0.00000 -0.00688 -0.00677 2.10441 A9 2.10254 0.00013 0.00000 0.00022 0.00045 2.10299 A10 2.06441 0.00035 0.00000 -0.00322 -0.00396 2.06045 A11 2.09841 0.00004 0.00000 0.00909 0.00931 2.10772 A12 2.10540 -0.00035 0.00000 -0.00140 -0.00118 2.10421 A13 2.10053 0.00015 0.00000 -0.00527 -0.00592 2.09461 A14 2.09878 0.00011 0.00000 0.01146 0.01156 2.11034 A15 1.59601 0.00093 0.00000 0.00839 0.00880 1.60481 A16 2.02027 -0.00013 0.00000 -0.00258 -0.00200 2.01827 A17 1.73705 -0.00125 0.00000 0.00342 0.00289 1.73994 A18 1.71601 -0.00005 0.00000 -0.02139 -0.02146 1.69454 A19 1.97912 0.00086 0.00000 0.01367 0.01134 1.99046 A20 1.93177 -0.00154 0.00000 -0.03097 -0.03088 1.90089 A21 1.88630 -0.00071 0.00000 -0.03061 -0.02952 1.85679 A22 1.91183 0.00081 0.00000 0.02453 0.02563 1.93746 A23 1.90624 -0.00005 0.00000 0.00127 0.00169 1.90793 A24 1.84330 0.00061 0.00000 0.02231 0.02124 1.86454 A25 1.97687 -0.00027 0.00000 0.00495 0.00223 1.97910 A26 1.93473 -0.00080 0.00000 -0.02079 -0.01944 1.91529 A27 1.86354 0.00015 0.00000 0.01098 0.01109 1.87463 A28 1.92233 0.00079 0.00000 0.00245 0.00273 1.92506 A29 1.89926 0.00010 0.00000 0.01468 0.01577 1.91503 A30 1.86229 0.00003 0.00000 -0.01232 -0.01268 1.84960 A31 1.90470 -0.00032 0.00000 -0.00326 -0.00385 1.90085 A32 2.35308 0.00001 0.00000 -0.00102 -0.00086 2.35221 A33 2.02540 0.00031 0.00000 0.00425 0.00441 2.02981 A34 1.77065 -0.00073 0.00000 -0.02045 -0.02030 1.75035 A35 1.88988 -0.00026 0.00000 -0.00376 -0.00449 1.88539 A36 1.54590 0.00044 0.00000 0.02580 0.02617 1.57207 A37 1.86295 0.00054 0.00000 0.00385 0.00366 1.86662 A38 2.09690 -0.00014 0.00000 -0.00619 -0.00617 2.09073 A39 2.19475 -0.00018 0.00000 -0.00083 -0.00059 2.19416 A40 1.85561 0.00032 0.00000 0.01180 0.01149 1.86709 A41 1.72464 -0.00064 0.00000 -0.00733 -0.00703 1.71761 A42 1.59103 -0.00025 0.00000 -0.05255 -0.05227 1.53875 A43 1.87067 -0.00002 0.00000 0.00063 0.00026 1.87093 A44 2.19627 0.00003 0.00000 0.01216 0.01205 2.20832 A45 2.10206 0.00028 0.00000 0.01383 0.01278 2.11484 A46 1.90257 -0.00030 0.00000 -0.00418 -0.00464 1.89793 A47 2.35509 -0.00005 0.00000 0.00093 0.00005 2.35514 A48 2.02551 0.00035 0.00000 0.00369 0.00283 2.02833 A49 1.88319 0.00012 0.00000 0.00408 0.00355 1.88674 D1 0.62158 -0.00048 0.00000 -0.01825 -0.01912 0.60247 D2 -2.68136 -0.00060 0.00000 -0.03682 -0.03735 -2.71871 D3 -2.95024 -0.00002 0.00000 -0.01302 -0.01363 -2.96387 D4 0.03000 -0.00014 0.00000 -0.03158 -0.03186 -0.00186 D5 -1.20336 0.00056 0.00000 0.01834 0.01823 -1.18513 D6 1.77688 0.00044 0.00000 -0.00023 0.00000 1.77688 D7 -0.68687 0.00077 0.00000 0.10630 0.10575 -0.58111 D8 -2.85793 0.00055 0.00000 0.11555 0.11551 -2.74242 D9 1.40332 0.00084 0.00000 0.13476 0.13439 1.53771 D10 2.86616 0.00025 0.00000 0.10031 0.09978 2.96594 D11 0.69510 0.00004 0.00000 0.10956 0.10954 0.80463 D12 -1.32684 0.00032 0.00000 0.12877 0.12842 -1.19842 D13 1.05961 0.00066 0.00000 0.09602 0.09519 1.15480 D14 -1.11146 0.00044 0.00000 0.10527 0.10495 -1.00651 D15 -3.13340 0.00073 0.00000 0.12448 0.12383 -3.00957 D16 2.91276 -0.00022 0.00000 0.01402 0.01388 2.92663 D17 0.95605 -0.00040 0.00000 0.02004 0.02009 0.97614 D18 -1.26737 -0.00033 0.00000 0.01152 0.01119 -1.25617 D19 0.81655 0.00017 0.00000 0.00766 0.00822 0.82477 D20 -1.14016 -0.00001 0.00000 0.01368 0.01443 -1.12573 D21 2.91961 0.00006 0.00000 0.00516 0.00553 2.92514 D22 -1.25131 0.00028 0.00000 0.01699 0.01719 -1.23413 D23 3.07516 0.00010 0.00000 0.02301 0.02340 3.09856 D24 0.85175 0.00017 0.00000 0.01449 0.01451 0.86625 D25 0.02429 -0.00008 0.00000 -0.03106 -0.03123 -0.00694 D26 2.98204 0.00013 0.00000 -0.00404 -0.00393 2.97811 D27 -2.95678 0.00004 0.00000 -0.01190 -0.01232 -2.96910 D28 0.00097 0.00025 0.00000 0.01512 0.01498 0.01595 D29 -0.58298 0.00048 0.00000 -0.00404 -0.00363 -0.58661 D30 2.95000 0.00013 0.00000 -0.01414 -0.01410 2.93591 D31 1.19591 -0.00039 0.00000 0.00424 0.00412 1.20003 D32 2.74322 0.00023 0.00000 -0.03232 -0.03202 2.71119 D33 -0.00699 -0.00013 0.00000 -0.04242 -0.04249 -0.04947 D34 -1.76108 -0.00064 0.00000 -0.02404 -0.02427 -1.78535 D35 0.46626 -0.00011 0.00000 0.09303 0.09283 0.55909 D36 2.62284 0.00041 0.00000 0.11162 0.11093 2.73377 D37 -1.64965 -0.00010 0.00000 0.10417 0.10422 -1.54543 D38 -3.04990 0.00028 0.00000 0.10577 0.10577 -2.94413 D39 -0.89331 0.00079 0.00000 0.12436 0.12386 -0.76945 D40 1.11738 0.00029 0.00000 0.11691 0.11716 1.23454 D41 -1.23277 -0.00049 0.00000 0.08229 0.08213 -1.15064 D42 0.92382 0.00002 0.00000 0.10087 0.10022 1.02404 D43 2.93451 -0.00048 0.00000 0.09342 0.09352 3.02803 D44 -1.11939 0.00020 0.00000 0.02600 0.02569 -1.09370 D45 -3.05511 0.00037 0.00000 0.02477 0.02489 -3.03022 D46 1.11519 0.00021 0.00000 0.02169 0.02158 1.13677 D47 0.99447 0.00039 0.00000 0.02283 0.02192 1.01640 D48 -0.94125 0.00056 0.00000 0.02161 0.02113 -0.92012 D49 -3.05413 0.00040 0.00000 0.01852 0.01781 -3.03632 D50 3.05433 -0.00008 0.00000 0.01528 0.01489 3.06922 D51 1.11860 0.00009 0.00000 0.01405 0.01410 1.13270 D52 -0.99428 -0.00007 0.00000 0.01097 0.01078 -0.98350 D53 0.14484 -0.00006 0.00000 -0.12838 -0.12913 0.01572 D54 2.32263 -0.00069 0.00000 -0.15020 -0.15095 2.17168 D55 -1.92480 -0.00015 0.00000 -0.15514 -0.15549 -2.08029 D56 -2.02262 0.00072 0.00000 -0.11650 -0.11668 -2.13929 D57 0.15517 0.00008 0.00000 -0.13832 -0.13850 0.01667 D58 2.19093 0.00062 0.00000 -0.14326 -0.14304 2.04789 D59 2.24952 -0.00043 0.00000 -0.15746 -0.15810 2.09142 D60 -1.85588 -0.00107 0.00000 -0.17928 -0.17992 -2.03580 D61 0.17988 -0.00052 0.00000 -0.18422 -0.18446 -0.00459 D62 -2.01063 0.00058 0.00000 0.06033 0.06088 -1.94975 D63 -0.03360 0.00018 0.00000 0.04906 0.04886 0.01526 D64 2.61339 0.00053 0.00000 0.04364 0.04365 2.65704 D65 1.13258 0.00029 0.00000 0.08738 0.08786 1.22044 D66 3.10961 -0.00011 0.00000 0.07611 0.07584 -3.09774 D67 -0.52658 0.00024 0.00000 0.07069 0.07063 -0.45595 D68 0.01861 -0.00014 0.00000 -0.06374 -0.06358 -0.04497 D69 -3.12426 0.00009 0.00000 -0.08511 -0.08494 3.07398 D70 0.09670 -0.00025 0.00000 -0.03484 -0.03507 0.06162 D71 1.92809 -0.00084 0.00000 -0.03807 -0.03824 1.88984 D72 -1.71383 -0.00019 0.00000 0.01925 0.01915 -1.69467 D73 -1.79739 0.00046 0.00000 -0.01172 -0.01176 -1.80915 D74 0.03400 -0.00014 0.00000 -0.01495 -0.01493 0.01906 D75 2.67527 0.00051 0.00000 0.04237 0.04246 2.71773 D76 1.87450 0.00005 0.00000 -0.00407 -0.00423 1.87027 D77 -2.57730 -0.00054 0.00000 -0.00730 -0.00740 -2.58470 D78 0.06397 0.00011 0.00000 0.05002 0.05000 0.11397 D79 1.89972 0.00017 0.00000 -0.01332 -0.01354 1.88617 D80 -1.23415 0.00005 0.00000 -0.09022 -0.09034 -1.32449 D81 -0.02392 0.00007 0.00000 -0.02345 -0.02334 -0.04725 D82 3.12540 -0.00005 0.00000 -0.10035 -0.10013 3.02527 D83 -2.69755 -0.00045 0.00000 -0.07676 -0.07703 -2.77459 D84 0.45177 -0.00057 0.00000 -0.15367 -0.15383 0.29794 D85 0.00268 0.00004 0.00000 0.05424 0.05412 0.05680 D86 3.13818 0.00014 0.00000 0.11483 0.11469 -3.03031 Item Value Threshold Converged? Maximum Force 0.006474 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.288834 0.001800 NO RMS Displacement 0.061741 0.001200 NO Predicted change in Energy=-3.683726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.295935 -0.849356 0.987989 2 6 0 -3.032226 -0.854537 0.387227 3 6 0 -2.455089 0.377122 0.053202 4 6 0 -3.173460 1.530202 0.329699 5 6 0 -4.637136 1.522232 0.238268 6 6 0 -5.276383 0.180395 0.596538 7 1 0 -2.439495 -1.780949 0.337770 8 1 0 -4.715003 -1.772993 1.417873 9 1 0 -2.698479 2.519702 0.268964 10 1 0 -5.046991 2.348521 0.881413 11 1 0 -4.890339 1.782709 -0.827933 12 1 0 -6.033209 0.315583 1.417094 13 1 0 -5.846548 -0.216769 -0.288163 14 1 0 -1.408184 0.436429 -0.277150 15 6 0 -4.875198 0.401348 3.445373 16 6 0 -3.585236 0.041616 2.803941 17 6 0 -2.939122 1.251154 2.472975 18 6 0 -3.814859 2.356048 2.932619 19 8 0 -4.995606 1.803916 3.472989 20 1 0 -3.088805 -0.894546 3.070613 21 1 0 -1.865718 1.399081 2.339395 22 8 0 -3.709343 3.572084 2.995839 23 8 0 -5.790742 -0.230304 3.949288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399250 0.000000 3 C 2.401413 1.400586 0.000000 4 C 2.712120 2.389610 1.386399 0.000000 5 C 2.510563 2.871751 2.471205 1.466551 0.000000 6 C 1.474754 2.480149 2.879864 2.513060 1.528896 7 H 2.176469 1.100916 2.176807 3.391532 3.968693 8 H 1.101601 2.176587 3.404781 3.804153 3.500862 9 H 3.797290 3.392766 2.167127 1.099275 2.180431 10 H 3.286618 3.816160 3.360105 2.117582 1.124443 11 H 3.252484 3.447356 2.946611 2.086035 1.126385 12 H 2.135260 3.381672 3.829743 3.291792 2.189670 13 H 2.105500 2.963665 3.459947 3.252548 2.182643 14 H 3.404839 2.178417 1.099391 2.163517 3.445396 15 C 2.817542 3.784977 4.167054 3.725272 3.405668 16 C 2.143969 2.636174 2.992718 2.916732 3.143468 17 C 2.908310 2.965290 2.617923 2.174032 2.819690 18 C 3.779898 4.171257 3.749155 2.805104 2.937842 19 O 3.701975 4.521522 4.492762 3.643544 3.266691 20 H 2.407598 2.684281 3.335192 3.660490 4.032409 21 H 3.575992 3.201639 2.572632 2.401304 3.480037 22 O 4.891287 5.182501 4.521068 3.400700 3.559058 23 O 3.374458 4.548336 5.164788 4.801143 4.263081 6 7 8 9 10 6 C 0.000000 7 H 3.458578 0.000000 8 H 2.192136 2.518854 0.000000 9 H 3.496463 4.308991 4.879917 0.000000 10 H 2.198760 4.913970 4.169518 2.433086 0.000000 11 H 2.178430 4.479414 4.209204 2.559412 1.807359 12 H 1.124443 4.298275 2.469780 4.158938 2.322157 13 H 1.124955 3.800850 2.571533 4.208207 2.930514 14 H 3.973897 2.521605 4.323159 2.510603 4.270748 15 C 2.885416 4.511348 2.977277 4.394895 3.224109 16 C 2.784217 3.273601 2.547619 3.654224 3.339858 17 C 3.182818 3.741975 3.662303 2.554366 2.860139 18 C 3.510953 5.073422 4.489286 2.892774 2.392833 19 O 3.314910 5.405050 4.134794 4.006859 2.648678 20 H 3.473045 2.945463 2.479464 4.433811 4.375451 21 H 4.019376 3.801094 4.362303 2.497191 3.625969 22 O 4.440250 6.110058 5.663142 3.092767 2.785177 23 O 3.416748 5.165116 3.153596 5.537997 4.076193 11 12 13 14 15 11 H 0.000000 12 H 2.915263 0.000000 13 H 2.281140 1.796147 0.000000 14 H 3.773756 4.927061 4.486187 0.000000 15 C 4.491049 2.337147 3.907029 5.087101 0.000000 16 C 4.233816 2.826831 3.839453 3.793225 1.484872 17 C 3.871148 3.400523 4.269873 3.251267 2.327256 18 C 3.953115 3.373631 4.595714 4.447431 2.282123 19 O 4.302262 2.741981 4.353566 5.366858 1.407998 20 H 5.060818 3.587206 4.398398 3.975362 2.238523 21 H 4.396301 4.403702 5.036074 2.825304 3.357920 22 O 4.383817 4.300882 5.450480 5.083319 3.408059 23 O 5.261633 2.601689 4.237840 6.124878 1.221121 16 17 18 19 20 16 C 0.000000 17 C 1.410668 0.000000 18 C 2.329352 1.482895 0.000000 19 O 2.354246 2.352595 1.411033 0.000000 20 H 1.092683 2.232399 3.333550 3.328587 0.000000 21 H 2.239477 1.091752 2.250967 3.353376 2.700249 22 O 3.537857 2.500669 1.222242 2.237982 4.510148 23 O 2.500004 3.536376 3.409831 2.235431 2.917833 21 22 23 21 H 0.000000 22 O 2.924349 0.000000 23 O 4.544499 4.438405 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419690 -1.329352 0.046371 2 6 0 -2.333440 -0.575938 -0.698834 3 6 0 -2.271443 0.819987 -0.602969 4 6 0 -1.313238 1.374334 0.231684 5 6 0 -0.925887 0.682116 1.465201 6 6 0 -0.994838 -0.842377 1.371986 7 1 0 -2.962396 -1.055932 -1.464363 8 1 0 -1.319040 -2.413322 -0.122165 9 1 0 -1.091675 2.450599 0.200582 10 1 0 0.103105 1.021476 1.765835 11 1 0 -1.633734 1.038861 2.265469 12 1 0 -0.001698 -1.295031 1.642446 13 1 0 -1.730315 -1.236007 2.126739 14 1 0 -2.859775 1.456758 -1.279022 15 6 0 1.378128 -1.158002 -0.238927 16 6 0 0.269441 -0.679988 -1.103311 17 6 0 0.302472 0.729954 -1.072415 18 6 0 1.445014 1.122990 -0.212706 19 8 0 2.042001 -0.044021 0.309506 20 1 0 -0.065875 -1.291911 -1.944185 21 1 0 -0.090081 1.406001 -1.834507 22 8 0 1.986655 2.180745 0.073044 23 8 0 1.825391 -2.254705 0.058286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265804 0.8874719 0.6764656 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4575946821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.010436 -0.004138 -0.016537 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486114650462E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012019707 -0.006164899 -0.000431460 2 6 0.001076104 0.000919606 0.001312825 3 6 0.003654196 -0.011898174 -0.002317218 4 6 0.012574076 0.003835572 0.003346954 5 6 -0.018132232 -0.000894811 -0.001603949 6 6 -0.007478123 0.011015972 -0.002550928 7 1 -0.000591413 0.001181273 -0.000488747 8 1 0.000572514 -0.000979848 0.000578821 9 1 0.002525870 0.002407805 -0.000916929 10 1 -0.004119017 -0.001247529 -0.000415511 11 1 -0.002990554 -0.000096502 -0.000212261 12 1 -0.001427293 0.001754865 -0.001282037 13 1 -0.000260460 0.001279361 -0.001581775 14 1 0.000356136 -0.001113592 0.000327321 15 6 -0.001517940 0.000309523 0.004117305 16 6 0.004213297 -0.002195753 -0.000247049 17 6 0.001086097 -0.001029134 -0.003325674 18 6 0.001036773 0.003551413 0.005687273 19 8 -0.002054887 0.002884965 0.001132364 20 1 0.000758759 -0.000675919 -0.000529208 21 1 0.000680220 0.000045960 0.002993952 22 8 -0.001955593 -0.003738775 -0.002620286 23 8 -0.000026238 0.000848620 -0.000973782 ------------------------------------------------------------------- Cartesian Forces: Max 0.018132232 RMS 0.004265839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021546415 RMS 0.002652442 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10540 -0.00606 0.00252 0.00637 0.01230 Eigenvalues --- 0.01367 0.01743 0.01934 0.02146 0.02772 Eigenvalues --- 0.02910 0.03382 0.03458 0.03638 0.03978 Eigenvalues --- 0.04728 0.04870 0.05065 0.05489 0.06843 Eigenvalues --- 0.07200 0.07497 0.07722 0.07896 0.08520 Eigenvalues --- 0.09043 0.09159 0.09897 0.10123 0.10660 Eigenvalues --- 0.11935 0.13492 0.14064 0.14790 0.15765 Eigenvalues --- 0.16091 0.20314 0.22581 0.24501 0.24974 Eigenvalues --- 0.25942 0.27570 0.28001 0.31051 0.34185 Eigenvalues --- 0.35379 0.36921 0.37204 0.37230 0.37233 Eigenvalues --- 0.37237 0.37244 0.37260 0.37275 0.37404 Eigenvalues --- 0.37441 0.37745 0.38945 0.44571 0.52775 Eigenvalues --- 0.59667 0.80416 1.007951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59660 0.56043 0.16807 -0.15565 -0.14376 D83 R1 R5 D2 D32 1 -0.13537 -0.13489 0.12027 -0.11914 0.11200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14788 -0.13489 -0.00063 -0.10540 2 R2 -0.05252 -0.03304 0.00060 -0.00606 3 R3 -0.00070 -0.00337 0.00020 0.00252 4 R4 -0.40140 0.56043 -0.00088 0.00637 5 R5 -0.08754 0.12027 0.00151 0.01230 6 R6 -0.00068 -0.00146 0.00032 0.01367 7 R7 0.05676 -0.15565 -0.00025 0.01743 8 R8 -0.00065 -0.00121 -0.00032 0.01934 9 R9 0.05425 -0.03289 0.00012 0.02146 10 R10 -0.00065 -0.00325 -0.00021 0.02772 11 R11 -0.43744 0.59660 -0.00119 0.02910 12 R12 0.00767 -0.01454 -0.00057 0.03382 13 R13 -0.00120 -0.00055 -0.00019 0.03458 14 R14 -0.00124 0.00168 0.00123 0.03638 15 R15 -0.00120 0.00478 0.00123 0.03978 16 R16 -0.00121 0.00286 -0.00079 0.04728 17 R17 0.00707 -0.01484 0.00024 0.04870 18 R18 0.01916 -0.01423 0.00054 0.05065 19 R19 0.00082 0.00009 -0.00022 0.05489 20 R20 0.10525 -0.14376 0.00050 0.06843 21 R21 -0.00050 -0.00605 0.00019 0.07200 22 R22 -0.01434 -0.00631 -0.00022 0.07497 23 R23 -0.00048 -0.01294 -0.00059 0.07722 24 R24 0.00057 -0.00895 0.00079 0.07896 25 R25 0.00080 0.00040 0.00107 0.08520 26 A1 -0.00587 0.02716 0.00264 0.09043 27 A2 -0.02555 -0.00421 -0.00291 0.09159 28 A3 0.01086 -0.04423 0.00124 0.09897 29 A4 0.03126 0.01493 0.00044 0.10123 30 A5 -0.01789 -0.01205 0.00172 0.10660 31 A6 0.00564 -0.03550 0.00010 0.11935 32 A7 0.04075 0.01092 0.00023 0.13492 33 A8 -0.02222 0.00324 0.00115 0.14064 34 A9 -0.01858 -0.01826 -0.00084 0.14790 35 A10 -0.04431 0.00425 0.00025 0.15765 36 A11 0.01969 -0.02694 0.00072 0.16091 37 A12 0.02392 0.01943 0.00129 0.20314 38 A13 0.00464 0.02867 -0.00277 0.22581 39 A14 0.02346 0.01392 -0.00063 0.24501 40 A15 -0.02081 -0.02118 -0.00003 0.24974 41 A16 -0.02807 -0.00611 -0.00010 0.25942 42 A17 -0.00191 -0.03702 0.00383 0.27570 43 A18 0.02512 -0.04064 -0.00044 0.28001 44 A19 0.03955 0.01863 -0.00060 0.31051 45 A20 -0.01757 -0.00615 0.01420 0.34185 46 A21 -0.00636 -0.01054 0.00902 0.35379 47 A22 -0.01258 0.00612 -0.00689 0.36921 48 A23 -0.01059 -0.01275 0.00060 0.37204 49 A24 0.00602 0.00311 -0.00010 0.37230 50 A25 -0.04165 0.00488 0.00036 0.37233 51 A26 0.01490 0.00973 0.00001 0.37237 52 A27 0.01041 -0.00959 0.00052 0.37244 53 A28 0.01057 0.00716 0.00008 0.37260 54 A29 0.01286 -0.00890 -0.00069 0.37275 55 A30 -0.00466 -0.00447 0.00172 0.37404 56 A31 0.01356 -0.00334 0.00307 0.37441 57 A32 -0.00925 0.00138 0.00044 0.37745 58 A33 -0.00414 0.00145 -0.02468 0.38945 59 A34 0.06510 -0.06583 -0.00239 0.44571 60 A35 0.02453 -0.01173 0.00091 0.52775 61 A36 -0.05619 -0.01787 0.00923 0.59667 62 A37 -0.04041 0.02321 0.00280 0.80416 63 A38 0.00915 0.01111 -0.00353 1.00795 64 A39 0.01982 0.01477 0.000001000.00000 65 A40 0.01106 -0.03445 0.000001000.00000 66 A41 -0.04549 0.00301 0.000001000.00000 67 A42 0.05263 -0.09485 0.000001000.00000 68 A43 0.02136 0.00954 0.000001000.00000 69 A44 -0.03054 0.03464 0.000001000.00000 70 A45 -0.00307 0.01642 0.000001000.00000 71 A46 -0.00859 -0.00018 0.000001000.00000 72 A47 0.00249 0.01304 0.000001000.00000 73 A48 0.00708 -0.01126 0.000001000.00000 74 A49 0.02224 -0.02726 0.000001000.00000 75 D1 0.08691 -0.09163 0.000001000.00000 76 D2 0.08485 -0.11914 0.000001000.00000 77 D3 0.09399 0.01308 0.000001000.00000 78 D4 0.09194 -0.01442 0.000001000.00000 79 D5 0.10243 -0.05678 0.000001000.00000 80 D6 0.10037 -0.08428 0.000001000.00000 81 D7 0.00085 0.08261 0.000001000.00000 82 D8 0.00575 0.06231 0.000001000.00000 83 D9 -0.00199 0.06779 0.000001000.00000 84 D10 0.00710 -0.01261 0.000001000.00000 85 D11 0.01200 -0.03290 0.000001000.00000 86 D12 0.00426 -0.02743 0.000001000.00000 87 D13 0.00148 0.03037 0.000001000.00000 88 D14 0.00638 0.01008 0.000001000.00000 89 D15 -0.00136 0.01555 0.000001000.00000 90 D16 -0.10961 0.02889 0.000001000.00000 91 D17 -0.10063 0.03498 0.000001000.00000 92 D18 -0.10510 0.02938 0.000001000.00000 93 D19 -0.10297 0.01281 0.000001000.00000 94 D20 -0.09399 0.01891 0.000001000.00000 95 D21 -0.09846 0.01331 0.000001000.00000 96 D22 -0.13255 0.00930 0.000001000.00000 97 D23 -0.12357 0.01539 0.000001000.00000 98 D24 -0.12804 0.00979 0.000001000.00000 99 D25 -0.09635 0.00684 0.000001000.00000 100 D26 -0.09937 -0.01480 0.000001000.00000 101 D27 -0.09390 0.03203 0.000001000.00000 102 D28 -0.09692 0.01039 0.000001000.00000 103 D29 0.07408 0.08607 0.000001000.00000 104 D30 0.08002 -0.02394 0.000001000.00000 105 D31 0.06014 0.03485 0.000001000.00000 106 D32 0.07747 0.11200 0.000001000.00000 107 D33 0.08341 0.00199 0.000001000.00000 108 D34 0.06353 0.06078 0.000001000.00000 109 D35 0.01250 -0.08465 0.000001000.00000 110 D36 0.01096 -0.06792 0.000001000.00000 111 D37 0.00621 -0.07268 0.000001000.00000 112 D38 0.01730 0.02352 0.000001000.00000 113 D39 0.01576 0.04025 0.000001000.00000 114 D40 0.01101 0.03549 0.000001000.00000 115 D41 0.03709 -0.04439 0.000001000.00000 116 D42 0.03555 -0.02766 0.000001000.00000 117 D43 0.03080 -0.03242 0.000001000.00000 118 D44 -0.09634 0.01342 0.000001000.00000 119 D45 -0.10504 0.01143 0.000001000.00000 120 D46 -0.10763 0.00921 0.000001000.00000 121 D47 -0.09642 0.03288 0.000001000.00000 122 D48 -0.10512 0.03089 0.000001000.00000 123 D49 -0.10772 0.02868 0.000001000.00000 124 D50 -0.11958 0.00755 0.000001000.00000 125 D51 -0.12828 0.00556 0.000001000.00000 126 D52 -0.13088 0.00334 0.000001000.00000 127 D53 -0.02071 0.00528 0.000001000.00000 128 D54 -0.02351 0.02708 0.000001000.00000 129 D55 -0.01540 0.02057 0.000001000.00000 130 D56 -0.01730 -0.00544 0.000001000.00000 131 D57 -0.02010 0.01636 0.000001000.00000 132 D58 -0.01200 0.00985 0.000001000.00000 133 D59 -0.01065 -0.00504 0.000001000.00000 134 D60 -0.01345 0.01676 0.000001000.00000 135 D61 -0.00534 0.01025 0.000001000.00000 136 D62 -0.08573 -0.01330 0.000001000.00000 137 D63 -0.04556 -0.04533 0.000001000.00000 138 D64 -0.06051 0.04421 0.000001000.00000 139 D65 -0.09344 0.01010 0.000001000.00000 140 D66 -0.05326 -0.02192 0.000001000.00000 141 D67 -0.06822 0.06761 0.000001000.00000 142 D68 0.11263 0.04973 0.000001000.00000 143 D69 0.11856 0.03122 0.000001000.00000 144 D70 0.06751 -0.03917 0.000001000.00000 145 D71 0.02950 -0.04580 0.000001000.00000 146 D72 0.00264 0.09870 0.000001000.00000 147 D73 0.00108 0.03020 0.000001000.00000 148 D74 -0.03693 0.02357 0.000001000.00000 149 D75 -0.06378 0.16807 0.000001000.00000 150 D76 0.02280 -0.06507 0.000001000.00000 151 D77 -0.01522 -0.07170 0.000001000.00000 152 D78 -0.04207 0.07280 0.000001000.00000 153 D79 0.10795 -0.02801 0.000001000.00000 154 D80 0.12723 0.00242 0.000001000.00000 155 D81 0.10771 0.00549 0.000001000.00000 156 D82 0.12698 0.03592 0.000001000.00000 157 D83 0.14173 -0.13537 0.000001000.00000 158 D84 0.16101 -0.10494 0.000001000.00000 159 D85 -0.13598 -0.03538 0.000001000.00000 160 D86 -0.15112 -0.06037 0.000001000.00000 RFO step: Lambda0=3.745779322D-06 Lambda=-6.19082118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08496148 RMS(Int)= 0.00297544 Iteration 2 RMS(Cart)= 0.00380855 RMS(Int)= 0.00113433 Iteration 3 RMS(Cart)= 0.00000642 RMS(Int)= 0.00113432 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64420 -0.00103 0.00000 -0.01534 -0.01577 2.62843 R2 2.78688 0.01583 0.00000 0.07145 0.07209 2.85897 R3 2.08172 0.00083 0.00000 0.00127 0.00127 2.08300 R4 4.05152 0.00319 0.00000 0.00897 0.00835 4.05987 R5 2.64672 -0.00443 0.00000 -0.03242 -0.03254 2.61419 R6 2.08043 -0.00129 0.00000 -0.00542 -0.00542 2.07501 R7 2.61991 0.01024 0.00000 0.02659 0.02692 2.64683 R8 2.07755 0.00018 0.00000 -0.00193 -0.00193 2.07562 R9 2.77138 0.02155 0.00000 0.08570 0.08568 2.85706 R10 2.07733 0.00331 0.00000 0.01007 0.01007 2.08740 R11 4.10833 0.00346 0.00000 0.05770 0.05782 4.16614 R12 2.88919 -0.00660 0.00000 -0.03047 -0.02968 2.85951 R13 2.12489 0.00035 0.00000 0.00293 0.00293 2.12782 R14 2.12856 0.00085 0.00000 0.00920 0.00920 2.13776 R15 2.12489 0.00024 0.00000 -0.00116 -0.00116 2.12373 R16 2.12586 0.00092 0.00000 0.00591 0.00591 2.13176 R17 2.80600 0.00475 0.00000 0.02165 0.02142 2.82743 R18 2.66073 0.00168 0.00000 0.00296 0.00247 2.66320 R19 2.30758 -0.00082 0.00000 0.00129 0.00129 2.30887 R20 2.66578 0.00034 0.00000 -0.01187 -0.01206 2.65372 R21 2.06487 0.00079 0.00000 0.00267 0.00267 2.06755 R22 2.80227 0.00295 0.00000 0.00798 0.00841 2.81068 R23 2.06311 0.00031 0.00000 -0.00031 -0.00031 2.06280 R24 2.66647 0.00031 0.00000 -0.00111 -0.00119 2.66528 R25 2.30970 -0.00402 0.00000 -0.00474 -0.00474 2.30496 A1 2.08179 0.00183 0.00000 0.01632 0.01690 2.09869 A2 2.10367 -0.00125 0.00000 -0.03663 -0.03707 2.06660 A3 1.63666 -0.00105 0.00000 0.04078 0.04004 1.67670 A4 2.02208 -0.00084 0.00000 0.00947 0.00936 2.03144 A5 1.72645 0.00220 0.00000 -0.02403 -0.02598 1.70047 A6 1.71531 -0.00045 0.00000 0.00779 0.01031 1.72561 A7 2.06155 0.00158 0.00000 0.00969 0.00896 2.07051 A8 2.10441 -0.00038 0.00000 0.00054 0.00087 2.10528 A9 2.10299 -0.00114 0.00000 -0.00730 -0.00719 2.09580 A10 2.06045 -0.00092 0.00000 -0.00949 -0.00955 2.05090 A11 2.10772 -0.00075 0.00000 -0.01088 -0.01120 2.09652 A12 2.10421 0.00160 0.00000 0.01593 0.01570 2.11991 A13 2.09461 -0.00039 0.00000 0.00342 0.00394 2.09855 A14 2.11034 0.00017 0.00000 0.01826 0.01721 2.12755 A15 1.60481 -0.00194 0.00000 -0.03821 -0.03868 1.56613 A16 2.01827 0.00006 0.00000 -0.01246 -0.01212 2.00615 A17 1.73994 0.00253 0.00000 0.03517 0.03364 1.77359 A18 1.69454 -0.00008 0.00000 -0.01972 -0.01774 1.67680 A19 1.99046 -0.00332 0.00000 -0.00909 -0.00977 1.98069 A20 1.90089 0.00398 0.00000 0.01485 0.01499 1.91587 A21 1.85679 0.00265 0.00000 0.01120 0.01112 1.86790 A22 1.93746 -0.00157 0.00000 -0.00220 -0.00247 1.93499 A23 1.90793 -0.00040 0.00000 -0.02654 -0.02580 1.88213 A24 1.86454 -0.00106 0.00000 0.01373 0.01339 1.87793 A25 1.97910 0.00055 0.00000 -0.01418 -0.01404 1.96506 A26 1.91529 0.00190 0.00000 0.02892 0.02887 1.94416 A27 1.87463 0.00033 0.00000 0.02234 0.02204 1.89667 A28 1.92506 -0.00183 0.00000 -0.00665 -0.00730 1.91776 A29 1.91503 -0.00090 0.00000 -0.01749 -0.01671 1.89832 A30 1.84960 -0.00005 0.00000 -0.01233 -0.01286 1.83674 A31 1.90085 0.00098 0.00000 0.01144 0.01019 1.91104 A32 2.35221 0.00014 0.00000 -0.00308 -0.00249 2.34973 A33 2.02981 -0.00111 0.00000 -0.00817 -0.00754 2.02228 A34 1.75035 0.00158 0.00000 0.06875 0.07005 1.82040 A35 1.88539 -0.00005 0.00000 -0.01094 -0.01533 1.87005 A36 1.57207 -0.00065 0.00000 -0.00839 -0.00547 1.56660 A37 1.86662 -0.00109 0.00000 -0.01240 -0.01180 1.85482 A38 2.09073 0.00053 0.00000 -0.01865 -0.01980 2.07093 A39 2.19416 0.00023 0.00000 0.00723 0.00704 2.20120 A40 1.86709 -0.00020 0.00000 -0.00536 -0.01043 1.85667 A41 1.71761 0.00086 0.00000 -0.07303 -0.06980 1.64781 A42 1.53875 0.00036 0.00000 0.00773 0.00951 1.54827 A43 1.87093 -0.00006 0.00000 0.00477 0.00340 1.87433 A44 2.20832 -0.00041 0.00000 -0.00133 -0.00123 2.20709 A45 2.11484 0.00004 0.00000 0.02630 0.02527 2.14012 A46 1.89793 0.00151 0.00000 0.00735 0.00686 1.90479 A47 2.35514 -0.00010 0.00000 0.00208 0.00199 2.35713 A48 2.02833 -0.00135 0.00000 -0.00732 -0.00735 2.02098 A49 1.88674 -0.00135 0.00000 -0.01602 -0.01713 1.86961 D1 0.60247 0.00104 0.00000 0.00904 0.00932 0.61179 D2 -2.71871 0.00130 0.00000 0.02662 0.02602 -2.69269 D3 -2.96387 0.00016 0.00000 -0.01743 -0.01605 -2.97993 D4 -0.00186 0.00042 0.00000 0.00014 0.00064 -0.00122 D5 -1.18513 -0.00126 0.00000 0.00985 0.01197 -1.17316 D6 1.77688 -0.00099 0.00000 0.02742 0.02866 1.80555 D7 -0.58111 -0.00102 0.00000 0.00195 0.00165 -0.57946 D8 -2.74242 -0.00047 0.00000 -0.00113 -0.00046 -2.74288 D9 1.53771 -0.00157 0.00000 -0.01343 -0.01306 1.52465 D10 2.96594 -0.00004 0.00000 0.03832 0.03761 3.00355 D11 0.80463 0.00050 0.00000 0.03524 0.03549 0.84012 D12 -1.19842 -0.00059 0.00000 0.02294 0.02289 -1.17553 D13 1.15480 -0.00047 0.00000 0.03966 0.03732 1.19212 D14 -1.00651 0.00007 0.00000 0.03657 0.03521 -0.97130 D15 -3.00957 -0.00102 0.00000 0.02427 0.02261 -2.98695 D16 2.92663 0.00076 0.00000 -0.12291 -0.12341 2.80322 D17 0.97614 0.00131 0.00000 -0.13477 -0.13489 0.84125 D18 -1.25617 0.00133 0.00000 -0.13634 -0.13653 -1.39270 D19 0.82477 -0.00126 0.00000 -0.14461 -0.14471 0.68006 D20 -1.12573 -0.00072 0.00000 -0.15647 -0.15619 -1.28192 D21 2.92514 -0.00069 0.00000 -0.15804 -0.15782 2.76732 D22 -1.23413 -0.00082 0.00000 -0.15050 -0.15052 -1.38465 D23 3.09856 -0.00027 0.00000 -0.16236 -0.16200 2.93657 D24 0.86625 -0.00024 0.00000 -0.16393 -0.16363 0.70262 D25 -0.00694 0.00040 0.00000 -0.00214 -0.00220 -0.00914 D26 2.97811 0.00008 0.00000 -0.03255 -0.03321 2.94490 D27 -2.96910 0.00005 0.00000 -0.02053 -0.01965 -2.98875 D28 0.01595 -0.00026 0.00000 -0.05095 -0.05066 -0.03471 D29 -0.58661 -0.00108 0.00000 -0.00512 -0.00540 -0.59201 D30 2.93591 -0.00061 0.00000 -0.03054 -0.03180 2.90410 D31 1.20003 0.00065 0.00000 0.01356 0.01125 1.21128 D32 2.71119 -0.00055 0.00000 0.02774 0.02861 2.73980 D33 -0.04947 -0.00008 0.00000 0.00232 0.00220 -0.04727 D34 -1.78535 0.00118 0.00000 0.04642 0.04525 -1.74009 D35 0.55909 0.00002 0.00000 0.00871 0.00909 0.56819 D36 2.73377 -0.00135 0.00000 0.01080 0.01036 2.74413 D37 -1.54543 0.00070 0.00000 0.03967 0.03951 -1.50592 D38 -2.94413 -0.00040 0.00000 0.03912 0.03968 -2.90445 D39 -0.76945 -0.00176 0.00000 0.04121 0.04094 -0.72851 D40 1.23454 0.00028 0.00000 0.07008 0.07009 1.30463 D41 -1.15064 0.00087 0.00000 0.03167 0.03344 -1.11720 D42 1.02404 -0.00049 0.00000 0.03376 0.03470 1.05874 D43 3.02803 0.00155 0.00000 0.06263 0.06385 3.09188 D44 -1.09370 0.00078 0.00000 -0.13273 -0.13261 -1.22631 D45 -3.03022 0.00057 0.00000 -0.10841 -0.10865 -3.13886 D46 1.13677 0.00043 0.00000 -0.13241 -0.13257 1.00420 D47 1.01640 0.00031 0.00000 -0.13262 -0.13302 0.88337 D48 -0.92012 0.00011 0.00000 -0.10830 -0.10906 -1.02918 D49 -3.03632 -0.00003 0.00000 -0.13230 -0.13298 3.11388 D50 3.06922 0.00094 0.00000 -0.14259 -0.14283 2.92639 D51 1.13270 0.00073 0.00000 -0.11827 -0.11887 1.01383 D52 -0.98350 0.00059 0.00000 -0.14226 -0.14279 -1.12629 D53 0.01572 -0.00034 0.00000 -0.01112 -0.01121 0.00451 D54 2.17168 0.00117 0.00000 0.01137 0.01078 2.18247 D55 -2.08029 -0.00049 0.00000 -0.01783 -0.01836 -2.09865 D56 -2.13929 -0.00188 0.00000 -0.02228 -0.02180 -2.16109 D57 0.01667 -0.00038 0.00000 0.00021 0.00020 0.01687 D58 2.04789 -0.00204 0.00000 -0.02899 -0.02895 2.01894 D59 2.09142 0.00060 0.00000 -0.02144 -0.02100 2.07042 D60 -2.03580 0.00210 0.00000 0.00106 0.00099 -2.03480 D61 -0.00459 0.00044 0.00000 -0.02814 -0.02815 -0.03274 D62 -1.94975 0.00014 0.00000 0.03453 0.03806 -1.91169 D63 0.01526 0.00037 0.00000 0.04643 0.04595 0.06121 D64 2.65704 -0.00017 0.00000 0.00804 0.00887 2.66592 D65 1.22044 -0.00042 0.00000 0.02609 0.02886 1.24931 D66 -3.09774 -0.00018 0.00000 0.03800 0.03675 -3.06098 D67 -0.45595 -0.00072 0.00000 -0.00039 -0.00032 -0.45627 D68 -0.04497 -0.00036 0.00000 -0.07941 -0.07801 -0.12297 D69 3.07398 0.00009 0.00000 -0.07271 -0.07071 3.00327 D70 0.06162 0.00021 0.00000 0.15375 0.15186 0.21348 D71 1.88984 0.00107 0.00000 0.07174 0.07145 1.96129 D72 -1.69467 0.00007 0.00000 0.14847 0.14828 -1.54640 D73 -1.80915 -0.00109 0.00000 0.08589 0.08426 -1.72490 D74 0.01906 -0.00023 0.00000 0.00388 0.00385 0.02291 D75 2.71773 -0.00122 0.00000 0.08060 0.08068 2.79841 D76 1.87027 -0.00058 0.00000 0.13730 0.13553 2.00580 D77 -2.58470 0.00028 0.00000 0.05529 0.05512 -2.52958 D78 0.11397 -0.00071 0.00000 0.13202 0.13195 0.24592 D79 1.88617 0.00004 0.00000 -0.08593 -0.08905 1.79712 D80 -1.32449 0.00112 0.00000 -0.04528 -0.04761 -1.37210 D81 -0.04725 -0.00006 0.00000 -0.05317 -0.05273 -0.09999 D82 3.02527 0.00102 0.00000 -0.01252 -0.01129 3.01398 D83 -2.77459 0.00101 0.00000 -0.11686 -0.11812 -2.89271 D84 0.29794 0.00209 0.00000 -0.07621 -0.07668 0.22126 D85 0.05680 0.00024 0.00000 0.08164 0.08009 0.13689 D86 -3.03031 -0.00064 0.00000 0.04929 0.04729 -2.98302 Item Value Threshold Converged? Maximum Force 0.021546 0.000450 NO RMS Force 0.002652 0.000300 NO Maximum Displacement 0.390029 0.001800 NO RMS Displacement 0.085194 0.001200 NO Predicted change in Energy=-3.870495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.229387 -0.871165 0.962292 2 6 0 -2.974868 -0.816552 0.364112 3 6 0 -2.441964 0.421677 0.053452 4 6 0 -3.212904 1.551697 0.354303 5 6 0 -4.720306 1.493924 0.253231 6 6 0 -5.295644 0.135503 0.590012 7 1 0 -2.354818 -1.719004 0.281506 8 1 0 -4.584282 -1.840521 1.348827 9 1 0 -2.784185 2.569683 0.346816 10 1 0 -5.176416 2.294372 0.900616 11 1 0 -4.989448 1.727760 -0.820370 12 1 0 -6.065060 0.237192 1.402819 13 1 0 -5.860652 -0.251673 -0.306329 14 1 0 -1.388569 0.509245 -0.245057 15 6 0 -4.916427 0.503650 3.428085 16 6 0 -3.634433 0.028592 2.820259 17 6 0 -2.897557 1.181600 2.504643 18 6 0 -3.699773 2.355353 2.941619 19 8 0 -4.960495 1.911812 3.392275 20 1 0 -3.222386 -0.930653 3.147544 21 1 0 -1.821253 1.236218 2.330994 22 8 0 -3.502949 3.556936 3.013788 23 8 0 -5.879330 -0.046959 3.940385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390906 0.000000 3 C 2.385856 1.383368 0.000000 4 C 2.696878 2.380201 1.400644 0.000000 5 C 2.517423 2.897783 2.525958 1.511890 0.000000 6 C 1.512903 2.518618 2.917752 2.529618 1.513190 7 H 2.167097 1.098047 2.154557 3.382173 3.989892 8 H 1.102275 2.146716 3.374175 3.791688 3.512458 9 H 3.782441 3.391643 2.194791 1.104605 2.216885 10 H 3.304738 3.848701 3.420804 2.169194 1.125994 11 H 3.241911 3.454714 2.993174 2.137045 1.131254 12 H 2.189113 3.426160 3.870613 3.310906 2.170091 13 H 2.157359 3.016012 3.502894 3.270954 2.158843 14 H 3.381342 2.155266 1.098371 2.184980 3.509751 15 C 2.905560 3.860119 4.185431 3.667224 3.331488 16 C 2.148389 2.679917 3.038374 2.928903 3.148961 17 C 2.892485 2.929243 2.606412 2.204627 2.913558 18 C 3.822126 4.150905 3.696308 2.752655 3.001829 19 O 3.766205 4.533923 4.439734 3.523214 3.175834 20 H 2.406848 2.796745 3.465726 3.736890 4.061944 21 H 3.480449 3.068113 2.497190 2.437936 3.576035 22 O 4.934007 5.140724 4.440621 3.343347 3.654949 23 O 3.502951 4.670964 5.209928 4.746105 4.160861 6 7 8 9 10 6 C 0.000000 7 H 3.490391 0.000000 8 H 2.233049 2.474763 0.000000 9 H 3.505967 4.310621 4.867676 0.000000 10 H 2.184355 4.944886 4.201054 2.470882 0.000000 11 H 2.149004 4.476113 4.195498 2.633314 1.821483 12 H 1.123832 4.341652 2.551962 4.161706 2.296494 13 H 1.128081 3.845710 2.625472 4.225079 2.899524 14 H 4.012762 2.485156 4.274863 2.558019 4.341317 15 C 2.886867 4.626337 3.150995 4.278921 3.108437 16 C 2.782994 3.337180 2.561427 3.646640 3.346117 17 C 3.242061 3.694646 3.648858 2.568238 3.000728 18 C 3.606188 5.048316 4.574353 2.759935 2.519898 19 O 3.334708 5.445114 4.289198 3.800519 2.530087 20 H 3.460645 3.096506 2.432694 4.504270 4.389500 21 H 4.039058 3.635716 4.250330 2.577272 3.797735 22 O 4.560115 6.051372 5.750992 2.933262 2.976584 23 O 3.405728 5.348394 3.407372 5.416685 3.900784 11 12 13 14 15 11 H 0.000000 12 H 2.884667 0.000000 13 H 2.222923 1.789402 0.000000 14 H 3.844749 4.965791 4.536770 0.000000 15 C 4.421895 2.343515 3.925293 5.092916 0.000000 16 C 4.239979 2.821453 3.848397 3.830287 1.496209 17 C 3.966108 3.484107 4.328484 3.207797 2.321249 18 C 4.026127 3.528327 4.692030 4.347952 2.268414 19 O 4.216764 2.825305 4.378427 5.287347 1.409306 20 H 5.092545 3.533939 4.398944 4.116544 2.237343 21 H 4.495573 4.457518 5.048370 2.711410 3.364575 22 O 4.500703 4.492252 5.575611 4.937518 3.390002 23 O 5.158130 2.560172 4.251687 6.163945 1.221803 16 17 18 19 20 16 C 0.000000 17 C 1.404288 0.000000 18 C 2.330840 1.487345 0.000000 19 O 2.373218 2.361529 1.410405 0.000000 20 H 1.094098 2.231692 3.326882 3.340737 0.000000 21 H 2.232792 1.091589 2.270279 3.381951 2.706521 22 O 3.536092 2.503587 1.219733 2.230275 4.498340 23 O 2.509971 3.530111 3.393981 2.231919 2.910131 21 22 23 21 H 0.000000 22 O 2.946190 0.000000 23 O 4.550239 4.415181 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519967 -1.277767 -0.111243 2 6 0 -2.373287 -0.389728 -0.757658 3 6 0 -2.225894 0.964699 -0.517846 4 6 0 -1.223742 1.357716 0.378274 5 6 0 -0.880140 0.487339 1.565790 6 6 0 -1.048013 -0.992394 1.297550 7 1 0 -3.043146 -0.737765 -1.555069 8 1 0 -1.534322 -2.336340 -0.418206 9 1 0 -0.892490 2.408356 0.459392 10 1 0 0.165627 0.715474 1.915345 11 1 0 -1.589212 0.770854 2.400399 12 1 0 -0.089898 -1.533369 1.526372 13 1 0 -1.804449 -1.409239 2.023231 14 1 0 -2.752945 1.696128 -1.145258 15 6 0 1.378889 -1.146220 -0.258240 16 6 0 0.266339 -0.660749 -1.132994 17 6 0 0.308999 0.741959 -1.081839 18 6 0 1.454430 1.120461 -0.211827 19 8 0 2.007956 -0.045393 0.357063 20 1 0 -0.024193 -1.266080 -1.996831 21 1 0 -0.135694 1.431128 -1.802160 22 8 0 2.006388 2.167814 0.081671 23 8 0 1.845037 -2.243801 0.007889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217006 0.8774692 0.6776716 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5916375049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999444 -0.031903 -0.000413 0.009732 Ang= -3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.460255823463E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019140713 0.005669434 -0.002584652 2 6 -0.003603605 -0.011360743 0.000902563 3 6 -0.002274325 0.021282601 -0.000723889 4 6 -0.008928553 -0.002053260 -0.002013252 5 6 0.018182683 0.003245048 -0.003715156 6 6 0.008822332 -0.012255819 0.003146857 7 1 0.000647243 -0.001963574 0.000391093 8 1 -0.002814412 0.001700853 0.001417924 9 1 0.000379896 -0.002999447 -0.002077209 10 1 0.001189057 -0.001925287 -0.001404842 11 1 0.001870947 0.002477940 0.003709464 12 1 0.001441318 -0.002289868 0.000540894 13 1 0.002890226 -0.002192002 0.001429218 14 1 0.000454172 0.001986043 -0.001156354 15 6 -0.003928710 -0.003478180 0.000101253 16 6 -0.001880118 -0.002033739 0.006249024 17 6 -0.001931858 0.005430655 -0.004099951 18 6 0.001301604 -0.000136769 -0.001292693 19 8 0.003980002 -0.003086435 0.003355503 20 1 0.000410390 -0.000595145 -0.002493079 21 1 0.000130154 0.001718772 0.004222540 22 8 0.000745395 0.002259242 -0.002104521 23 8 0.002056873 0.000599678 -0.001800732 ------------------------------------------------------------------- Cartesian Forces: Max 0.021282601 RMS 0.005366087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019367870 RMS 0.002970351 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10362 -0.00069 0.00314 0.00721 0.01208 Eigenvalues --- 0.01382 0.01736 0.01953 0.02141 0.02763 Eigenvalues --- 0.02897 0.03369 0.03493 0.03639 0.04031 Eigenvalues --- 0.04700 0.04899 0.05098 0.05519 0.06858 Eigenvalues --- 0.07139 0.07476 0.07697 0.07931 0.08445 Eigenvalues --- 0.08989 0.09037 0.09823 0.10212 0.10744 Eigenvalues --- 0.11930 0.13305 0.14287 0.14760 0.15725 Eigenvalues --- 0.16117 0.20320 0.22525 0.24518 0.25006 Eigenvalues --- 0.26047 0.27715 0.27959 0.31041 0.34306 Eigenvalues --- 0.35525 0.36990 0.37210 0.37230 0.37234 Eigenvalues --- 0.37238 0.37244 0.37262 0.37276 0.37391 Eigenvalues --- 0.37454 0.37710 0.40964 0.44487 0.52803 Eigenvalues --- 0.59594 0.80438 1.008021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 D83 1 0.59924 0.55838 0.17040 -0.15206 -0.14509 R20 R1 R5 D2 D32 1 -0.14222 -0.13763 0.11990 -0.11886 0.11437 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15113 -0.13763 0.00386 -0.10362 2 R2 -0.05567 -0.03079 -0.00128 -0.00069 3 R3 -0.00150 -0.00356 0.00167 0.00314 4 R4 -0.40529 0.55838 0.00351 0.00721 5 R5 -0.08744 0.11990 0.00133 0.01208 6 R6 -0.00131 -0.00163 -0.00085 0.01382 7 R7 0.05471 -0.15206 0.00018 0.01736 8 R8 -0.00132 -0.00116 0.00059 0.01953 9 R9 0.05549 -0.03275 0.00107 0.02141 10 R10 -0.00161 -0.00301 -0.00132 0.02763 11 R11 -0.44436 0.59924 -0.00032 0.02897 12 R12 0.00755 -0.01572 0.00010 0.03369 13 R13 -0.00261 -0.00064 0.00004 0.03493 14 R14 -0.00285 0.00194 -0.00058 0.03639 15 R15 -0.00251 0.00460 -0.00066 0.04031 16 R16 -0.00270 0.00296 0.00029 0.04700 17 R17 0.00811 -0.01537 0.00050 0.04899 18 R18 0.01959 -0.01522 -0.00102 0.05098 19 R19 0.00170 0.00019 0.00006 0.05519 20 R20 0.10575 -0.14222 0.00275 0.06858 21 R21 -0.00112 -0.00602 0.00168 0.07139 22 R22 -0.01326 -0.00561 0.00102 0.07476 23 R23 -0.00100 -0.01304 0.00121 0.07697 24 R24 0.00078 -0.00838 -0.00130 0.07931 25 R25 0.00180 0.00027 -0.00339 0.08445 26 A1 -0.00569 0.02753 -0.00081 0.08989 27 A2 -0.02821 -0.00227 0.00123 0.09037 28 A3 0.01299 -0.04480 0.00038 0.09823 29 A4 0.03126 0.01461 0.00251 0.10212 30 A5 -0.01751 -0.01177 -0.00050 0.10744 31 A6 0.01013 -0.03412 -0.00334 0.11930 32 A7 0.04115 0.00956 0.00031 0.13305 33 A8 -0.02201 0.00407 0.00595 0.14287 34 A9 -0.01913 -0.01725 0.00142 0.14760 35 A10 -0.04765 0.00700 -0.00111 0.15725 36 A11 0.02134 -0.02911 -0.00255 0.16117 37 A12 0.02564 0.01814 0.00019 0.20320 38 A13 0.00353 0.02762 0.00071 0.22525 39 A14 0.02320 0.01234 0.00034 0.24518 40 A15 -0.01851 -0.02030 0.00068 0.25006 41 A16 -0.02966 -0.00582 0.00052 0.26047 42 A17 -0.00013 -0.03842 -0.00859 0.27715 43 A18 0.03089 -0.04126 -0.00077 0.27959 44 A19 0.04025 0.01748 0.00204 0.31041 45 A20 -0.01631 -0.00618 -0.00430 0.34306 46 A21 -0.00740 -0.00920 -0.00668 0.35525 47 A22 -0.01538 0.00676 0.00388 0.36990 48 A23 -0.00863 -0.01431 -0.00121 0.37210 49 A24 0.00655 0.00413 -0.00018 0.37230 50 A25 -0.04512 0.00637 0.00032 0.37234 51 A26 0.01311 0.01127 -0.00103 0.37238 52 A27 0.01244 -0.01016 -0.00040 0.37244 53 A28 0.01290 0.00587 -0.00009 0.37262 54 A29 0.01389 -0.00999 -0.00132 0.37276 55 A30 -0.00415 -0.00495 -0.00075 0.37391 56 A31 0.01707 -0.00377 -0.00259 0.37454 57 A32 -0.01307 0.00179 -0.00068 0.37710 58 A33 -0.00389 0.00164 -0.03273 0.40964 59 A34 0.07021 -0.06835 0.00114 0.44487 60 A35 0.02023 -0.00807 0.00343 0.52803 61 A36 -0.05257 -0.01621 0.00284 0.59594 62 A37 -0.04138 0.02641 -0.00398 0.80438 63 A38 0.00845 0.01153 0.00148 1.00802 64 A39 0.01840 0.01314 0.000001000.00000 65 A40 0.00737 -0.03335 0.000001000.00000 66 A41 -0.04301 0.00305 0.000001000.00000 67 A42 0.06159 -0.09861 0.000001000.00000 68 A43 0.02504 0.00577 0.000001000.00000 69 A44 -0.03473 0.03415 0.000001000.00000 70 A45 -0.00351 0.01194 0.000001000.00000 71 A46 -0.00657 0.00257 0.000001000.00000 72 A47 -0.00083 0.01182 0.000001000.00000 73 A48 0.00779 -0.01372 0.000001000.00000 74 A49 0.02615 -0.02615 0.000001000.00000 75 D1 0.09588 -0.09196 0.000001000.00000 76 D2 0.09425 -0.11886 0.000001000.00000 77 D3 0.09727 0.00948 0.000001000.00000 78 D4 0.09564 -0.01742 0.000001000.00000 79 D5 0.10985 -0.05677 0.000001000.00000 80 D6 0.10822 -0.08367 0.000001000.00000 81 D7 -0.00131 0.08383 0.000001000.00000 82 D8 0.00559 0.06267 0.000001000.00000 83 D9 -0.00414 0.06839 0.000001000.00000 84 D10 0.01187 -0.01136 0.000001000.00000 85 D11 0.01877 -0.03252 0.000001000.00000 86 D12 0.00904 -0.02680 0.000001000.00000 87 D13 0.00176 0.03037 0.000001000.00000 88 D14 0.00867 0.00922 0.000001000.00000 89 D15 -0.00106 0.01494 0.000001000.00000 90 D16 -0.09595 0.01840 0.000001000.00000 91 D17 -0.08851 0.02203 0.000001000.00000 92 D18 -0.09261 0.01613 0.000001000.00000 93 D19 -0.08934 0.00228 0.000001000.00000 94 D20 -0.08190 0.00591 0.000001000.00000 95 D21 -0.08600 0.00001 0.000001000.00000 96 D22 -0.11982 -0.00205 0.000001000.00000 97 D23 -0.11238 0.00158 0.000001000.00000 98 D24 -0.11648 -0.00432 0.000001000.00000 99 D25 -0.09941 0.00436 0.000001000.00000 100 D26 -0.10073 -0.01678 0.000001000.00000 101 D27 -0.09748 0.02908 0.000001000.00000 102 D28 -0.09879 0.00794 0.000001000.00000 103 D29 0.06960 0.08754 0.000001000.00000 104 D30 0.08537 -0.02621 0.000001000.00000 105 D31 0.05885 0.03432 0.000001000.00000 106 D32 0.07158 0.11437 0.000001000.00000 107 D33 0.08735 0.00062 0.000001000.00000 108 D34 0.06083 0.06115 0.000001000.00000 109 D35 0.02252 -0.08425 0.000001000.00000 110 D36 0.01929 -0.06726 0.000001000.00000 111 D37 0.01443 -0.07069 0.000001000.00000 112 D38 0.01758 0.02494 0.000001000.00000 113 D39 0.01435 0.04193 0.000001000.00000 114 D40 0.00950 0.03850 0.000001000.00000 115 D41 0.04365 -0.04422 0.000001000.00000 116 D42 0.04042 -0.02723 0.000001000.00000 117 D43 0.03556 -0.03066 0.000001000.00000 118 D44 -0.08299 0.00360 0.000001000.00000 119 D45 -0.09628 0.00267 0.000001000.00000 120 D46 -0.09654 -0.00177 0.000001000.00000 121 D47 -0.08376 0.02266 0.000001000.00000 122 D48 -0.09705 0.02173 0.000001000.00000 123 D49 -0.09731 0.01729 0.000001000.00000 124 D50 -0.10599 -0.00382 0.000001000.00000 125 D51 -0.11928 -0.00475 0.000001000.00000 126 D52 -0.11954 -0.00919 0.000001000.00000 127 D53 -0.02530 0.00277 0.000001000.00000 128 D54 -0.03132 0.02658 0.000001000.00000 129 D55 -0.02159 0.01830 0.000001000.00000 130 D56 -0.02200 -0.00751 0.000001000.00000 131 D57 -0.02801 0.01630 0.000001000.00000 132 D58 -0.01828 0.00802 0.000001000.00000 133 D59 -0.01611 -0.00775 0.000001000.00000 134 D60 -0.02213 0.01606 0.000001000.00000 135 D61 -0.01240 0.00778 0.000001000.00000 136 D62 -0.07783 -0.01187 0.000001000.00000 137 D63 -0.04196 -0.03937 0.000001000.00000 138 D64 -0.05939 0.04361 0.000001000.00000 139 D65 -0.08563 0.01120 0.000001000.00000 140 D66 -0.04976 -0.01630 0.000001000.00000 141 D67 -0.06719 0.06668 0.000001000.00000 142 D68 0.11067 0.04375 0.000001000.00000 143 D69 0.11666 0.02552 0.000001000.00000 144 D70 0.06289 -0.04074 0.000001000.00000 145 D71 0.02692 -0.04767 0.000001000.00000 146 D72 -0.00900 0.10125 0.000001000.00000 147 D73 -0.00698 0.02842 0.000001000.00000 148 D74 -0.04296 0.02148 0.000001000.00000 149 D75 -0.07888 0.17040 0.000001000.00000 150 D76 0.01847 -0.06255 0.000001000.00000 151 D77 -0.01750 -0.06949 0.000001000.00000 152 D78 -0.05343 0.07944 0.000001000.00000 153 D79 0.11244 -0.03072 0.000001000.00000 154 D80 0.13168 0.00161 0.000001000.00000 155 D81 0.11525 0.00261 0.000001000.00000 156 D82 0.13449 0.03494 0.000001000.00000 157 D83 0.15785 -0.14509 0.000001000.00000 158 D84 0.17709 -0.11276 0.000001000.00000 159 D85 -0.13910 -0.03014 0.000001000.00000 160 D86 -0.15410 -0.05590 0.000001000.00000 RFO step: Lambda0=1.432149604D-04 Lambda=-5.81948743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12309564 RMS(Int)= 0.00678727 Iteration 2 RMS(Cart)= 0.00890977 RMS(Int)= 0.00232956 Iteration 3 RMS(Cart)= 0.00004902 RMS(Int)= 0.00232935 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00232935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62843 0.00252 0.00000 0.00603 0.00543 2.63387 R2 2.85897 -0.01937 0.00000 -0.02476 -0.02406 2.83491 R3 2.08300 -0.00009 0.00000 0.00048 0.00048 2.08347 R4 4.05987 0.00095 0.00000 0.01781 0.01708 4.07695 R5 2.61419 0.01540 0.00000 0.01434 0.01440 2.62858 R6 2.07501 0.00195 0.00000 0.00196 0.00196 2.07697 R7 2.64683 -0.01114 0.00000 -0.00591 -0.00526 2.64158 R8 2.07562 0.00091 0.00000 0.00135 0.00135 2.07697 R9 2.85706 -0.01636 0.00000 -0.03364 -0.03371 2.82335 R10 2.08740 -0.00260 0.00000 -0.00364 -0.00364 2.08376 R11 4.16614 0.00187 0.00000 -0.04384 -0.04361 4.12253 R12 2.85951 0.00916 0.00000 0.01054 0.01133 2.87084 R13 2.12782 -0.00266 0.00000 -0.00279 -0.00279 2.12503 R14 2.13776 -0.00345 0.00000 -0.00710 -0.00710 2.13066 R15 2.12373 -0.00080 0.00000 0.00271 0.00271 2.12644 R16 2.13176 -0.00183 0.00000 -0.00385 -0.00385 2.12792 R17 2.82743 -0.00219 0.00000 -0.01245 -0.01277 2.81466 R18 2.66320 -0.00022 0.00000 -0.00019 -0.00067 2.66253 R19 2.30887 -0.00265 0.00000 -0.00042 -0.00042 2.30846 R20 2.65372 0.00715 0.00000 0.00859 0.00801 2.66173 R21 2.06755 -0.00007 0.00000 -0.00236 -0.00236 2.06518 R22 2.81068 -0.00263 0.00000 0.00152 0.00200 2.81268 R23 2.06280 -0.00046 0.00000 0.00108 0.00108 2.06389 R24 2.66528 0.00081 0.00000 -0.00016 -0.00015 2.66513 R25 2.30496 0.00222 0.00000 0.00252 0.00252 2.30748 A1 2.09869 -0.00271 0.00000 -0.00373 -0.00232 2.09637 A2 2.06660 0.00200 0.00000 0.02834 0.02736 2.09396 A3 1.67670 -0.00002 0.00000 -0.05523 -0.05715 1.61955 A4 2.03144 0.00072 0.00000 -0.01092 -0.01131 2.02013 A5 1.70047 0.00022 0.00000 0.04269 0.03936 1.73983 A6 1.72561 -0.00025 0.00000 -0.01802 -0.01325 1.71237 A7 2.07051 -0.00226 0.00000 -0.00760 -0.00904 2.06147 A8 2.10528 0.00038 0.00000 0.00093 0.00168 2.10696 A9 2.09580 0.00186 0.00000 0.00534 0.00566 2.10147 A10 2.05090 0.00072 0.00000 0.00920 0.00906 2.05996 A11 2.09652 0.00168 0.00000 0.00352 0.00316 2.09968 A12 2.11991 -0.00233 0.00000 -0.01053 -0.01045 2.10947 A13 2.09855 -0.00130 0.00000 -0.00404 -0.00287 2.09568 A14 2.12755 -0.00091 0.00000 -0.02288 -0.02436 2.10319 A15 1.56613 0.00169 0.00000 0.05033 0.04857 1.61471 A16 2.00615 0.00183 0.00000 0.01403 0.01399 2.02013 A17 1.77359 -0.00111 0.00000 -0.03042 -0.03329 1.74030 A18 1.67680 0.00030 0.00000 0.01402 0.01828 1.69508 A19 1.98069 0.00282 0.00000 -0.00215 -0.00360 1.97709 A20 1.91587 -0.00069 0.00000 0.00773 0.00800 1.92387 A21 1.86790 -0.00235 0.00000 0.00224 0.00280 1.87070 A22 1.93499 -0.00142 0.00000 -0.00997 -0.01060 1.92439 A23 1.88213 0.00170 0.00000 0.01737 0.01891 1.90103 A24 1.87793 -0.00018 0.00000 -0.01547 -0.01565 1.86229 A25 1.96506 0.00198 0.00000 0.01384 0.01344 1.97850 A26 1.94416 -0.00232 0.00000 -0.01562 -0.01522 1.92894 A27 1.89667 -0.00261 0.00000 -0.01341 -0.01360 1.88307 A28 1.91776 0.00061 0.00000 -0.00100 -0.00238 1.91538 A29 1.89832 0.00134 0.00000 0.00385 0.00565 1.90398 A30 1.83674 0.00096 0.00000 0.01245 0.01227 1.84901 A31 1.91104 -0.00149 0.00000 -0.00497 -0.00614 1.90491 A32 2.34973 0.00001 0.00000 0.00182 0.00238 2.35210 A33 2.02228 0.00147 0.00000 0.00322 0.00384 2.02611 A34 1.82040 -0.00091 0.00000 -0.09454 -0.09081 1.72959 A35 1.87005 0.00047 0.00000 0.01968 0.00941 1.87947 A36 1.56660 -0.00040 0.00000 0.00999 0.01559 1.58219 A37 1.85482 -0.00012 0.00000 0.01015 0.01162 1.86644 A38 2.07093 -0.00034 0.00000 0.03049 0.02849 2.09942 A39 2.20120 0.00092 0.00000 -0.00723 -0.00769 2.19351 A40 1.85667 -0.00029 0.00000 0.02272 0.01206 1.86873 A41 1.64781 0.00031 0.00000 0.09539 0.10078 1.74858 A42 1.54827 0.00031 0.00000 -0.01466 -0.01024 1.53803 A43 1.87433 0.00019 0.00000 -0.00581 -0.00776 1.86657 A44 2.20709 0.00108 0.00000 -0.00094 -0.00121 2.20588 A45 2.14012 -0.00148 0.00000 -0.02974 -0.03227 2.10784 A46 1.90479 -0.00178 0.00000 0.00007 0.00012 1.90491 A47 2.35713 -0.00045 0.00000 -0.00186 -0.00194 2.35519 A48 2.02098 0.00223 0.00000 0.00168 0.00174 2.02273 A49 1.86961 0.00345 0.00000 0.01066 0.00990 1.87952 D1 0.61179 -0.00026 0.00000 -0.01572 -0.01508 0.59671 D2 -2.69269 -0.00022 0.00000 -0.02448 -0.02596 -2.71865 D3 -2.97993 -0.00004 0.00000 0.01525 0.01774 -2.96218 D4 -0.00122 0.00001 0.00000 0.00649 0.00687 0.00565 D5 -1.17316 0.00014 0.00000 -0.03103 -0.02583 -1.19898 D6 1.80555 0.00018 0.00000 -0.03979 -0.03670 1.76885 D7 -0.57946 -0.00015 0.00000 0.02527 0.02445 -0.55501 D8 -2.74288 -0.00068 0.00000 0.02813 0.02925 -2.71363 D9 1.52465 0.00101 0.00000 0.02979 0.03074 1.55539 D10 3.00355 -0.00071 0.00000 -0.01481 -0.01658 2.98696 D11 0.84012 -0.00124 0.00000 -0.01195 -0.01178 0.82834 D12 -1.17553 0.00045 0.00000 -0.01030 -0.01030 -1.18583 D13 1.19212 -0.00073 0.00000 -0.01456 -0.01957 1.17256 D14 -0.97130 -0.00125 0.00000 -0.01170 -0.01477 -0.98607 D15 -2.98695 0.00044 0.00000 -0.01005 -0.01328 -3.00023 D16 2.80322 -0.00014 0.00000 0.18789 0.18685 2.99008 D17 0.84125 0.00021 0.00000 0.21007 0.20894 1.05019 D18 -1.39270 -0.00073 0.00000 0.20931 0.20863 -1.18407 D19 0.68006 0.00261 0.00000 0.19505 0.19484 0.87490 D20 -1.28192 0.00296 0.00000 0.21723 0.21692 -1.06499 D21 2.76732 0.00202 0.00000 0.21647 0.21661 2.98394 D22 -1.38465 0.00187 0.00000 0.20000 0.20011 -1.18454 D23 2.93657 0.00221 0.00000 0.22218 0.22220 -3.12442 D24 0.70262 0.00127 0.00000 0.22143 0.22189 0.92451 D25 -0.00914 0.00019 0.00000 -0.00072 -0.00072 -0.00986 D26 2.94490 0.00026 0.00000 0.01095 0.00886 2.95376 D27 -2.98875 0.00028 0.00000 0.00841 0.01049 -2.97826 D28 -0.03471 0.00035 0.00000 0.02007 0.02007 -0.01464 D29 -0.59201 0.00003 0.00000 -0.00203 -0.00293 -0.59494 D30 2.90410 0.00091 0.00000 0.03853 0.03567 2.93978 D31 1.21128 -0.00043 0.00000 -0.00791 -0.01303 1.19825 D32 2.73980 -0.00051 0.00000 -0.01549 -0.01413 2.72567 D33 -0.04727 0.00038 0.00000 0.02506 0.02447 -0.02281 D34 -1.74009 -0.00097 0.00000 -0.02138 -0.02423 -1.76433 D35 0.56819 0.00144 0.00000 0.01533 0.01586 0.58405 D36 2.74413 0.00111 0.00000 0.00662 0.00545 2.74959 D37 -1.50592 -0.00077 0.00000 -0.00642 -0.00736 -1.51328 D38 -2.90445 0.00013 0.00000 -0.02946 -0.02826 -2.93271 D39 -0.72851 -0.00020 0.00000 -0.03817 -0.03867 -0.76717 D40 1.30463 -0.00208 0.00000 -0.05121 -0.05148 1.25315 D41 -1.11720 0.00046 0.00000 -0.02486 -0.02068 -1.13788 D42 1.05874 0.00013 0.00000 -0.03357 -0.03109 1.02765 D43 3.09188 -0.00175 0.00000 -0.04661 -0.04391 3.04797 D44 -1.22631 -0.00076 0.00000 0.20034 0.20079 -1.02552 D45 -3.13886 -0.00101 0.00000 0.16987 0.16895 -2.96991 D46 1.00420 0.00044 0.00000 0.19868 0.19822 1.20242 D47 0.88337 -0.00182 0.00000 0.20453 0.20456 1.08793 D48 -1.02918 -0.00208 0.00000 0.17406 0.17271 -0.85647 D49 3.11388 -0.00063 0.00000 0.20287 0.20198 -2.96732 D50 2.92639 -0.00007 0.00000 0.21636 0.21653 -3.14027 D51 1.01383 -0.00032 0.00000 0.18590 0.18469 1.19852 D52 -1.12629 0.00113 0.00000 0.21470 0.21395 -0.91233 D53 0.00451 0.00029 0.00000 -0.02504 -0.02538 -0.02087 D54 2.18247 -0.00083 0.00000 -0.03610 -0.03731 2.14515 D55 -2.09865 0.00139 0.00000 -0.01965 -0.02078 -2.11944 D56 -2.16109 0.00020 0.00000 -0.02586 -0.02503 -2.18612 D57 0.01687 -0.00092 0.00000 -0.03692 -0.03697 -0.02010 D58 2.01894 0.00130 0.00000 -0.02047 -0.02044 1.99850 D59 2.07042 0.00019 0.00000 -0.01194 -0.01132 2.05911 D60 -2.03480 -0.00092 0.00000 -0.02301 -0.02325 -2.05806 D61 -0.03274 0.00129 0.00000 -0.00656 -0.00672 -0.03946 D62 -1.91169 -0.00111 0.00000 -0.00883 -0.00165 -1.91334 D63 0.06121 -0.00103 0.00000 -0.02303 -0.02432 0.03689 D64 2.66592 0.00000 0.00000 0.02462 0.02603 2.69195 D65 1.24931 -0.00051 0.00000 -0.01361 -0.00789 1.24141 D66 -3.06098 -0.00042 0.00000 -0.02781 -0.03056 -3.09155 D67 -0.45627 0.00061 0.00000 0.01984 0.01979 -0.43649 D68 -0.12297 0.00145 0.00000 0.05701 0.05954 -0.06343 D69 3.00327 0.00095 0.00000 0.06080 0.06448 3.06775 D70 0.21348 -0.00117 0.00000 -0.22527 -0.22708 -0.01360 D71 1.96129 -0.00087 0.00000 -0.11337 -0.11303 1.84826 D72 -1.54640 -0.00182 0.00000 -0.22389 -0.22277 -1.76916 D73 -1.72490 -0.00029 0.00000 -0.13123 -0.13353 -1.85842 D74 0.02291 0.00001 0.00000 -0.01934 -0.01948 0.00343 D75 2.79841 -0.00094 0.00000 -0.12985 -0.12921 2.66920 D76 2.00580 -0.00088 0.00000 -0.19940 -0.20245 1.80335 D77 -2.52958 -0.00057 0.00000 -0.08750 -0.08840 -2.61798 D78 0.24592 -0.00153 0.00000 -0.19802 -0.19813 0.04779 D79 1.79712 0.00096 0.00000 0.11304 0.10629 1.90341 D80 -1.37210 0.00056 0.00000 0.10806 0.10277 -1.26933 D81 -0.09999 0.00112 0.00000 0.05591 0.05732 -0.04266 D82 3.01398 0.00073 0.00000 0.05093 0.05380 3.06778 D83 -2.89271 0.00140 0.00000 0.15409 0.15203 -2.74067 D84 0.22126 0.00100 0.00000 0.14912 0.14851 0.36977 D85 0.13689 -0.00144 0.00000 -0.06858 -0.07129 0.06560 D86 -2.98302 -0.00109 0.00000 -0.06462 -0.06846 -3.05148 Item Value Threshold Converged? Maximum Force 0.019368 0.000450 NO RMS Force 0.002970 0.000300 NO Maximum Displacement 0.617458 0.001800 NO RMS Displacement 0.126536 0.001200 NO Predicted change in Energy=-4.683143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.306923 -0.829876 0.987463 2 6 0 -3.045180 -0.869009 0.396615 3 6 0 -2.442875 0.337858 0.056700 4 6 0 -3.144590 1.518449 0.317122 5 6 0 -4.633921 1.545206 0.201475 6 6 0 -5.290199 0.232166 0.592815 7 1 0 -2.474302 -1.807209 0.353393 8 1 0 -4.740042 -1.745632 1.422625 9 1 0 -2.640872 2.496641 0.244282 10 1 0 -5.056318 2.389105 0.812993 11 1 0 -4.880404 1.770445 -0.875448 12 1 0 -6.032184 0.409740 1.419947 13 1 0 -5.886819 -0.155808 -0.279824 14 1 0 -1.386334 0.364790 -0.244931 15 6 0 -4.835808 0.351028 3.480440 16 6 0 -3.543590 0.040648 2.807903 17 6 0 -2.947445 1.272833 2.475819 18 6 0 -3.869275 2.341920 2.947661 19 8 0 -5.022422 1.747420 3.500696 20 1 0 -3.009200 -0.883783 3.040645 21 1 0 -1.878351 1.466110 2.364016 22 8 0 -3.829693 3.561869 2.981756 23 8 0 -5.716357 -0.316227 4.001658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393782 0.000000 3 C 2.388430 1.390986 0.000000 4 C 2.704627 2.390848 1.397862 0.000000 5 C 2.523038 2.896655 2.505859 1.494054 0.000000 6 C 1.500171 2.508224 2.899283 2.516777 1.519184 7 H 2.171572 1.099086 2.165717 3.392728 3.990704 8 H 1.102527 2.166500 3.388755 3.797608 3.511707 9 H 3.793911 3.393268 2.175944 1.102677 2.208915 10 H 3.309664 3.851409 3.407298 2.158387 1.124517 11 H 3.249768 3.457298 2.977038 2.121032 1.127498 12 H 2.167999 3.406553 3.840150 3.283848 2.174648 13 H 2.134586 3.006848 3.495383 3.267920 2.166760 14 H 3.387604 2.164627 1.099084 2.176763 3.484177 15 C 2.808771 3.768928 4.177116 3.772224 3.495487 16 C 2.157427 2.624918 2.978090 2.923539 3.200934 17 C 2.912863 2.986659 2.642140 2.181551 2.844473 18 C 3.754225 4.182945 3.795857 2.850089 2.959894 19 O 3.670250 4.515584 4.527917 3.703218 3.328164 20 H 2.429515 2.644316 3.273691 3.634092 4.074382 21 H 3.614473 3.268783 2.629705 2.407462 3.503713 22 O 4.846894 5.189518 4.568749 3.427128 3.527559 23 O 3.366855 4.520740 5.167805 4.853434 4.367836 6 7 8 9 10 6 C 0.000000 7 H 3.485061 0.000000 8 H 2.214259 2.506118 0.000000 9 H 3.502607 4.308454 4.877693 0.000000 10 H 2.180726 4.948444 4.191388 2.483823 0.000000 11 H 2.165648 4.483189 4.202813 2.607040 1.806798 12 H 1.125266 4.325613 2.513020 4.151908 2.288798 13 H 1.126045 3.843613 2.596338 4.224493 2.891464 14 H 3.994943 2.501848 4.299068 2.521504 4.322712 15 C 2.925573 4.473603 2.939347 4.460283 3.364173 16 C 2.827355 3.253087 2.557595 3.663189 3.432676 17 C 3.180753 3.770307 3.665209 2.563484 2.908333 18 C 3.466321 5.088364 4.448826 2.973411 2.442971 19 O 3.289904 5.388304 4.074252 4.103333 2.763450 20 H 3.527062 2.891393 2.521227 4.402565 4.457008 21 H 4.037385 3.887465 4.403497 2.477237 3.654732 22 O 4.350522 6.129632 5.606175 3.168876 2.753819 23 O 3.478873 5.103312 3.106092 5.611480 4.233445 11 12 13 14 15 11 H 0.000000 12 H 2.906365 0.000000 13 H 2.253462 1.797275 0.000000 14 H 3.818632 4.935359 4.530630 0.000000 15 C 4.581539 2.383358 3.937143 5.077150 0.000000 16 C 4.283263 2.873283 3.881156 3.752148 1.489453 17 C 3.900633 3.372746 4.274869 3.265592 2.329143 18 C 3.995639 3.278018 4.552558 4.501854 2.276332 19 O 4.378508 2.671801 4.319929 5.400234 1.408952 20 H 5.087447 3.665828 4.453779 3.871387 2.248261 21 H 4.427084 4.388794 5.068365 2.874299 3.352069 22 O 4.380778 4.150438 5.356379 5.157793 3.401537 23 O 5.370213 2.700372 4.287876 6.102983 1.221582 16 17 18 19 20 16 C 0.000000 17 C 1.408527 0.000000 18 C 2.328401 1.488406 0.000000 19 O 2.362198 2.362443 1.410328 0.000000 20 H 1.092847 2.230210 3.339690 3.344838 0.000000 21 H 2.236514 1.092162 2.251991 3.355050 2.694187 22 O 3.537100 2.504800 1.221068 2.232516 4.521117 23 O 2.504662 3.538386 3.404168 2.234088 2.928202 21 22 23 21 H 0.000000 22 O 2.929427 0.000000 23 O 4.537498 4.431628 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361055 -1.349511 0.135633 2 6 0 -2.303337 -0.705253 -0.664156 3 6 0 -2.315798 0.685658 -0.671304 4 6 0 -1.389717 1.354963 0.133942 5 6 0 -0.980110 0.771937 1.447144 6 6 0 -0.947829 -0.746904 1.445833 7 1 0 -2.903766 -1.270655 -1.390652 8 1 0 -1.208106 -2.437119 0.039286 9 1 0 -1.231792 2.440485 0.021694 10 1 0 0.018946 1.182377 1.760139 11 1 0 -1.728686 1.121058 2.214606 12 1 0 0.077660 -1.105571 1.739008 13 1 0 -1.648347 -1.130834 2.239463 14 1 0 -2.916058 1.231063 -1.413064 15 6 0 1.415521 -1.140147 -0.233130 16 6 0 0.285489 -0.700101 -1.097919 17 6 0 0.291837 0.708411 -1.096307 18 6 0 1.427901 1.136151 -0.235059 19 8 0 2.049877 -0.005805 0.310933 20 1 0 -0.061411 -1.335001 -1.916989 21 1 0 -0.084300 1.358942 -1.888865 22 8 0 1.928393 2.209498 0.062331 23 8 0 1.890286 -2.221940 0.077649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205429 0.8776194 0.6751371 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4490820959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998326 0.052645 0.001278 -0.023937 Ang= 6.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499303179401E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007322998 0.003452987 -0.000840194 2 6 -0.002076742 -0.003588937 0.000447796 3 6 -0.000249943 0.008614887 -0.000277935 4 6 -0.000710288 -0.000992345 0.000024052 5 6 0.005181016 -0.000114706 -0.001234051 6 6 0.003263655 -0.005147860 0.002161068 7 1 0.000040534 -0.000653039 -0.000104757 8 1 -0.000566689 0.000652752 0.000358715 9 1 -0.000137321 -0.000593155 -0.000516871 10 1 0.000426837 -0.000547665 -0.000343638 11 1 0.000258155 0.000653480 0.000960367 12 1 0.000823752 -0.001152557 -0.000296450 13 1 0.001005631 -0.000963879 0.000312660 14 1 0.000141643 0.000639798 -0.000665451 15 6 -0.001862950 -0.001744428 0.001547585 16 6 -0.000921351 -0.001359804 0.001382685 17 6 -0.000531816 0.002129725 -0.002208846 18 6 0.000740302 0.001645228 0.000264212 19 8 0.001510293 -0.000479992 0.000937836 20 1 -0.000267370 -0.000408651 -0.000393783 21 1 0.000143910 0.000107005 0.001496723 22 8 -0.000214796 -0.001152605 -0.001517456 23 8 0.001326534 0.001003764 -0.001494269 ------------------------------------------------------------------- Cartesian Forces: Max 0.008614887 RMS 0.002014243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008278252 RMS 0.001118008 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10650 -0.00159 0.00355 0.00565 0.01238 Eigenvalues --- 0.01274 0.01716 0.01936 0.02141 0.02771 Eigenvalues --- 0.02892 0.03378 0.03487 0.03680 0.03911 Eigenvalues --- 0.04737 0.04861 0.05104 0.05486 0.06852 Eigenvalues --- 0.07210 0.07484 0.07684 0.07855 0.08593 Eigenvalues --- 0.08997 0.09114 0.09791 0.10279 0.10638 Eigenvalues --- 0.11952 0.13550 0.14107 0.14809 0.15743 Eigenvalues --- 0.16110 0.20371 0.22598 0.24522 0.25008 Eigenvalues --- 0.26013 0.27987 0.28374 0.31095 0.34331 Eigenvalues --- 0.35598 0.37037 0.37210 0.37229 0.37231 Eigenvalues --- 0.37242 0.37246 0.37261 0.37281 0.37399 Eigenvalues --- 0.37482 0.37747 0.42612 0.44611 0.53132 Eigenvalues --- 0.59683 0.80453 1.008471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59874 0.55976 0.17293 -0.15861 -0.14265 D83 R1 R5 D2 D72 1 -0.13742 -0.13401 0.12017 -0.11965 0.11164 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14621 -0.13401 0.00087 -0.10650 2 R2 -0.05188 -0.03619 0.00034 -0.00159 3 R3 -0.00012 -0.00336 -0.00039 0.00355 4 R4 -0.39809 0.55976 -0.00060 0.00565 5 R5 -0.08760 0.12017 0.00119 0.01238 6 R6 -0.00010 -0.00142 -0.00034 0.01274 7 R7 0.05687 -0.15861 -0.00001 0.01716 8 R8 -0.00010 -0.00121 -0.00025 0.01936 9 R9 0.05197 -0.02969 0.00029 0.02141 10 R10 -0.00012 -0.00301 -0.00017 0.02771 11 R11 -0.43290 0.59874 -0.00050 0.02892 12 R12 0.00784 -0.01493 -0.00023 0.03378 13 R13 -0.00020 -0.00060 -0.00031 0.03487 14 R14 -0.00021 0.00197 0.00033 0.03680 15 R15 -0.00020 0.00421 0.00005 0.03911 16 R16 -0.00020 0.00298 -0.00017 0.04737 17 R17 0.00584 -0.01238 0.00024 0.04861 18 R18 0.01830 -0.01344 -0.00017 0.05104 19 R19 0.00013 -0.00050 -0.00007 0.05486 20 R20 0.10512 -0.14265 0.00083 0.06852 21 R21 -0.00008 -0.00567 -0.00059 0.07210 22 R22 -0.01500 -0.00646 0.00049 0.07484 23 R23 -0.00008 -0.01282 0.00031 0.07684 24 R24 0.00002 -0.00865 0.00016 0.07855 25 R25 0.00013 -0.00021 -0.00106 0.08593 26 A1 -0.00585 0.02831 -0.00069 0.08997 27 A2 -0.02369 -0.00778 -0.00018 0.09114 28 A3 0.00927 -0.04015 0.00121 0.09791 29 A4 0.03131 0.01604 -0.00072 0.10279 30 A5 -0.01841 -0.01544 -0.00067 0.10638 31 A6 0.00269 -0.03532 -0.00125 0.11952 32 A7 0.04073 0.01272 -0.00003 0.13550 33 A8 -0.02235 0.00266 0.00124 0.14107 34 A9 -0.01855 -0.01924 -0.00023 0.14809 35 A10 -0.04198 0.00165 -0.00031 0.15743 36 A11 0.01815 -0.02556 -0.00073 0.16110 37 A12 0.02286 0.02027 -0.00043 0.20371 38 A13 0.00583 0.02850 0.00011 0.22598 39 A14 0.02360 0.01602 0.00006 0.24522 40 A15 -0.02253 -0.02330 0.00027 0.25008 41 A16 -0.02701 -0.00633 -0.00034 0.26013 42 A17 -0.00325 -0.03410 0.00064 0.27987 43 A18 0.02175 -0.04269 -0.00451 0.28374 44 A19 0.03845 0.01998 0.00099 0.31095 45 A20 -0.01787 -0.00531 0.00000 0.34331 46 A21 -0.00501 -0.01054 -0.00179 0.35598 47 A22 -0.01140 0.00423 0.00140 0.37037 48 A23 -0.01106 -0.01396 0.00070 0.37210 49 A24 0.00534 0.00412 0.00005 0.37229 50 A25 -0.03926 0.00192 -0.00002 0.37231 51 A26 0.01514 0.00979 -0.00035 0.37242 52 A27 0.00828 -0.00714 0.00047 0.37246 53 A28 0.01010 0.00716 0.00014 0.37261 54 A29 0.01299 -0.00746 0.00019 0.37281 55 A30 -0.00501 -0.00535 0.00013 0.37399 56 A31 0.01256 -0.00208 -0.00087 0.37482 57 A32 -0.00704 0.00074 -0.00012 0.37747 58 A33 -0.00544 0.00109 -0.01200 0.42612 59 A34 0.06038 -0.05702 0.00102 0.44611 60 A35 0.02656 -0.01418 0.00301 0.53132 61 A36 -0.05861 -0.02016 0.00084 0.59683 62 A37 -0.03868 0.02074 -0.00093 0.80453 63 A38 0.00946 0.00842 -0.00154 1.00847 64 A39 0.02062 0.01683 0.000001000.00000 65 A40 0.01233 -0.03403 0.000001000.00000 66 A41 -0.04662 -0.00649 0.000001000.00000 67 A42 0.04704 -0.09400 0.000001000.00000 68 A43 0.02027 0.01218 0.000001000.00000 69 A44 -0.02763 0.03464 0.000001000.00000 70 A45 -0.00304 0.02172 0.000001000.00000 71 A46 -0.00871 -0.00117 0.000001000.00000 72 A47 0.00407 0.01321 0.000001000.00000 73 A48 0.00504 -0.01128 0.000001000.00000 74 A49 0.02412 -0.02646 0.000001000.00000 75 D1 0.08039 -0.09266 0.000001000.00000 76 D2 0.07754 -0.11965 0.000001000.00000 77 D3 0.09256 0.01099 0.000001000.00000 78 D4 0.08971 -0.01600 0.000001000.00000 79 D5 0.09739 -0.05543 0.000001000.00000 80 D6 0.09453 -0.08242 0.000001000.00000 81 D7 0.00233 0.08518 0.000001000.00000 82 D8 0.00637 0.06681 0.000001000.00000 83 D9 -0.00045 0.07202 0.000001000.00000 84 D10 0.00289 -0.00860 0.000001000.00000 85 D11 0.00692 -0.02696 0.000001000.00000 86 D12 0.00010 -0.02176 0.000001000.00000 87 D13 0.00047 0.03557 0.000001000.00000 88 D14 0.00450 0.01720 0.000001000.00000 89 D15 -0.00232 0.02241 0.000001000.00000 90 D16 -0.11673 0.02302 0.000001000.00000 91 D17 -0.10678 0.02763 0.000001000.00000 92 D18 -0.11185 0.02149 0.000001000.00000 93 D19 -0.10989 0.00562 0.000001000.00000 94 D20 -0.09994 0.01022 0.000001000.00000 95 D21 -0.10502 0.00409 0.000001000.00000 96 D22 -0.13871 0.00225 0.000001000.00000 97 D23 -0.12875 0.00685 0.000001000.00000 98 D24 -0.13383 0.00072 0.000001000.00000 99 D25 -0.09346 0.00915 0.000001000.00000 100 D26 -0.09723 -0.01154 0.000001000.00000 101 D27 -0.09019 0.03379 0.000001000.00000 102 D28 -0.09397 0.01311 0.000001000.00000 103 D29 0.07764 0.08280 0.000001000.00000 104 D30 0.07652 -0.02781 0.000001000.00000 105 D31 0.06126 0.03390 0.000001000.00000 106 D32 0.08199 0.10850 0.000001000.00000 107 D33 0.08087 -0.00211 0.000001000.00000 108 D34 0.06561 0.05960 0.000001000.00000 109 D35 0.00537 -0.07921 0.000001000.00000 110 D36 0.00496 -0.06303 0.000001000.00000 111 D37 -0.00082 -0.06680 0.000001000.00000 112 D38 0.01703 0.03075 0.000001000.00000 113 D39 0.01662 0.04693 0.000001000.00000 114 D40 0.01085 0.04316 0.000001000.00000 115 D41 0.03252 -0.03819 0.000001000.00000 116 D42 0.03211 -0.02201 0.000001000.00000 117 D43 0.02634 -0.02578 0.000001000.00000 118 D44 -0.10342 0.00651 0.000001000.00000 119 D45 -0.11076 0.00647 0.000001000.00000 120 D46 -0.11335 0.00264 0.000001000.00000 121 D47 -0.10304 0.02521 0.000001000.00000 122 D48 -0.11038 0.02517 0.000001000.00000 123 D49 -0.11297 0.02134 0.000001000.00000 124 D50 -0.12626 -0.00032 0.000001000.00000 125 D51 -0.13360 -0.00036 0.000001000.00000 126 D52 -0.13619 -0.00419 0.000001000.00000 127 D53 -0.01636 0.00200 0.000001000.00000 128 D54 -0.01731 0.02169 0.000001000.00000 129 D55 -0.01037 0.01505 0.000001000.00000 130 D56 -0.01243 -0.00898 0.000001000.00000 131 D57 -0.01338 0.01071 0.000001000.00000 132 D58 -0.00644 0.00407 0.000001000.00000 133 D59 -0.00590 -0.00818 0.000001000.00000 134 D60 -0.00686 0.01151 0.000001000.00000 135 D61 0.00008 0.00486 0.000001000.00000 136 D62 -0.09184 -0.01229 0.000001000.00000 137 D63 -0.05071 -0.04393 0.000001000.00000 138 D64 -0.06133 0.04408 0.000001000.00000 139 D65 -0.09940 0.01244 0.000001000.00000 140 D66 -0.05827 -0.01920 0.000001000.00000 141 D67 -0.06889 0.06881 0.000001000.00000 142 D68 0.11457 0.05089 0.000001000.00000 143 D69 0.12051 0.03134 0.000001000.00000 144 D70 0.06964 -0.02442 0.000001000.00000 145 D71 0.03066 -0.04065 0.000001000.00000 146 D72 0.00997 0.11164 0.000001000.00000 147 D73 0.00703 0.03686 0.000001000.00000 148 D74 -0.03195 0.02064 0.000001000.00000 149 D75 -0.05264 0.17293 0.000001000.00000 150 D76 0.02384 -0.05434 0.000001000.00000 151 D77 -0.01513 -0.07057 0.000001000.00000 152 D78 -0.03582 0.08172 0.000001000.00000 153 D79 0.10606 -0.02692 0.000001000.00000 154 D80 0.12385 0.00572 0.000001000.00000 155 D81 0.10482 0.00899 0.000001000.00000 156 D82 0.12262 0.04162 0.000001000.00000 157 D83 0.13271 -0.13742 0.000001000.00000 158 D84 0.15051 -0.10479 0.000001000.00000 159 D85 -0.13557 -0.03799 0.000001000.00000 160 D86 -0.14961 -0.06412 0.000001000.00000 RFO step: Lambda0=7.108990604D-06 Lambda=-1.71034305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05963048 RMS(Int)= 0.00257392 Iteration 2 RMS(Cart)= 0.00325795 RMS(Int)= 0.00062015 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00062011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 0.00072 0.00000 -0.00063 -0.00053 2.63333 R2 2.83491 -0.00828 0.00000 0.00879 0.00859 2.84351 R3 2.08347 -0.00018 0.00000 -0.00036 -0.00036 2.08311 R4 4.07695 0.00026 0.00000 0.00450 0.00435 4.08129 R5 2.62858 0.00579 0.00000 -0.00385 -0.00334 2.62524 R6 2.07697 0.00058 0.00000 -0.00089 -0.00089 2.07609 R7 2.64158 -0.00483 0.00000 0.00465 0.00503 2.64661 R8 2.07697 0.00033 0.00000 0.00029 0.00029 2.07726 R9 2.82335 -0.00427 0.00000 -0.01049 -0.01045 2.81290 R10 2.08376 -0.00055 0.00000 -0.00123 -0.00123 2.08252 R11 4.12253 -0.00004 0.00000 0.00213 0.00210 4.12463 R12 2.87084 0.00291 0.00000 -0.00240 -0.00261 2.86823 R13 2.12503 -0.00076 0.00000 0.00195 0.00195 2.12698 R14 2.13066 -0.00084 0.00000 -0.00418 -0.00418 2.12648 R15 2.12644 -0.00094 0.00000 0.00110 0.00110 2.12754 R16 2.12792 -0.00044 0.00000 -0.00002 -0.00002 2.12790 R17 2.81466 -0.00035 0.00000 -0.00233 -0.00239 2.81227 R18 2.66253 0.00019 0.00000 -0.00033 -0.00051 2.66202 R19 2.30846 -0.00214 0.00000 0.00186 0.00186 2.31032 R20 2.66173 0.00284 0.00000 -0.00475 -0.00492 2.65681 R21 2.06518 0.00013 0.00000 -0.00033 -0.00033 2.06485 R22 2.81268 -0.00104 0.00000 -0.00042 -0.00027 2.81241 R23 2.06389 0.00001 0.00000 -0.00049 -0.00049 2.06339 R24 2.66513 0.00018 0.00000 -0.00006 -0.00012 2.66502 R25 2.30748 -0.00120 0.00000 0.00247 0.00247 2.30995 A1 2.09637 -0.00100 0.00000 -0.01816 -0.01877 2.07760 A2 2.09396 0.00083 0.00000 0.01543 0.01561 2.10957 A3 1.61955 0.00007 0.00000 -0.00214 -0.00191 1.61764 A4 2.02013 0.00011 0.00000 0.00297 0.00349 2.02362 A5 1.73983 0.00011 0.00000 0.02127 0.02097 1.76079 A6 1.71237 -0.00003 0.00000 -0.01961 -0.01947 1.69290 A7 2.06147 -0.00049 0.00000 -0.00515 -0.00561 2.05585 A8 2.10696 0.00003 0.00000 0.00309 0.00326 2.11022 A9 2.10147 0.00047 0.00000 0.00012 0.00033 2.10180 A10 2.05996 0.00006 0.00000 0.00937 0.00855 2.06851 A11 2.09968 0.00066 0.00000 0.00132 0.00073 2.10041 A12 2.10947 -0.00069 0.00000 -0.00009 -0.00068 2.10878 A13 2.09568 -0.00081 0.00000 0.00663 0.00603 2.10171 A14 2.10319 -0.00021 0.00000 -0.00707 -0.00687 2.09632 A15 1.61471 0.00088 0.00000 -0.00654 -0.00635 1.60836 A16 2.02013 0.00087 0.00000 0.00134 0.00173 2.02187 A17 1.74030 -0.00068 0.00000 -0.00829 -0.00852 1.73178 A18 1.69508 0.00016 0.00000 0.01243 0.01251 1.70758 A19 1.97709 0.00090 0.00000 0.00304 0.00096 1.97805 A20 1.92387 -0.00029 0.00000 0.00039 0.00112 1.92499 A21 1.87070 -0.00054 0.00000 0.00683 0.00729 1.87799 A22 1.92439 -0.00042 0.00000 -0.00751 -0.00697 1.91742 A23 1.90103 0.00035 0.00000 0.00937 0.01001 1.91104 A24 1.86229 -0.00004 0.00000 -0.01252 -0.01280 1.84948 A25 1.97850 0.00100 0.00000 0.00235 0.00001 1.97851 A26 1.92894 -0.00106 0.00000 -0.00226 -0.00160 1.92734 A27 1.88307 -0.00104 0.00000 -0.00437 -0.00362 1.87945 A28 1.91538 0.00030 0.00000 -0.00405 -0.00330 1.91208 A29 1.90398 0.00040 0.00000 -0.00243 -0.00179 1.90219 A30 1.84901 0.00037 0.00000 0.01142 0.01107 1.86008 A31 1.90491 -0.00061 0.00000 0.00084 -0.00185 1.90306 A32 2.35210 0.00013 0.00000 -0.00037 0.00072 2.35282 A33 2.02611 0.00049 0.00000 -0.00011 0.00097 2.02708 A34 1.72959 -0.00022 0.00000 0.01284 0.01359 1.74318 A35 1.87947 -0.00012 0.00000 0.01292 0.01230 1.89177 A36 1.58219 0.00011 0.00000 -0.02544 -0.02536 1.55684 A37 1.86644 -0.00009 0.00000 0.00113 -0.00013 1.86631 A38 2.09942 -0.00016 0.00000 0.00584 0.00633 2.10575 A39 2.19351 0.00034 0.00000 -0.00512 -0.00446 2.18905 A40 1.86873 0.00010 0.00000 -0.00971 -0.01026 1.85847 A41 1.74858 -0.00013 0.00000 -0.00744 -0.00675 1.74184 A42 1.53803 0.00005 0.00000 0.02099 0.02110 1.55913 A43 1.86657 -0.00005 0.00000 0.00438 0.00332 1.86990 A44 2.20588 0.00039 0.00000 -0.00837 -0.00778 2.19810 A45 2.10784 -0.00037 0.00000 0.00095 0.00134 2.10918 A46 1.90491 -0.00032 0.00000 -0.00225 -0.00448 1.90043 A47 2.35519 -0.00038 0.00000 0.00132 0.00241 2.35759 A48 2.02273 0.00071 0.00000 0.00123 0.00231 2.02504 A49 1.87952 0.00111 0.00000 0.00615 0.00233 1.88185 D1 0.59671 0.00013 0.00000 0.01288 0.01250 0.60920 D2 -2.71865 0.00022 0.00000 0.00023 -0.00009 -2.71874 D3 -2.96218 0.00000 0.00000 0.01424 0.01417 -2.94801 D4 0.00565 0.00009 0.00000 0.00159 0.00159 0.00723 D5 -1.19898 0.00014 0.00000 -0.00740 -0.00732 -1.20630 D6 1.76885 0.00023 0.00000 -0.02004 -0.01991 1.74894 D7 -0.55501 -0.00011 0.00000 -0.09566 -0.09542 -0.65043 D8 -2.71363 -0.00042 0.00000 -0.09033 -0.08988 -2.80351 D9 1.55539 0.00029 0.00000 -0.10028 -0.10018 1.45520 D10 2.98696 -0.00017 0.00000 -0.10012 -0.10016 2.88680 D11 0.82834 -0.00048 0.00000 -0.09479 -0.09462 0.73373 D12 -1.18583 0.00023 0.00000 -0.10474 -0.10492 -1.29075 D13 1.17256 -0.00023 0.00000 -0.08993 -0.09018 1.08238 D14 -0.98607 -0.00054 0.00000 -0.08461 -0.08463 -1.07069 D15 -3.00023 0.00017 0.00000 -0.09456 -0.09493 -3.09516 D16 2.99008 -0.00056 0.00000 -0.02390 -0.02461 2.96547 D17 1.05019 -0.00034 0.00000 -0.03413 -0.03390 1.01629 D18 -1.18407 -0.00072 0.00000 -0.02147 -0.02174 -1.20581 D19 0.87490 0.00044 0.00000 -0.00817 -0.00826 0.86663 D20 -1.06499 0.00066 0.00000 -0.01840 -0.01755 -1.08254 D21 2.98394 0.00027 0.00000 -0.00574 -0.00540 2.97854 D22 -1.18454 0.00030 0.00000 -0.01136 -0.01172 -1.19625 D23 -3.12442 0.00052 0.00000 -0.02158 -0.02100 3.13776 D24 0.92451 0.00013 0.00000 -0.00893 -0.00885 0.91566 D25 -0.00986 0.00008 0.00000 0.02758 0.02746 0.01760 D26 2.95376 0.00023 0.00000 0.09393 0.09403 3.04779 D27 -2.97826 0.00004 0.00000 0.03987 0.03968 -2.93858 D28 -0.01464 0.00018 0.00000 0.10622 0.10625 0.09161 D29 -0.59494 0.00012 0.00000 0.00636 0.00667 -0.58826 D30 2.93978 0.00040 0.00000 0.00343 0.00367 2.94344 D31 1.19825 -0.00029 0.00000 -0.00612 -0.00612 1.19213 D32 2.72567 -0.00017 0.00000 -0.06054 -0.06038 2.66529 D33 -0.02281 0.00012 0.00000 -0.06346 -0.06339 -0.08619 D34 -1.76433 -0.00057 0.00000 -0.07301 -0.07318 -1.83750 D35 0.58405 0.00056 0.00000 -0.08982 -0.08970 0.49435 D36 2.74959 0.00044 0.00000 -0.09714 -0.09730 2.65229 D37 -1.51328 -0.00005 0.00000 -0.10798 -0.10784 -1.62112 D38 -2.93271 0.00008 0.00000 -0.08893 -0.08875 -3.02145 D39 -0.76717 -0.00004 0.00000 -0.09625 -0.09634 -0.86352 D40 1.25315 -0.00053 0.00000 -0.10709 -0.10689 1.14626 D41 -1.13788 0.00015 0.00000 -0.07873 -0.07848 -1.21636 D42 1.02765 0.00003 0.00000 -0.08605 -0.08607 0.94157 D43 3.04797 -0.00047 0.00000 -0.09688 -0.09662 2.95135 D44 -1.02552 -0.00044 0.00000 -0.03234 -0.03263 -1.05815 D45 -2.96991 -0.00036 0.00000 -0.03110 -0.03045 -3.00037 D46 1.20242 0.00001 0.00000 -0.03554 -0.03534 1.16708 D47 1.08793 -0.00118 0.00000 -0.02830 -0.02911 1.05882 D48 -0.85647 -0.00110 0.00000 -0.02706 -0.02694 -0.88340 D49 -2.96732 -0.00073 0.00000 -0.03150 -0.03182 -2.99914 D50 -3.14027 -0.00039 0.00000 -0.02561 -0.02610 3.11681 D51 1.19852 -0.00031 0.00000 -0.02437 -0.02392 1.17459 D52 -0.91233 0.00006 0.00000 -0.02880 -0.02881 -0.94114 D53 -0.02087 0.00009 0.00000 0.12229 0.12239 0.10152 D54 2.14515 -0.00035 0.00000 0.11794 0.11779 2.26294 D55 -2.11944 0.00049 0.00000 0.12801 0.12822 -1.99122 D56 -2.18612 0.00013 0.00000 0.12530 0.12556 -2.06056 D57 -0.02010 -0.00030 0.00000 0.12095 0.12096 0.10086 D58 1.99850 0.00053 0.00000 0.13102 0.13139 2.12989 D59 2.05911 0.00022 0.00000 0.13923 0.13918 2.19829 D60 -2.05806 -0.00022 0.00000 0.13488 0.13459 -1.92347 D61 -0.03946 0.00062 0.00000 0.14495 0.14501 0.10556 D62 -1.91334 0.00011 0.00000 -0.11567 -0.11499 -2.02833 D63 0.03689 -0.00013 0.00000 -0.09629 -0.09623 -0.05935 D64 2.69195 0.00014 0.00000 -0.09474 -0.09471 2.59724 D65 1.24141 -0.00012 0.00000 -0.15299 -0.15247 1.08894 D66 -3.09155 -0.00036 0.00000 -0.13360 -0.13372 3.05792 D67 -0.43649 -0.00008 0.00000 -0.13206 -0.13219 -0.56868 D68 -0.06343 0.00040 0.00000 0.14118 0.14143 0.07799 D69 3.06775 0.00058 0.00000 0.17068 0.17105 -3.04438 D70 -0.01360 -0.00042 0.00000 0.04466 0.04469 0.03109 D71 1.84826 -0.00055 0.00000 0.03412 0.03428 1.88254 D72 -1.76916 -0.00074 0.00000 0.02853 0.02862 -1.74054 D73 -1.85842 -0.00009 0.00000 0.02450 0.02431 -1.83411 D74 0.00343 -0.00022 0.00000 0.01396 0.01391 0.01734 D75 2.66920 -0.00041 0.00000 0.00837 0.00825 2.67745 D76 1.80335 -0.00019 0.00000 0.01876 0.01874 1.82209 D77 -2.61798 -0.00032 0.00000 0.00822 0.00833 -2.60965 D78 0.04779 -0.00051 0.00000 0.00263 0.00267 0.05046 D79 1.90341 0.00054 0.00000 0.06043 0.05977 1.96319 D80 -1.26933 0.00066 0.00000 0.07332 0.07283 -1.19650 D81 -0.04266 0.00050 0.00000 0.07262 0.07261 0.02995 D82 3.06778 0.00062 0.00000 0.08551 0.08567 -3.12974 D83 -2.74067 0.00044 0.00000 0.08097 0.08096 -2.65971 D84 0.36977 0.00056 0.00000 0.09386 0.09403 0.46379 D85 0.06560 -0.00052 0.00000 -0.13261 -0.13266 -0.06706 D86 -3.05148 -0.00060 0.00000 -0.14277 -0.14295 3.08875 Item Value Threshold Converged? Maximum Force 0.008278 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.239968 0.001800 NO RMS Displacement 0.059694 0.001200 NO Predicted change in Energy=-1.089485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.298763 -0.848909 0.997036 2 6 0 -3.033590 -0.875399 0.413533 3 6 0 -2.458341 0.338349 0.058812 4 6 0 -3.166638 1.516988 0.324506 5 6 0 -4.653022 1.536735 0.247175 6 6 0 -5.288588 0.191608 0.547867 7 1 0 -2.438400 -1.798696 0.398323 8 1 0 -4.726301 -1.752438 1.461782 9 1 0 -2.667643 2.495034 0.230234 10 1 0 -5.069606 2.319898 0.939978 11 1 0 -4.935371 1.861453 -0.792586 12 1 0 -6.099009 0.321597 1.318484 13 1 0 -5.790149 -0.193114 -0.384003 14 1 0 -1.427969 0.374201 -0.322468 15 6 0 -4.842156 0.392629 3.475962 16 6 0 -3.554004 0.053385 2.812420 17 6 0 -2.931732 1.269576 2.480339 18 6 0 -3.821311 2.362418 2.959155 19 8 0 -4.938857 1.792213 3.603212 20 1 0 -3.036093 -0.880032 3.045736 21 1 0 -1.857510 1.430393 2.368851 22 8 0 -3.784694 3.583886 2.929658 23 8 0 -5.793358 -0.253090 3.891817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393500 0.000000 3 C 2.382645 1.389216 0.000000 4 C 2.707669 2.397737 1.400524 0.000000 5 C 2.525686 2.910090 2.507635 1.488525 0.000000 6 C 1.504719 2.498312 2.875935 2.511811 1.517804 7 H 2.172902 1.098617 2.163938 3.395518 4.006557 8 H 1.102336 2.175614 3.388711 3.796722 3.507037 9 H 3.798749 3.395193 2.173588 1.102025 2.204620 10 H 3.261716 3.825235 3.394362 2.155170 1.125550 11 H 3.309694 3.544270 3.029917 2.120134 1.125285 12 H 2.171244 3.412995 3.852469 3.318999 2.171438 13 H 2.135783 2.949609 3.402863 3.210800 2.164214 14 H 3.388001 2.163612 1.099240 2.178878 3.475190 15 C 2.825202 3.775881 4.166826 3.742088 3.430717 16 C 2.159727 2.624525 2.977254 2.912371 3.160483 17 C 2.925225 2.980432 2.637247 2.182661 2.832178 18 C 3.793480 4.193346 3.790321 2.843365 2.954374 19 O 3.765289 4.573866 4.563929 3.737168 3.377863 20 H 2.406757 2.632208 3.277189 3.628752 4.035736 21 H 3.610653 3.243934 2.624850 2.429128 3.511083 22 O 4.863021 5.174965 4.531498 3.382437 3.484327 23 O 3.311883 4.483531 5.115082 4.770591 4.217494 6 7 8 9 10 6 C 0.000000 7 H 3.479546 0.000000 8 H 2.220523 2.523406 0.000000 9 H 3.503715 4.303130 4.878095 0.000000 10 H 2.175160 4.917260 4.119959 2.510744 0.000000 11 H 2.170244 4.588008 4.264516 2.567134 1.797212 12 H 1.125847 4.329250 2.491282 4.205043 2.279505 13 H 1.126036 3.797914 2.640112 4.165749 2.930416 14 H 3.961717 2.502398 4.311049 2.517977 4.317526 15 C 2.968746 4.477925 2.944767 4.436594 3.193323 16 C 2.855886 3.240778 2.541555 3.662646 3.307593 17 C 3.232836 3.740650 3.659304 2.575745 2.836616 18 C 3.560846 5.077911 4.471373 2.965728 2.374262 19 O 3.466898 5.423857 4.146740 4.126663 2.718154 20 H 3.530084 2.865306 2.475239 4.410655 4.336928 21 H 4.077115 3.827197 4.379858 2.522589 3.626356 22 O 4.409328 6.098554 5.614058 3.117738 2.684677 23 O 3.410945 5.084205 3.048233 5.543416 3.982139 11 12 13 14 15 11 H 0.000000 12 H 2.860389 0.000000 13 H 2.262482 1.805211 0.000000 14 H 3.838593 4.951173 4.399346 0.000000 15 C 4.515157 2.497887 4.017601 5.107357 0.000000 16 C 4.263022 2.963248 3.908737 3.801378 1.488190 17 C 3.882902 3.504314 4.302843 3.304350 2.325945 18 C 3.945587 3.470542 4.645834 4.522184 2.278000 19 O 4.396345 2.954428 4.534766 5.454178 1.408680 20 H 5.084852 3.716016 4.451943 3.937507 2.250916 21 H 4.433253 4.508106 5.067507 2.922883 3.348248 22 O 4.259805 4.312130 5.409984 5.141260 3.405995 23 O 5.210668 2.654379 4.276242 6.100026 1.222568 16 17 18 19 20 16 C 0.000000 17 C 1.405924 0.000000 18 C 2.329081 1.488261 0.000000 19 O 2.359384 2.358504 1.410266 0.000000 20 H 1.092673 2.225170 3.337297 3.327489 0.000000 21 H 2.229574 1.091900 2.252475 3.339051 2.680540 22 O 3.539973 2.507083 1.222373 2.235142 4.527742 23 O 2.504742 3.535489 3.405834 2.235336 2.951512 21 22 23 21 H 0.000000 22 O 2.943820 0.000000 23 O 4.543615 4.436538 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430264 -1.310101 0.069331 2 6 0 -2.327407 -0.581650 -0.709344 3 6 0 -2.272498 0.804491 -0.635043 4 6 0 -1.310665 1.391941 0.196368 5 6 0 -0.904629 0.728071 1.465272 6 6 0 -1.043987 -0.782775 1.424653 7 1 0 -2.930815 -1.073775 -1.484374 8 1 0 -1.302201 -2.394653 -0.080637 9 1 0 -1.115992 2.475018 0.137171 10 1 0 0.152784 1.007524 1.731067 11 1 0 -1.550562 1.142790 2.288100 12 1 0 -0.085207 -1.259135 1.773011 13 1 0 -1.842247 -1.096807 2.154120 14 1 0 -2.898759 1.421252 -1.295142 15 6 0 1.373295 -1.176619 -0.253168 16 6 0 0.264226 -0.679322 -1.111872 17 6 0 0.324656 0.725068 -1.086214 18 6 0 1.484864 1.098551 -0.232195 19 8 0 2.125127 -0.078305 0.208174 20 1 0 -0.110107 -1.282053 -1.942851 21 1 0 -0.032990 1.396376 -1.869591 22 8 0 1.984892 2.151281 0.136486 23 8 0 1.736299 -2.278285 0.133139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207572 0.8781316 0.6753537 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3445832044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.013583 0.000882 0.020967 Ang= -2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492485405916E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010003111 0.006237394 -0.001365640 2 6 -0.001929209 -0.003878899 0.002529967 3 6 -0.000917603 0.010931615 -0.006081889 4 6 0.004646162 -0.004227838 0.000726563 5 6 0.001671817 0.001109857 0.000531945 6 6 0.003940243 -0.007294012 0.004582180 7 1 -0.000101539 -0.001076641 -0.000855572 8 1 -0.000333612 0.000554419 -0.000784134 9 1 0.000044479 0.000051101 -0.000002241 10 1 0.000357620 0.000106539 -0.000777920 11 1 0.000062656 -0.000305774 -0.000643211 12 1 0.001618603 -0.001634021 -0.000276198 13 1 0.000573396 -0.001194836 0.001021623 14 1 0.001059820 0.001033031 0.002213671 15 6 -0.003911787 -0.002946055 0.001903554 16 6 -0.002085784 -0.004211360 0.000996303 17 6 0.001162888 0.004620994 -0.004387435 18 6 0.002299844 0.003652536 0.003052785 19 8 -0.001779381 0.000444127 -0.003363841 20 1 -0.000413619 -0.000660619 0.000485943 21 1 0.000268709 0.000779033 0.000598432 22 8 -0.000023104 -0.004320104 -0.000127681 23 8 0.003792513 0.002229513 0.000022795 ------------------------------------------------------------------- Cartesian Forces: Max 0.010931615 RMS 0.003073946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011289504 RMS 0.001527024 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10605 0.00202 0.00439 0.00809 0.01218 Eigenvalues --- 0.01387 0.01732 0.01937 0.02154 0.02766 Eigenvalues --- 0.02896 0.03355 0.03493 0.03682 0.03974 Eigenvalues --- 0.04733 0.04883 0.05106 0.05517 0.06856 Eigenvalues --- 0.07200 0.07484 0.07728 0.07830 0.08607 Eigenvalues --- 0.09016 0.09103 0.09891 0.10139 0.10591 Eigenvalues --- 0.11970 0.13626 0.14173 0.14877 0.15811 Eigenvalues --- 0.16153 0.20398 0.22581 0.24523 0.25011 Eigenvalues --- 0.26034 0.27979 0.28574 0.31112 0.34416 Eigenvalues --- 0.35491 0.37054 0.37208 0.37230 0.37233 Eigenvalues --- 0.37244 0.37249 0.37258 0.37292 0.37385 Eigenvalues --- 0.37471 0.37746 0.42928 0.44682 0.53200 Eigenvalues --- 0.59691 0.80453 1.008931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.59884 0.56041 0.17110 -0.15819 -0.14259 D83 R1 R5 D2 D32 1 -0.13835 -0.13445 0.12087 -0.11853 0.11193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14812 -0.13445 0.00016 -0.10605 2 R2 -0.05259 -0.03549 -0.00084 0.00202 3 R3 -0.00092 -0.00336 -0.00077 0.00439 4 R4 -0.40350 0.56041 -0.00187 0.00809 5 R5 -0.08530 0.12087 0.00042 0.01218 6 R6 -0.00082 -0.00145 0.00200 0.01387 7 R7 0.05822 -0.15819 0.00003 0.01732 8 R8 -0.00084 -0.00113 -0.00058 0.01937 9 R9 0.05346 -0.03077 0.00083 0.02154 10 R10 -0.00092 -0.00297 0.00030 0.02766 11 R11 -0.44046 0.59884 -0.00125 0.02896 12 R12 0.00895 -0.01510 -0.00040 0.03355 13 R13 -0.00159 -0.00078 0.00015 0.03493 14 R14 -0.00158 0.00183 0.00038 0.03682 15 R15 -0.00160 0.00403 0.00180 0.03974 16 R16 -0.00160 0.00312 0.00031 0.04733 17 R17 0.00761 -0.01325 0.00049 0.04883 18 R18 0.02004 -0.01298 0.00014 0.05106 19 R19 0.00102 -0.00044 -0.00089 0.05517 20 R20 0.10375 -0.14259 0.00032 0.06856 21 R21 -0.00065 -0.00573 0.00018 0.07200 22 R22 -0.01484 -0.00574 -0.00011 0.07484 23 R23 -0.00063 -0.01285 0.00035 0.07728 24 R24 0.00120 -0.00901 0.00008 0.07830 25 R25 0.00103 -0.00015 -0.00154 0.08607 26 A1 -0.00724 0.02934 -0.00078 0.09016 27 A2 -0.02469 -0.00769 0.00015 0.09103 28 A3 0.01226 -0.04220 0.00055 0.09891 29 A4 0.03085 0.01535 -0.00013 0.10139 30 A5 -0.01673 -0.01464 -0.00014 0.10591 31 A6 0.00460 -0.03548 -0.00056 0.11970 32 A7 0.04080 0.01212 0.00031 0.13626 33 A8 -0.02240 0.00281 -0.00065 0.14173 34 A9 -0.01825 -0.01890 0.00053 0.14877 35 A10 -0.04286 0.00277 0.00014 0.15811 36 A11 0.01983 -0.02622 0.00099 0.16153 37 A12 0.02263 0.02082 -0.00244 0.20398 38 A13 0.00312 0.02714 -0.00101 0.22581 39 A14 0.02374 0.01640 -0.00090 0.24523 40 A15 -0.01969 -0.02276 0.00014 0.25011 41 A16 -0.02770 -0.00577 -0.00033 0.26034 42 A17 -0.00021 -0.03428 0.00113 0.27979 43 A18 0.02452 -0.04250 -0.00882 0.28574 44 A19 0.04021 0.01749 0.00139 0.31112 45 A20 -0.01741 -0.00494 0.00286 0.34416 46 A21 -0.00709 -0.00965 -0.00157 0.35491 47 A22 -0.01232 0.00479 0.00215 0.37054 48 A23 -0.01213 -0.01311 0.00073 0.37208 49 A24 0.00667 0.00406 0.00028 0.37230 50 A25 -0.04016 0.00515 0.00050 0.37233 51 A26 0.01346 0.00917 -0.00001 0.37244 52 A27 0.00998 -0.00884 0.00101 0.37249 53 A28 0.01143 0.00707 -0.00021 0.37258 54 A29 0.01163 -0.00883 0.00146 0.37292 55 A30 -0.00433 -0.00495 -0.00029 0.37385 56 A31 0.01065 -0.00393 -0.00116 0.37471 57 A32 -0.00790 0.00186 -0.00043 0.37746 58 A33 -0.00288 0.00251 -0.01273 0.42928 59 A34 0.06543 -0.05742 0.00279 0.44682 60 A35 0.02592 -0.01289 0.00605 0.53200 61 A36 -0.05512 -0.02029 0.00360 0.59691 62 A37 -0.04145 0.02005 -0.00017 0.80453 63 A38 0.00975 0.00864 -0.00467 1.00893 64 A39 0.01926 0.01675 0.000001000.00000 65 A40 0.01210 -0.03432 0.000001000.00000 66 A41 -0.04385 -0.00638 0.000001000.00000 67 A42 0.05263 -0.09438 0.000001000.00000 68 A43 0.01877 0.01128 0.000001000.00000 69 A44 -0.03037 0.03597 0.000001000.00000 70 A45 -0.00276 0.02244 0.000001000.00000 71 A46 -0.01166 -0.00214 0.000001000.00000 72 A47 0.00334 0.01362 0.000001000.00000 73 A48 0.00858 -0.01101 0.000001000.00000 74 A49 0.01421 -0.02903 0.000001000.00000 75 D1 0.08860 -0.09253 0.000001000.00000 76 D2 0.08776 -0.11853 0.000001000.00000 77 D3 0.09296 0.01237 0.000001000.00000 78 D4 0.09211 -0.01362 0.000001000.00000 79 D5 0.10218 -0.05641 0.000001000.00000 80 D6 0.10134 -0.08240 0.000001000.00000 81 D7 0.00248 0.08532 0.000001000.00000 82 D8 0.00656 0.06530 0.000001000.00000 83 D9 -0.00117 0.07134 0.000001000.00000 84 D10 0.01079 -0.00892 0.000001000.00000 85 D11 0.01488 -0.02894 0.000001000.00000 86 D12 0.00714 -0.02290 0.000001000.00000 87 D13 0.00494 0.03525 0.000001000.00000 88 D14 0.00902 0.01523 0.000001000.00000 89 D15 0.00128 0.02127 0.000001000.00000 90 D16 -0.10965 0.01874 0.000001000.00000 91 D17 -0.10022 0.02530 0.000001000.00000 92 D18 -0.10467 0.01852 0.000001000.00000 93 D19 -0.10246 0.00145 0.000001000.00000 94 D20 -0.09303 0.00801 0.000001000.00000 95 D21 -0.09748 0.00123 0.000001000.00000 96 D22 -0.13201 -0.00099 0.000001000.00000 97 D23 -0.12258 0.00556 0.000001000.00000 98 D24 -0.12703 -0.00122 0.000001000.00000 99 D25 -0.09820 0.01057 0.000001000.00000 100 D26 -0.10084 -0.01467 0.000001000.00000 101 D27 -0.09686 0.03403 0.000001000.00000 102 D28 -0.09949 0.00879 0.000001000.00000 103 D29 0.07307 0.08344 0.000001000.00000 104 D30 0.08159 -0.02684 0.000001000.00000 105 D31 0.06136 0.03389 0.000001000.00000 106 D32 0.07593 0.11193 0.000001000.00000 107 D33 0.08445 0.00165 0.000001000.00000 108 D34 0.06422 0.06238 0.000001000.00000 109 D35 0.01474 -0.08044 0.000001000.00000 110 D36 0.01468 -0.06514 0.000001000.00000 111 D37 0.00953 -0.06828 0.000001000.00000 112 D38 0.01728 0.02972 0.000001000.00000 113 D39 0.01722 0.04502 0.000001000.00000 114 D40 0.01207 0.04188 0.000001000.00000 115 D41 0.03745 -0.03904 0.000001000.00000 116 D42 0.03739 -0.02374 0.000001000.00000 117 D43 0.03224 -0.02688 0.000001000.00000 118 D44 -0.09575 0.00469 0.000001000.00000 119 D45 -0.10289 0.00521 0.000001000.00000 120 D46 -0.10634 0.00133 0.000001000.00000 121 D47 -0.09678 0.02272 0.000001000.00000 122 D48 -0.10392 0.02324 0.000001000.00000 123 D49 -0.10738 0.01935 0.000001000.00000 124 D50 -0.11939 -0.00249 0.000001000.00000 125 D51 -0.12653 -0.00196 0.000001000.00000 126 D52 -0.12998 -0.00585 0.000001000.00000 127 D53 -0.02356 0.00341 0.000001000.00000 128 D54 -0.02614 0.02442 0.000001000.00000 129 D55 -0.01837 0.01743 0.000001000.00000 130 D56 -0.02054 -0.00646 0.000001000.00000 131 D57 -0.02313 0.01455 0.000001000.00000 132 D58 -0.01535 0.00756 0.000001000.00000 133 D59 -0.01460 -0.00656 0.000001000.00000 134 D60 -0.01719 0.01444 0.000001000.00000 135 D61 -0.00941 0.00746 0.000001000.00000 136 D62 -0.08283 -0.01064 0.000001000.00000 137 D63 -0.04126 -0.04153 0.000001000.00000 138 D64 -0.05967 0.04646 0.000001000.00000 139 D65 -0.08981 0.01336 0.000001000.00000 140 D66 -0.04824 -0.01754 0.000001000.00000 141 D67 -0.06665 0.07046 0.000001000.00000 142 D68 0.11042 0.04494 0.000001000.00000 143 D69 0.11605 0.02596 0.000001000.00000 144 D70 0.06474 -0.02595 0.000001000.00000 145 D71 0.02803 -0.04256 0.000001000.00000 146 D72 -0.00047 0.10939 0.000001000.00000 147 D73 -0.00209 0.03575 0.000001000.00000 148 D74 -0.03880 0.01914 0.000001000.00000 149 D75 -0.06730 0.17110 0.000001000.00000 150 D76 0.02214 -0.05482 0.000001000.00000 151 D77 -0.01457 -0.07143 0.000001000.00000 152 D78 -0.04307 0.08052 0.000001000.00000 153 D79 0.10833 -0.02752 0.000001000.00000 154 D80 0.12753 0.00733 0.000001000.00000 155 D81 0.10681 0.00898 0.000001000.00000 156 D82 0.12602 0.04382 0.000001000.00000 157 D83 0.14318 -0.13835 0.000001000.00000 158 D84 0.16238 -0.10351 0.000001000.00000 159 D85 -0.13291 -0.03350 0.000001000.00000 160 D86 -0.14799 -0.06116 0.000001000.00000 RFO step: Lambda0=2.338333920D-07 Lambda=-2.01783342D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02574537 RMS(Int)= 0.00055455 Iteration 2 RMS(Cart)= 0.00065406 RMS(Int)= 0.00016022 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00016022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 0.00192 0.00000 0.00278 0.00283 2.63616 R2 2.84351 -0.01129 0.00000 -0.03363 -0.03372 2.80979 R3 2.08311 -0.00066 0.00000 -0.00090 -0.00090 2.08221 R4 4.08129 -0.00043 0.00000 0.00361 0.00352 4.08482 R5 2.62524 0.00782 0.00000 0.01714 0.01733 2.64257 R6 2.07609 0.00086 0.00000 0.00167 0.00167 2.07775 R7 2.64661 -0.00625 0.00000 -0.01484 -0.01471 2.63189 R8 2.07726 0.00026 0.00000 0.00065 0.00065 2.07791 R9 2.81290 -0.00015 0.00000 0.00345 0.00344 2.81634 R10 2.08252 0.00007 0.00000 0.00071 0.00071 2.08323 R11 4.12463 -0.00086 0.00000 -0.00192 -0.00189 4.12274 R12 2.86823 0.00388 0.00000 0.00949 0.00939 2.87762 R13 2.12698 -0.00054 0.00000 -0.00255 -0.00255 2.12443 R14 2.12648 0.00049 0.00000 0.00189 0.00189 2.12837 R15 2.12754 -0.00154 0.00000 -0.00438 -0.00438 2.12316 R16 2.12790 -0.00069 0.00000 -0.00033 -0.00033 2.12757 R17 2.81227 0.00049 0.00000 0.00207 0.00203 2.81430 R18 2.66202 0.00062 0.00000 0.00136 0.00131 2.66333 R19 2.31032 -0.00412 0.00000 -0.00452 -0.00452 2.30580 R20 2.65681 0.00518 0.00000 0.00960 0.00955 2.66636 R21 2.06485 0.00047 0.00000 0.00080 0.00080 2.06565 R22 2.81241 -0.00080 0.00000 -0.00188 -0.00182 2.81058 R23 2.06339 0.00032 0.00000 0.00090 0.00090 2.06430 R24 2.66502 0.00053 0.00000 0.00012 0.00012 2.66514 R25 2.30995 -0.00431 0.00000 -0.00459 -0.00459 2.30536 A1 2.07760 -0.00039 0.00000 0.00553 0.00541 2.08302 A2 2.10957 0.00071 0.00000 -0.00270 -0.00264 2.10694 A3 1.61764 -0.00006 0.00000 0.00071 0.00070 1.61834 A4 2.02362 -0.00038 0.00000 -0.00327 -0.00321 2.02041 A5 1.76079 0.00010 0.00000 -0.00610 -0.00610 1.75470 A6 1.69290 0.00017 0.00000 0.00640 0.00642 1.69931 A7 2.05585 0.00010 0.00000 0.00478 0.00480 2.06066 A8 2.11022 -0.00030 0.00000 -0.00284 -0.00290 2.10732 A9 2.10180 0.00026 0.00000 0.00005 0.00002 2.10182 A10 2.06851 -0.00080 0.00000 -0.00571 -0.00603 2.06248 A11 2.10041 0.00133 0.00000 0.00269 0.00217 2.10258 A12 2.10878 -0.00062 0.00000 -0.00234 -0.00282 2.10597 A13 2.10171 -0.00081 0.00000 -0.00842 -0.00848 2.09323 A14 2.09632 -0.00029 0.00000 0.00376 0.00379 2.10011 A15 1.60836 0.00177 0.00000 0.00768 0.00772 1.61608 A16 2.02187 0.00104 0.00000 0.00303 0.00306 2.02492 A17 1.73178 -0.00180 0.00000 0.00002 0.00003 1.73181 A18 1.70758 0.00006 0.00000 -0.00370 -0.00373 1.70385 A19 1.97805 0.00057 0.00000 0.00311 0.00278 1.98083 A20 1.92499 -0.00023 0.00000 -0.00067 -0.00065 1.92435 A21 1.87799 -0.00035 0.00000 -0.00104 -0.00087 1.87712 A22 1.91742 -0.00019 0.00000 0.00179 0.00194 1.91936 A23 1.91104 0.00008 0.00000 -0.00560 -0.00555 1.90549 A24 1.84948 0.00009 0.00000 0.00222 0.00217 1.85165 A25 1.97851 0.00130 0.00000 0.00405 0.00363 1.98215 A26 1.92734 -0.00165 0.00000 -0.00445 -0.00431 1.92303 A27 1.87945 -0.00119 0.00000 -0.01123 -0.01120 1.86826 A28 1.91208 0.00093 0.00000 0.01057 0.01063 1.92272 A29 1.90219 0.00023 0.00000 0.00252 0.00270 1.90489 A30 1.86008 0.00031 0.00000 -0.00216 -0.00229 1.85780 A31 1.90306 -0.00056 0.00000 0.00067 -0.00007 1.90299 A32 2.35282 0.00049 0.00000 0.00027 0.00059 2.35341 A33 2.02708 0.00007 0.00000 -0.00064 -0.00032 2.02676 A34 1.74318 -0.00047 0.00000 -0.00425 -0.00409 1.73909 A35 1.89177 -0.00017 0.00000 -0.00881 -0.00893 1.88283 A36 1.55684 0.00074 0.00000 0.01025 0.01028 1.56712 A37 1.86631 -0.00001 0.00000 0.00077 0.00047 1.86679 A38 2.10575 -0.00014 0.00000 -0.00480 -0.00468 2.10107 A39 2.18905 0.00005 0.00000 0.00460 0.00475 2.19380 A40 1.85847 0.00002 0.00000 0.00894 0.00885 1.86732 A41 1.74184 0.00091 0.00000 0.00242 0.00260 1.74443 A42 1.55913 -0.00029 0.00000 0.00041 0.00037 1.55950 A43 1.86990 -0.00094 0.00000 -0.00216 -0.00246 1.86744 A44 2.19810 0.00087 0.00000 0.00294 0.00303 2.20113 A45 2.10918 -0.00018 0.00000 -0.00663 -0.00651 2.10267 A46 1.90043 0.00060 0.00000 0.00394 0.00332 1.90375 A47 2.35759 -0.00052 0.00000 -0.00307 -0.00285 2.35475 A48 2.02504 -0.00006 0.00000 -0.00058 -0.00035 2.02469 A49 1.88185 0.00102 0.00000 0.00289 0.00190 1.88375 D1 0.60920 0.00007 0.00000 -0.00565 -0.00574 0.60347 D2 -2.71874 0.00044 0.00000 0.00637 0.00630 -2.71244 D3 -2.94801 -0.00020 0.00000 -0.00758 -0.00764 -2.95565 D4 0.00723 0.00017 0.00000 0.00444 0.00440 0.01163 D5 -1.20630 0.00007 0.00000 -0.00003 -0.00008 -1.20638 D6 1.74894 0.00044 0.00000 0.01199 0.01196 1.76090 D7 -0.65043 0.00055 0.00000 0.03904 0.03901 -0.61143 D8 -2.80351 -0.00036 0.00000 0.02562 0.02567 -2.77784 D9 1.45520 0.00083 0.00000 0.03698 0.03693 1.49214 D10 2.88680 0.00055 0.00000 0.04088 0.04082 2.92762 D11 0.73373 -0.00036 0.00000 0.02745 0.02748 0.76121 D12 -1.29075 0.00083 0.00000 0.03882 0.03874 -1.25201 D13 1.08238 0.00042 0.00000 0.03784 0.03772 1.12011 D14 -1.07069 -0.00049 0.00000 0.02442 0.02439 -1.04630 D15 -3.09516 0.00070 0.00000 0.03578 0.03565 -3.05952 D16 2.96547 -0.00074 0.00000 0.00778 0.00756 2.97303 D17 1.01629 -0.00047 0.00000 0.01156 0.01157 1.02787 D18 -1.20581 -0.00079 0.00000 0.00450 0.00442 -1.20139 D19 0.86663 -0.00034 0.00000 0.00291 0.00282 0.86945 D20 -1.08254 -0.00007 0.00000 0.00670 0.00683 -1.07571 D21 2.97854 -0.00038 0.00000 -0.00036 -0.00032 2.97822 D22 -1.19625 -0.00001 0.00000 0.00599 0.00586 -1.19040 D23 3.13776 0.00026 0.00000 0.00978 0.00987 -3.13556 D24 0.91566 -0.00006 0.00000 0.00272 0.00271 0.91837 D25 0.01760 0.00037 0.00000 -0.00518 -0.00520 0.01240 D26 3.04779 -0.00059 0.00000 -0.05955 -0.05962 2.98817 D27 -2.93858 0.00007 0.00000 -0.01681 -0.01687 -2.95545 D28 0.09161 -0.00089 0.00000 -0.07119 -0.07129 0.02032 D29 -0.58826 0.00058 0.00000 -0.00739 -0.00733 -0.59560 D30 2.94344 0.00051 0.00000 -0.00326 -0.00322 2.94023 D31 1.19213 -0.00058 0.00000 -0.00407 -0.00405 1.18808 D32 2.66529 0.00142 0.00000 0.04692 0.04687 2.71215 D33 -0.08619 0.00134 0.00000 0.05106 0.05098 -0.03521 D34 -1.83750 0.00026 0.00000 0.05025 0.05015 -1.78736 D35 0.49435 0.00088 0.00000 0.04209 0.04204 0.53639 D36 2.65229 0.00087 0.00000 0.04620 0.04613 2.69842 D37 -1.62112 0.00066 0.00000 0.04790 0.04788 -1.57324 D38 -3.02145 0.00068 0.00000 0.03842 0.03839 -2.98306 D39 -0.86352 0.00068 0.00000 0.04253 0.04249 -0.82103 D40 1.14626 0.00047 0.00000 0.04423 0.04424 1.19050 D41 -1.21636 0.00008 0.00000 0.03505 0.03499 -1.18137 D42 0.94157 0.00008 0.00000 0.03916 0.03909 0.98066 D43 2.95135 -0.00013 0.00000 0.04086 0.04084 2.99219 D44 -1.05815 -0.00062 0.00000 0.01302 0.01292 -1.04523 D45 -3.00037 0.00005 0.00000 0.01174 0.01188 -2.98849 D46 1.16708 0.00020 0.00000 0.01819 0.01821 1.18529 D47 1.05882 -0.00132 0.00000 0.00604 0.00590 1.06472 D48 -0.88340 -0.00065 0.00000 0.00477 0.00486 -0.87854 D49 -2.99914 -0.00050 0.00000 0.01122 0.01119 -2.98795 D50 3.11681 -0.00066 0.00000 0.00826 0.00814 3.12495 D51 1.17459 0.00001 0.00000 0.00698 0.00710 1.18169 D52 -0.94114 0.00016 0.00000 0.01343 0.01343 -0.92772 D53 0.10152 0.00003 0.00000 -0.05020 -0.05034 0.05118 D54 2.26294 -0.00048 0.00000 -0.04509 -0.04519 2.21776 D55 -1.99122 0.00054 0.00000 -0.04035 -0.04038 -2.03160 D56 -2.06056 0.00006 0.00000 -0.05294 -0.05301 -2.11357 D57 0.10086 -0.00046 0.00000 -0.04783 -0.04785 0.05301 D58 2.12989 0.00056 0.00000 -0.04309 -0.04305 2.08684 D59 2.19829 0.00002 0.00000 -0.05342 -0.05353 2.14476 D60 -1.92347 -0.00050 0.00000 -0.04831 -0.04838 -1.97185 D61 0.10556 0.00052 0.00000 -0.04357 -0.04358 0.06198 D62 -2.02833 0.00099 0.00000 0.06020 0.06029 -1.96805 D63 -0.05935 0.00061 0.00000 0.04910 0.04904 -0.01030 D64 2.59724 0.00043 0.00000 0.05175 0.05168 2.64891 D65 1.08894 0.00087 0.00000 0.07656 0.07667 1.16561 D66 3.05792 0.00049 0.00000 0.06546 0.06543 3.12336 D67 -0.56868 0.00031 0.00000 0.06811 0.06806 -0.50061 D68 0.07799 -0.00115 0.00000 -0.07271 -0.07265 0.00534 D69 -3.04438 -0.00106 0.00000 -0.08566 -0.08561 -3.12999 D70 0.03109 -0.00105 0.00000 -0.02021 -0.02025 0.01084 D71 1.88254 -0.00040 0.00000 -0.01473 -0.01472 1.86781 D72 -1.74054 -0.00107 0.00000 -0.02923 -0.02925 -1.76980 D73 -1.83411 -0.00044 0.00000 -0.01204 -0.01211 -1.84622 D74 0.01734 0.00021 0.00000 -0.00655 -0.00658 0.01076 D75 2.67745 -0.00046 0.00000 -0.02105 -0.02111 2.65633 D76 1.82209 -0.00018 0.00000 -0.01142 -0.01146 1.81062 D77 -2.60965 0.00047 0.00000 -0.00593 -0.00593 -2.61558 D78 0.05046 -0.00021 0.00000 -0.02044 -0.02047 0.02999 D79 1.96319 -0.00084 0.00000 -0.02783 -0.02790 1.93528 D80 -1.19650 0.00018 0.00000 -0.00681 -0.00687 -1.20336 D81 0.02995 -0.00094 0.00000 -0.03787 -0.03783 -0.00788 D82 -3.12974 0.00008 0.00000 -0.01685 -0.01679 3.13666 D83 -2.65971 -0.00067 0.00000 -0.02735 -0.02737 -2.68708 D84 0.46379 0.00035 0.00000 -0.00633 -0.00633 0.45746 D85 -0.06706 0.00125 0.00000 0.06839 0.06845 0.00139 D86 3.08875 0.00045 0.00000 0.05191 0.05192 3.14067 Item Value Threshold Converged? Maximum Force 0.011290 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.116839 0.001800 NO RMS Displacement 0.025701 0.001200 NO Predicted change in Energy=-1.128455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310167 -0.837872 0.991056 2 6 0 -3.046069 -0.869008 0.401898 3 6 0 -2.454111 0.347999 0.049814 4 6 0 -3.152952 1.521840 0.320810 5 6 0 -4.640429 1.539559 0.230110 6 6 0 -5.285253 0.202437 0.569429 7 1 0 -2.464275 -1.801379 0.368740 8 1 0 -4.742939 -1.744746 1.443145 9 1 0 -2.651657 2.500084 0.236991 10 1 0 -5.061009 2.347020 0.889615 11 1 0 -4.912993 1.824616 -0.824862 12 1 0 -6.070685 0.340975 1.360772 13 1 0 -5.816480 -0.192883 -0.341109 14 1 0 -1.406408 0.383030 -0.282119 15 6 0 -4.840463 0.376361 3.483689 16 6 0 -3.552741 0.045418 2.812754 17 6 0 -2.937002 1.269772 2.477073 18 6 0 -3.836601 2.353939 2.953890 19 8 0 -4.974988 1.777505 3.554585 20 1 0 -3.032603 -0.887727 3.044176 21 1 0 -1.863296 1.444493 2.377480 22 8 0 -3.801681 3.573227 2.934240 23 8 0 -5.758302 -0.275973 3.953645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394998 0.000000 3 C 2.395240 1.398386 0.000000 4 C 2.712308 2.394609 1.392739 0.000000 5 C 2.517993 2.893560 2.496459 1.490345 0.000000 6 C 1.486878 2.487972 2.882110 2.519790 1.522771 7 H 2.173233 1.099500 2.172935 3.394166 3.989578 8 H 1.101861 2.174967 3.399954 3.802404 3.502659 9 H 3.802791 3.396106 2.169223 1.102399 2.208590 10 H 3.273774 3.826315 3.390763 2.155259 1.124201 11 H 3.278689 3.499422 2.998593 2.121787 1.126284 12 H 2.150766 3.395850 3.846852 3.314985 2.181887 13 H 2.111789 2.946927 3.427959 3.236169 2.170424 14 H 3.397557 2.173469 1.099585 2.170445 3.472583 15 C 2.822906 3.777332 4.181744 3.763458 3.461043 16 C 2.161592 2.627760 2.988709 2.923942 3.175779 17 C 2.921642 2.982051 2.640916 2.181661 2.832542 18 C 3.776856 4.186286 3.790611 2.844797 2.954375 19 O 3.722078 4.545789 4.547716 3.720548 3.349728 20 H 2.418668 2.642379 3.290574 3.638299 4.049171 21 H 3.621952 3.264072 2.639960 2.428803 3.511795 22 O 4.846888 5.168865 4.531882 3.385123 3.485918 23 O 3.345110 4.508083 5.152370 4.818451 4.290747 6 7 8 9 10 6 C 0.000000 7 H 3.466046 0.000000 8 H 2.202046 2.519893 0.000000 9 H 3.510773 4.307558 4.883324 0.000000 10 H 2.179918 4.921744 4.141270 2.500865 0.000000 11 H 2.171196 4.535278 4.232390 2.587939 1.798401 12 H 1.123530 4.310453 2.473849 4.196950 2.294701 13 H 1.125859 3.785291 2.596986 4.195519 2.921733 14 H 3.975323 2.512836 4.316990 2.510386 4.311187 15 C 2.953134 4.482380 2.944899 4.454450 3.265174 16 C 2.838796 3.250942 2.548938 3.670408 3.357188 17 C 3.208208 3.755064 3.663023 2.571587 2.862149 18 C 3.523239 5.082612 4.461280 2.967657 2.400094 19 O 3.389434 5.409408 4.113184 4.114173 2.726501 20 H 3.519554 2.883698 2.494600 4.416183 4.384080 21 H 4.064670 3.864181 4.397337 2.513459 3.640559 22 O 4.376705 6.103838 5.602694 3.122394 2.696291 23 O 3.450445 5.101865 3.080725 5.583123 4.093237 11 12 13 14 15 11 H 0.000000 12 H 2.884170 0.000000 13 H 2.262876 1.801672 0.000000 14 H 3.829997 4.945335 4.447909 0.000000 15 C 4.546022 2.453870 3.988199 5.096479 0.000000 16 C 4.271778 2.921583 3.889493 3.781398 1.489263 17 C 3.887823 3.453804 4.286363 3.277525 2.331228 18 C 3.964564 3.403114 4.611208 4.501341 2.280185 19 O 4.380139 2.842004 4.446006 5.422142 1.409371 20 H 5.085482 3.684223 4.437672 3.914534 2.249322 21 H 4.438484 4.466942 5.069457 2.899813 3.350841 22 O 4.292261 4.251076 5.382464 5.124418 3.406012 23 O 5.287831 2.683505 4.295952 6.108598 1.220175 16 17 18 19 20 16 C 0.000000 17 C 1.410978 0.000000 18 C 2.330186 1.487297 0.000000 19 O 2.360768 2.360553 1.410332 0.000000 20 H 1.093096 2.232834 3.341102 3.337190 0.000000 21 H 2.236314 1.092379 2.247949 3.343516 2.692771 22 O 3.538668 2.502515 1.219946 2.232957 4.528099 23 O 2.503882 3.539679 3.407182 2.233742 2.937825 21 22 23 21 H 0.000000 22 O 2.932376 0.000000 23 O 4.540416 4.436654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389183 -1.339406 0.103316 2 6 0 -2.311614 -0.651765 -0.685538 3 6 0 -2.297523 0.746022 -0.647073 4 6 0 -1.354341 1.371994 0.164277 5 6 0 -0.943629 0.740793 1.450367 6 6 0 -1.001324 -0.780682 1.425511 7 1 0 -2.914508 -1.182062 -1.436673 8 1 0 -1.240986 -2.424237 -0.020274 9 1 0 -1.181806 2.457665 0.081611 10 1 0 0.088170 1.081244 1.739005 11 1 0 -1.634740 1.124171 2.252803 12 1 0 -0.016985 -1.210994 1.754491 13 1 0 -1.768234 -1.133266 2.170556 14 1 0 -2.903798 1.329423 -1.355000 15 6 0 1.406118 -1.153280 -0.243739 16 6 0 0.282133 -0.692043 -1.105031 17 6 0 0.305542 0.718679 -1.091753 18 6 0 1.451459 1.126440 -0.235800 19 8 0 2.091074 -0.028923 0.259238 20 1 0 -0.076103 -1.316265 -1.927753 21 1 0 -0.053553 1.376100 -1.886825 22 8 0 1.929223 2.193357 0.113055 23 8 0 1.831793 -2.242220 0.105311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201689 0.8796662 0.6746635 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4431657021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.005627 0.000236 -0.013177 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502977009257E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002179925 -0.001227514 -0.000258684 2 6 0.000589009 0.000859038 0.000104834 3 6 -0.000214793 -0.001939429 0.000111641 4 6 -0.001226102 0.000753073 0.000214654 5 6 0.000093879 -0.000005433 0.000125623 6 6 -0.000999919 0.001855379 -0.000357306 7 1 -0.000040659 0.000098652 -0.000371189 8 1 0.000237188 -0.000508302 0.000083400 9 1 -0.000415935 0.000038582 0.000065682 10 1 0.000090374 0.000039300 -0.000088970 11 1 0.000320383 -0.000287243 0.000067126 12 1 -0.000072624 0.000450733 0.000268808 13 1 -0.000537951 0.000173230 -0.000267181 14 1 0.000044703 -0.000272631 0.000320062 15 6 0.000680237 0.000687350 -0.000820620 16 6 0.000686561 0.001097488 0.000642574 17 6 -0.000548889 -0.001141535 0.000264811 18 6 -0.000445147 -0.001107893 -0.000335900 19 8 -0.000002039 -0.000322539 -0.000568456 20 1 -0.000321265 -0.000044535 -0.000224817 21 1 -0.000092655 -0.000071886 0.000096295 22 8 0.000285364 0.001310281 0.000203470 23 8 -0.000289647 -0.000434165 0.000724145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179925 RMS 0.000657316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570687 RMS 0.000353819 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 26 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10596 0.00053 0.00403 0.00763 0.01130 Eigenvalues --- 0.01339 0.01687 0.01945 0.02082 0.02752 Eigenvalues --- 0.02892 0.03373 0.03483 0.03682 0.03994 Eigenvalues --- 0.04666 0.04856 0.05078 0.05330 0.06741 Eigenvalues --- 0.07126 0.07465 0.07686 0.07844 0.08657 Eigenvalues --- 0.09037 0.09117 0.09860 0.10202 0.10609 Eigenvalues --- 0.11964 0.13574 0.14167 0.14844 0.15767 Eigenvalues --- 0.16125 0.20423 0.22623 0.24537 0.25016 Eigenvalues --- 0.25991 0.28003 0.28969 0.31125 0.34423 Eigenvalues --- 0.35557 0.37059 0.37207 0.37230 0.37233 Eigenvalues --- 0.37245 0.37251 0.37260 0.37304 0.37398 Eigenvalues --- 0.37490 0.37750 0.43555 0.44711 0.53320 Eigenvalues --- 0.59737 0.80458 1.009871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.60111 0.56010 0.17025 -0.15793 -0.14202 R1 D83 R5 D2 D32 1 -0.13476 -0.13399 0.11965 -0.11731 0.11282 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14724 -0.13476 -0.00018 -0.10596 2 R2 -0.05189 -0.03570 -0.00065 0.00053 3 R3 -0.00068 -0.00339 -0.00053 0.00403 4 R4 -0.40185 0.56010 -0.00054 0.00763 5 R5 -0.08623 0.11965 0.00032 0.01130 6 R6 -0.00063 -0.00149 0.00020 0.01339 7 R7 0.05804 -0.15793 -0.00007 0.01687 8 R8 -0.00063 -0.00123 -0.00002 0.01945 9 R9 0.05293 -0.02997 -0.00004 0.02082 10 R10 -0.00069 -0.00297 -0.00002 0.02752 11 R11 -0.43827 0.60111 -0.00009 0.02892 12 R12 0.00840 -0.01515 -0.00001 0.03373 13 R13 -0.00116 -0.00081 -0.00002 0.03483 14 R14 -0.00121 0.00191 -0.00007 0.03682 15 R15 -0.00115 0.00400 -0.00005 0.03994 16 R16 -0.00120 0.00307 -0.00023 0.04666 17 R17 0.00690 -0.01236 -0.00005 0.04856 18 R18 0.01928 -0.01300 0.00002 0.05078 19 R19 0.00082 -0.00040 0.00018 0.05330 20 R20 0.10441 -0.14202 -0.00011 0.06741 21 R21 -0.00049 -0.00560 -0.00021 0.07126 22 R22 -0.01458 -0.00573 -0.00026 0.07465 23 R23 -0.00048 -0.01270 -0.00013 0.07686 24 R24 0.00080 -0.00853 0.00010 0.07844 25 R25 0.00082 0.00004 0.00039 0.08657 26 A1 -0.00685 0.02931 0.00015 0.09037 27 A2 -0.02441 -0.00825 0.00012 0.09117 28 A3 0.01136 -0.04031 -0.00014 0.09860 29 A4 0.03099 0.01574 -0.00025 0.10202 30 A5 -0.01706 -0.01599 0.00024 0.10609 31 A6 0.00397 -0.03525 0.00004 0.11964 32 A7 0.04081 0.01236 0.00000 0.13574 33 A8 -0.02234 0.00295 -0.00047 0.14167 34 A9 -0.01845 -0.01887 0.00025 0.14844 35 A10 -0.04240 0.00268 0.00009 0.15767 36 A11 0.01865 -0.02646 0.00049 0.16125 37 A12 0.02310 0.01985 0.00050 0.20423 38 A13 0.00413 0.02769 0.00070 0.22623 39 A14 0.02341 0.01666 0.00045 0.24537 40 A15 -0.02040 -0.02426 0.00014 0.25016 41 A16 -0.02745 -0.00579 -0.00009 0.25991 42 A17 -0.00146 -0.03329 -0.00019 0.28003 43 A18 0.02375 -0.04287 0.00236 0.28969 44 A19 0.03941 0.01850 -0.00043 0.31125 45 A20 -0.01752 -0.00495 -0.00098 0.34423 46 A21 -0.00631 -0.00986 0.00015 0.35557 47 A22 -0.01204 0.00414 -0.00040 0.37059 48 A23 -0.01170 -0.01354 0.00004 0.37207 49 A24 0.00621 0.00430 0.00004 0.37230 50 A25 -0.04016 0.00403 0.00000 0.37233 51 A26 0.01440 0.00951 -0.00004 0.37245 52 A27 0.00963 -0.00826 -0.00010 0.37251 53 A28 0.01081 0.00710 0.00013 0.37260 54 A29 0.01189 -0.00870 -0.00054 0.37304 55 A30 -0.00449 -0.00502 0.00010 0.37398 56 A31 0.01183 -0.00307 0.00045 0.37490 57 A32 -0.00804 0.00121 0.00026 0.37750 58 A33 -0.00383 0.00199 0.00196 0.43555 59 A34 0.06343 -0.05505 -0.00050 0.44711 60 A35 0.02642 -0.01391 0.00170 0.53320 61 A36 -0.05612 -0.02028 -0.00094 0.59737 62 A37 -0.04014 0.02012 -0.00037 0.80458 63 A38 0.00959 0.00778 0.00109 1.00987 64 A39 0.01936 0.01671 0.000001000.00000 65 A40 0.01221 -0.03417 0.000001000.00000 66 A41 -0.04473 -0.00847 0.000001000.00000 67 A42 0.05085 -0.09294 0.000001000.00000 68 A43 0.01953 0.01209 0.000001000.00000 69 A44 -0.02999 0.03624 0.000001000.00000 70 A45 -0.00306 0.02337 0.000001000.00000 71 A46 -0.01007 -0.00207 0.000001000.00000 72 A47 0.00314 0.01344 0.000001000.00000 73 A48 0.00689 -0.01146 0.000001000.00000 74 A49 0.01900 -0.02738 0.000001000.00000 75 D1 0.08621 -0.09252 0.000001000.00000 76 D2 0.08469 -0.11731 0.000001000.00000 77 D3 0.09279 0.01175 0.000001000.00000 78 D4 0.09127 -0.01304 0.000001000.00000 79 D5 0.10061 -0.05559 0.000001000.00000 80 D6 0.09909 -0.08038 0.000001000.00000 81 D7 0.00179 0.08658 0.000001000.00000 82 D8 0.00606 0.06686 0.000001000.00000 83 D9 -0.00133 0.07249 0.000001000.00000 84 D10 0.00793 -0.00685 0.000001000.00000 85 D11 0.01220 -0.02657 0.000001000.00000 86 D12 0.00481 -0.02094 0.000001000.00000 87 D13 0.00305 0.03758 0.000001000.00000 88 D14 0.00733 0.01786 0.000001000.00000 89 D15 -0.00007 0.02349 0.000001000.00000 90 D16 -0.11174 0.01914 0.000001000.00000 91 D17 -0.10217 0.02417 0.000001000.00000 92 D18 -0.10679 0.01775 0.000001000.00000 93 D19 -0.10464 0.00141 0.000001000.00000 94 D20 -0.09507 0.00643 0.000001000.00000 95 D21 -0.09969 0.00002 0.000001000.00000 96 D22 -0.13399 -0.00128 0.000001000.00000 97 D23 -0.12442 0.00374 0.000001000.00000 98 D24 -0.12904 -0.00267 0.000001000.00000 99 D25 -0.09681 0.00883 0.000001000.00000 100 D26 -0.09914 -0.01574 0.000001000.00000 101 D27 -0.09486 0.03128 0.000001000.00000 102 D28 -0.09719 0.00672 0.000001000.00000 103 D29 0.07438 0.08362 0.000001000.00000 104 D30 0.08021 -0.02717 0.000001000.00000 105 D31 0.06116 0.03500 0.000001000.00000 106 D32 0.07716 0.11282 0.000001000.00000 107 D33 0.08299 0.00203 0.000001000.00000 108 D34 0.06395 0.06420 0.000001000.00000 109 D35 0.01176 -0.07927 0.000001000.00000 110 D36 0.01143 -0.06402 0.000001000.00000 111 D37 0.00611 -0.06700 0.000001000.00000 112 D38 0.01695 0.03143 0.000001000.00000 113 D39 0.01662 0.04668 0.000001000.00000 114 D40 0.01130 0.04370 0.000001000.00000 115 D41 0.03570 -0.03737 0.000001000.00000 116 D42 0.03536 -0.02212 0.000001000.00000 117 D43 0.03005 -0.02509 0.000001000.00000 118 D44 -0.09838 0.00344 0.000001000.00000 119 D45 -0.10569 0.00413 0.000001000.00000 120 D46 -0.10851 -0.00055 0.000001000.00000 121 D47 -0.09878 0.02156 0.000001000.00000 122 D48 -0.10609 0.02225 0.000001000.00000 123 D49 -0.10891 0.01757 0.000001000.00000 124 D50 -0.12163 -0.00334 0.000001000.00000 125 D51 -0.12894 -0.00264 0.000001000.00000 126 D52 -0.13176 -0.00733 0.000001000.00000 127 D53 -0.02107 0.00106 0.000001000.00000 128 D54 -0.02340 0.02208 0.000001000.00000 129 D55 -0.01571 0.01498 0.000001000.00000 130 D56 -0.01765 -0.00917 0.000001000.00000 131 D57 -0.01997 0.01185 0.000001000.00000 132 D58 -0.01228 0.00475 0.000001000.00000 133 D59 -0.01161 -0.00891 0.000001000.00000 134 D60 -0.01394 0.01211 0.000001000.00000 135 D61 -0.00625 0.00501 0.000001000.00000 136 D62 -0.08633 -0.01214 0.000001000.00000 137 D63 -0.04461 -0.04305 0.000001000.00000 138 D64 -0.06061 0.04336 0.000001000.00000 139 D65 -0.09363 0.00934 0.000001000.00000 140 D66 -0.05191 -0.02157 0.000001000.00000 141 D67 -0.06791 0.06485 0.000001000.00000 142 D68 0.11188 0.05062 0.000001000.00000 143 D69 0.11768 0.03365 0.000001000.00000 144 D70 0.06594 -0.02283 0.000001000.00000 145 D71 0.02869 -0.04135 0.000001000.00000 146 D72 0.00277 0.11092 0.000001000.00000 147 D73 0.00052 0.03650 0.000001000.00000 148 D74 -0.03672 0.01797 0.000001000.00000 149 D75 -0.06264 0.17025 0.000001000.00000 150 D76 0.02251 -0.05274 0.000001000.00000 151 D77 -0.01474 -0.07126 0.000001000.00000 152 D78 -0.04065 0.08101 0.000001000.00000 153 D79 0.10834 -0.02429 0.000001000.00000 154 D80 0.12659 0.01336 0.000001000.00000 155 D81 0.10676 0.01260 0.000001000.00000 156 D82 0.12501 0.05025 0.000001000.00000 157 D83 0.14065 -0.13399 0.000001000.00000 158 D84 0.15889 -0.09634 0.000001000.00000 159 D85 -0.13471 -0.03970 0.000001000.00000 160 D86 -0.14908 -0.06933 0.000001000.00000 RFO step: Lambda0=2.966520458D-07 Lambda=-5.58222735D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06103566 RMS(Int)= 0.00181183 Iteration 2 RMS(Cart)= 0.00230451 RMS(Int)= 0.00037094 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00037094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63616 -0.00030 0.00000 -0.00092 -0.00089 2.63528 R2 2.80979 0.00257 0.00000 0.02128 0.02112 2.83091 R3 2.08221 0.00036 0.00000 0.00384 0.00384 2.08605 R4 4.08482 0.00016 0.00000 0.01030 0.01028 4.09509 R5 2.64257 -0.00144 0.00000 -0.00725 -0.00703 2.63554 R6 2.07775 -0.00009 0.00000 0.00024 0.00024 2.07799 R7 2.63189 0.00122 0.00000 0.00435 0.00452 2.63641 R8 2.07791 -0.00006 0.00000 -0.00045 -0.00045 2.07746 R9 2.81634 -0.00079 0.00000 -0.01064 -0.01060 2.80574 R10 2.08323 -0.00016 0.00000 -0.00195 -0.00195 2.08128 R11 4.12274 -0.00022 0.00000 -0.00416 -0.00419 4.11855 R12 2.87762 -0.00075 0.00000 -0.00365 -0.00378 2.87384 R13 2.12443 -0.00006 0.00000 -0.00253 -0.00253 2.12190 R14 2.12837 -0.00021 0.00000 -0.00107 -0.00107 2.12730 R15 2.12316 0.00030 0.00000 0.00270 0.00270 2.12587 R16 2.12757 0.00041 0.00000 0.00280 0.00280 2.13037 R17 2.81430 -0.00037 0.00000 -0.00449 -0.00455 2.80975 R18 2.66333 -0.00026 0.00000 -0.00154 -0.00150 2.66183 R19 2.30580 0.00073 0.00000 0.00177 0.00177 2.30757 R20 2.66636 -0.00122 0.00000 -0.00573 -0.00589 2.66047 R21 2.06565 -0.00016 0.00000 -0.00121 -0.00121 2.06444 R22 2.81058 -0.00003 0.00000 -0.00096 -0.00094 2.80964 R23 2.06430 -0.00011 0.00000 -0.00085 -0.00085 2.06345 R24 2.66514 -0.00023 0.00000 -0.00134 -0.00124 2.66390 R25 2.30536 0.00131 0.00000 0.00496 0.00496 2.31033 A1 2.08302 0.00008 0.00000 0.01397 0.01339 2.09640 A2 2.10694 -0.00023 0.00000 -0.01048 -0.01037 2.09657 A3 1.61834 0.00028 0.00000 -0.00110 -0.00091 1.61743 A4 2.02041 0.00020 0.00000 0.00248 0.00287 2.02328 A5 1.75470 -0.00047 0.00000 -0.02221 -0.02262 1.73208 A6 1.69931 0.00004 0.00000 0.00786 0.00813 1.70744 A7 2.06066 -0.00015 0.00000 0.00092 0.00029 2.06095 A8 2.10732 0.00023 0.00000 0.00233 0.00261 2.10994 A9 2.10182 -0.00008 0.00000 -0.00157 -0.00128 2.10054 A10 2.06248 0.00022 0.00000 -0.00010 -0.00061 2.06187 A11 2.10258 -0.00042 0.00000 -0.00616 -0.00592 2.09666 A12 2.10597 0.00020 0.00000 0.00394 0.00413 2.11009 A13 2.09323 0.00026 0.00000 -0.00288 -0.00334 2.08989 A14 2.10011 0.00016 0.00000 0.00858 0.00872 2.10883 A15 1.61608 -0.00015 0.00000 0.00426 0.00432 1.62040 A16 2.02492 -0.00040 0.00000 -0.00696 -0.00661 2.01831 A17 1.73181 0.00009 0.00000 0.00694 0.00650 1.73831 A18 1.70385 0.00003 0.00000 -0.00753 -0.00725 1.69660 A19 1.98083 0.00009 0.00000 0.00229 0.00034 1.98117 A20 1.92435 -0.00019 0.00000 -0.00299 -0.00226 1.92209 A21 1.87712 -0.00005 0.00000 -0.00983 -0.00939 1.86772 A22 1.91936 0.00012 0.00000 0.00354 0.00389 1.92324 A23 1.90549 -0.00008 0.00000 -0.00099 -0.00020 1.90530 A24 1.85165 0.00010 0.00000 0.00813 0.00782 1.85947 A25 1.98215 -0.00039 0.00000 -0.00114 -0.00320 1.97895 A26 1.92303 0.00039 0.00000 0.00468 0.00522 1.92825 A27 1.86826 0.00029 0.00000 0.01121 0.01191 1.88017 A28 1.92272 -0.00011 0.00000 -0.00609 -0.00556 1.91716 A29 1.90489 -0.00007 0.00000 -0.00175 -0.00106 1.90383 A30 1.85780 -0.00008 0.00000 -0.00691 -0.00727 1.85052 A31 1.90299 0.00006 0.00000 0.00016 -0.00031 1.90268 A32 2.35341 -0.00008 0.00000 -0.00110 -0.00108 2.35233 A33 2.02676 0.00003 0.00000 0.00114 0.00116 2.02792 A34 1.73909 0.00002 0.00000 -0.00976 -0.00927 1.72981 A35 1.88283 -0.00008 0.00000 -0.01321 -0.01406 1.86877 A36 1.56712 -0.00003 0.00000 0.00945 0.00972 1.57684 A37 1.86679 0.00002 0.00000 0.00001 -0.00032 1.86646 A38 2.10107 -0.00001 0.00000 -0.00150 -0.00150 2.09956 A39 2.19380 0.00004 0.00000 0.00754 0.00785 2.20165 A40 1.86732 0.00019 0.00000 0.01353 0.01275 1.88007 A41 1.74443 -0.00043 0.00000 -0.00041 -0.00013 1.74430 A42 1.55950 0.00016 0.00000 -0.01056 -0.01020 1.54929 A43 1.86744 0.00029 0.00000 0.00263 0.00253 1.86997 A44 2.20113 -0.00027 0.00000 -0.00286 -0.00267 2.19846 A45 2.10267 0.00000 0.00000 -0.00070 -0.00073 2.10194 A46 1.90375 -0.00027 0.00000 -0.00324 -0.00346 1.90029 A47 2.35475 0.00000 0.00000 0.00000 0.00008 2.35483 A48 2.02469 0.00027 0.00000 0.00321 0.00329 2.02798 A49 1.88375 -0.00009 0.00000 0.00094 0.00069 1.88443 D1 0.60347 -0.00014 0.00000 -0.01198 -0.01237 0.59109 D2 -2.71244 -0.00013 0.00000 -0.00134 -0.00164 -2.71408 D3 -2.95565 0.00004 0.00000 0.00495 0.00478 -2.95087 D4 0.01163 0.00005 0.00000 0.01559 0.01551 0.02714 D5 -1.20638 0.00022 0.00000 0.01187 0.01212 -1.19426 D6 1.76090 0.00024 0.00000 0.02251 0.02286 1.78375 D7 -0.61143 0.00010 0.00000 0.09123 0.09124 -0.52019 D8 -2.77784 0.00024 0.00000 0.09647 0.09689 -2.68094 D9 1.49214 -0.00003 0.00000 0.09605 0.09614 1.58828 D10 2.92762 0.00003 0.00000 0.07832 0.07801 3.00563 D11 0.76121 0.00017 0.00000 0.08356 0.08366 0.84487 D12 -1.25201 -0.00010 0.00000 0.08314 0.08292 -1.16909 D13 1.12011 0.00017 0.00000 0.08053 0.08002 1.20013 D14 -1.04630 0.00031 0.00000 0.08576 0.08568 -0.96062 D15 -3.05952 0.00004 0.00000 0.08534 0.08493 -2.97458 D16 2.97303 0.00003 0.00000 0.04082 0.04059 3.01363 D17 1.02787 0.00003 0.00000 0.04893 0.04888 1.07675 D18 -1.20139 0.00001 0.00000 0.04020 0.04001 -1.16138 D19 0.86945 -0.00004 0.00000 0.03035 0.03064 0.90009 D20 -1.07571 -0.00004 0.00000 0.03846 0.03893 -1.03679 D21 2.97822 -0.00006 0.00000 0.02973 0.03006 3.00828 D22 -1.19040 -0.00015 0.00000 0.03102 0.03098 -1.15942 D23 -3.13556 -0.00015 0.00000 0.03912 0.03927 -3.09630 D24 0.91837 -0.00016 0.00000 0.03039 0.03040 0.94877 D25 0.01240 -0.00016 0.00000 -0.03477 -0.03479 -0.02238 D26 2.98817 -0.00017 0.00000 -0.05002 -0.04987 2.93830 D27 -2.95545 -0.00021 0.00000 -0.04578 -0.04587 -3.00131 D28 0.02032 -0.00022 0.00000 -0.06103 -0.06095 -0.04063 D29 -0.59560 -0.00006 0.00000 0.00025 0.00066 -0.59494 D30 2.94023 -0.00003 0.00000 0.00548 0.00573 2.94595 D31 1.18808 0.00000 0.00000 0.01040 0.01024 1.19832 D32 2.71215 0.00002 0.00000 0.01653 0.01686 2.72902 D33 -0.03521 0.00004 0.00000 0.02176 0.02193 -0.01328 D34 -1.78736 0.00008 0.00000 0.02668 0.02644 -1.76091 D35 0.53639 -0.00011 0.00000 0.07827 0.07850 0.61489 D36 2.69842 -0.00003 0.00000 0.08231 0.08213 2.78055 D37 -1.57324 -0.00004 0.00000 0.08492 0.08502 -1.48822 D38 -2.98306 -0.00002 0.00000 0.07663 0.07701 -2.90605 D39 -0.82103 0.00007 0.00000 0.08066 0.08064 -0.74039 D40 1.19050 0.00006 0.00000 0.08327 0.08353 1.27403 D41 -1.18137 -0.00005 0.00000 0.06976 0.07032 -1.11106 D42 0.98066 0.00004 0.00000 0.07380 0.07394 1.05460 D43 2.99219 0.00003 0.00000 0.07641 0.07684 3.06902 D44 -1.04523 0.00019 0.00000 0.04996 0.05005 -0.99518 D45 -2.98849 -0.00001 0.00000 0.04309 0.04337 -2.94512 D46 1.18529 0.00000 0.00000 0.04592 0.04611 1.23140 D47 1.06472 0.00043 0.00000 0.04897 0.04859 1.11330 D48 -0.87854 0.00023 0.00000 0.04210 0.04190 -0.83664 D49 -2.98795 0.00024 0.00000 0.04493 0.04464 -2.94331 D50 3.12495 0.00005 0.00000 0.04145 0.04137 -3.11686 D51 1.18169 -0.00015 0.00000 0.03458 0.03469 1.21638 D52 -0.92772 -0.00014 0.00000 0.03742 0.03743 -0.89028 D53 0.05118 -0.00017 0.00000 -0.11653 -0.11632 -0.06514 D54 2.21776 -0.00004 0.00000 -0.11593 -0.11610 2.10166 D55 -2.03160 -0.00023 0.00000 -0.12878 -0.12861 -2.16021 D56 -2.11357 -0.00008 0.00000 -0.11700 -0.11660 -2.23017 D57 0.05301 0.00005 0.00000 -0.11640 -0.11638 -0.06337 D58 2.08684 -0.00015 0.00000 -0.12925 -0.12889 1.95795 D59 2.14476 -0.00023 0.00000 -0.12823 -0.12814 2.01661 D60 -1.97185 -0.00009 0.00000 -0.12762 -0.12792 -2.09977 D61 0.06198 -0.00029 0.00000 -0.14047 -0.14044 -0.07845 D62 -1.96805 0.00020 0.00000 0.06941 0.07001 -1.89804 D63 -0.01030 0.00012 0.00000 0.05113 0.05098 0.04067 D64 2.64891 0.00022 0.00000 0.06450 0.06448 2.71339 D65 1.16561 0.00025 0.00000 0.10350 0.10402 1.26963 D66 3.12336 0.00017 0.00000 0.08522 0.08498 -3.07484 D67 -0.50061 0.00027 0.00000 0.09859 0.09848 -0.40213 D68 0.00534 -0.00015 0.00000 -0.04523 -0.04504 -0.03970 D69 -3.12999 -0.00019 0.00000 -0.07214 -0.07193 3.08126 D70 0.01084 0.00024 0.00000 -0.05831 -0.05817 -0.04733 D71 1.86781 -0.00005 0.00000 -0.05217 -0.05199 1.81582 D72 -1.76980 0.00000 0.00000 -0.05397 -0.05372 -1.82351 D73 -1.84622 0.00024 0.00000 -0.04184 -0.04188 -1.88810 D74 0.01076 -0.00005 0.00000 -0.03570 -0.03571 -0.02495 D75 2.65633 0.00001 0.00000 -0.03750 -0.03743 2.61890 D76 1.81062 0.00016 0.00000 -0.05273 -0.05287 1.75776 D77 -2.61558 -0.00013 0.00000 -0.04659 -0.04669 -2.66227 D78 0.02999 -0.00008 0.00000 -0.04839 -0.04842 -0.01843 D79 1.93528 0.00008 0.00000 0.02465 0.02401 1.95929 D80 -1.20336 -0.00005 0.00000 0.03731 0.03678 -1.16658 D81 -0.00788 -0.00004 0.00000 0.00925 0.00936 0.00148 D82 3.13666 -0.00017 0.00000 0.02191 0.02213 -3.12440 D83 -2.68708 0.00000 0.00000 0.01175 0.01171 -2.67537 D84 0.45746 -0.00012 0.00000 0.02440 0.02448 0.48194 D85 0.00139 0.00012 0.00000 0.02288 0.02269 0.02408 D86 3.14067 0.00022 0.00000 0.01290 0.01261 -3.12991 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.228937 0.001800 NO RMS Displacement 0.060923 0.001200 NO Predicted change in Energy=-3.801224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.318303 -0.822382 0.982959 2 6 0 -3.057368 -0.870697 0.389308 3 6 0 -2.439860 0.335792 0.060425 4 6 0 -3.130276 1.520191 0.319095 5 6 0 -4.608840 1.554482 0.188288 6 6 0 -5.285184 0.258324 0.606952 7 1 0 -2.499382 -1.816069 0.325264 8 1 0 -4.760197 -1.734661 1.420052 9 1 0 -2.623079 2.495466 0.251287 10 1 0 -5.028505 2.416862 0.772238 11 1 0 -4.839050 1.758443 -0.894598 12 1 0 -6.001566 0.456793 1.451313 13 1 0 -5.911281 -0.123885 -0.249098 14 1 0 -1.379239 0.352125 -0.228329 15 6 0 -4.818852 0.321444 3.506506 16 6 0 -3.535321 0.032723 2.813738 17 6 0 -2.962083 1.274006 2.478047 18 6 0 -3.906151 2.329507 2.931061 19 8 0 -5.024435 1.714741 3.529961 20 1 0 -2.992803 -0.892429 3.021642 21 1 0 -1.894072 1.485702 2.395284 22 8 0 -3.922829 3.551042 2.883565 23 8 0 -5.674429 -0.358833 4.050863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394529 0.000000 3 C 2.391858 1.394667 0.000000 4 C 2.709202 2.393030 1.395130 0.000000 5 C 2.522974 2.885996 2.491190 1.484735 0.000000 6 C 1.498055 2.507035 2.898373 2.513722 1.520772 7 H 2.174500 1.099626 2.168914 3.395394 3.978592 8 H 1.103890 2.169906 3.394013 3.803000 3.515482 9 H 3.797005 3.396868 2.175819 1.101366 2.198332 10 H 3.322874 3.852280 3.396853 2.147703 1.122860 11 H 3.233737 3.425666 2.948240 2.109436 1.125717 12 H 2.165414 3.399763 3.825567 3.264512 2.177117 13 H 2.131535 3.018296 3.515377 3.280216 2.169004 14 H 3.388920 2.166307 1.099346 2.174899 3.471247 15 C 2.815525 3.773718 4.187516 3.801036 3.546133 16 C 2.167030 2.631058 2.978694 2.932553 3.218879 17 C 2.910235 2.995274 2.645347 2.179443 2.834338 18 C 3.728187 4.173996 3.790179 2.842418 2.935514 19 O 3.663719 4.518578 4.540838 3.733009 3.371229 20 H 2.432711 2.633215 3.253164 3.625382 4.077602 21 H 3.633016 3.306027 2.659275 2.416599 3.499361 22 O 4.784929 5.149963 4.528483 3.365859 3.423651 23 O 3.386147 4.529680 5.183487 4.891783 4.440241 6 7 8 9 10 6 C 0.000000 7 H 3.484703 0.000000 8 H 2.215566 2.513259 0.000000 9 H 3.495440 4.313944 4.881317 0.000000 10 H 2.180020 4.951157 4.210320 2.462446 0.000000 11 H 2.168881 4.442887 4.191133 2.601304 1.802151 12 H 1.124961 4.324255 2.518818 4.124369 2.291257 13 H 1.127344 3.851550 2.589528 4.233634 2.877119 14 H 3.995360 2.502449 4.301478 2.524100 4.310617 15 C 2.937492 4.479867 2.929897 4.488234 3.451225 16 C 2.825389 3.268593 2.562485 3.669256 3.475836 17 C 3.151096 3.794356 3.661236 2.562293 2.913075 18 C 3.404851 5.094603 4.419276 2.975736 2.434713 19 O 3.276144 5.395609 4.052149 4.138327 2.845704 20 H 3.522779 2.892582 2.529452 4.391969 4.489466 21 H 4.025447 3.943739 4.420010 2.479475 3.650480 22 O 4.228590 6.113673 5.548128 3.119692 2.639430 23 O 3.520357 5.107304 3.106428 5.647525 4.344086 11 12 13 14 15 11 H 0.000000 12 H 2.923873 0.000000 13 H 2.260422 1.799094 0.000000 14 H 3.793671 4.919152 4.557019 0.000000 15 C 4.629804 2.375068 3.936531 5.077487 0.000000 16 C 4.292968 2.849280 3.879520 3.742309 1.486856 17 C 3.890041 3.310661 4.253139 3.267986 2.326520 18 C 3.978955 3.176078 4.489220 4.503007 2.279578 19 O 4.428657 2.618777 4.295152 5.410076 1.408577 20 H 5.076680 3.652257 4.450383 3.835989 2.245670 21 H 4.423867 4.338345 5.071636 2.904031 3.338360 22 O 4.281050 3.993354 5.222319 5.136809 3.408991 23 O 5.444107 2.744070 4.312884 6.104556 1.221111 16 17 18 19 20 16 C 0.000000 17 C 1.407862 0.000000 18 C 2.329484 1.486798 0.000000 19 O 2.357885 2.356707 1.409673 0.000000 20 H 1.092453 2.233804 3.350116 3.344136 0.000000 21 H 2.231580 1.091930 2.246669 3.337532 2.693518 22 O 3.540284 2.504470 1.222572 2.236821 4.541855 23 O 2.501915 3.535072 3.407042 2.234622 2.921496 21 22 23 21 H 0.000000 22 O 2.935967 0.000000 23 O 4.520437 4.440474 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294893 -1.389508 0.216319 2 6 0 -2.271340 -0.835016 -0.610604 3 6 0 -2.341752 0.554823 -0.702727 4 6 0 -1.449579 1.310653 0.058282 5 6 0 -1.027016 0.824523 1.396025 6 6 0 -0.890343 -0.687949 1.476606 7 1 0 -2.862860 -1.467491 -1.288289 8 1 0 -1.087736 -2.473157 0.179377 9 1 0 -1.338240 2.392981 -0.112533 10 1 0 -0.065021 1.317388 1.700105 11 1 0 -1.808004 1.164753 2.131918 12 1 0 0.163773 -0.961670 1.758483 13 1 0 -1.545266 -1.073325 2.309351 14 1 0 -2.960733 1.025706 -1.479705 15 6 0 1.472245 -1.104760 -0.218477 16 6 0 0.316036 -0.736721 -1.077820 17 6 0 0.267877 0.669670 -1.120470 18 6 0 1.371538 1.172209 -0.260264 19 8 0 2.064463 0.071041 0.282381 20 1 0 -0.027821 -1.417259 -1.860178 21 1 0 -0.105762 1.273636 -1.949885 22 8 0 1.774064 2.278648 0.069052 23 8 0 2.001601 -2.155827 0.107333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209920 0.8816105 0.6758540 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6987852724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999231 0.025980 -0.001725 -0.029313 Ang= 4.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500658531731E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004318368 0.002154648 -0.001491933 2 6 -0.002928789 -0.001585303 0.000279368 3 6 0.000920318 0.004154920 0.000637114 4 6 0.004167703 -0.001481777 0.000126535 5 6 -0.002000614 -0.000582780 -0.000626131 6 6 0.002306935 -0.004711038 0.000485550 7 1 -0.000131640 -0.000055454 0.000570342 8 1 -0.000112669 0.001405736 -0.000383954 9 1 0.001013871 0.000190072 -0.000332378 10 1 -0.000792169 0.000459656 0.000349005 11 1 -0.000706829 0.000398135 -0.000503931 12 1 0.000529803 -0.000889686 -0.000526794 13 1 0.001185050 -0.000346864 0.000823454 14 1 -0.000031773 0.000470537 -0.000846946 15 6 -0.001205642 -0.001419817 0.002350618 16 6 0.000343888 -0.001045194 0.000605476 17 6 0.002480184 0.000832495 -0.000410836 18 6 -0.001183034 0.003893821 -0.001502783 19 8 -0.000699965 0.001813522 0.001190376 20 1 0.000209928 -0.000117307 -0.000159073 21 1 0.000534175 0.000110940 -0.000219111 22 8 0.000129580 -0.004432609 0.000988907 23 8 0.000290057 0.000783347 -0.001402875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004711038 RMS 0.001626897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006172743 RMS 0.000916004 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10649 0.00132 0.00433 0.00813 0.01051 Eigenvalues --- 0.01221 0.01592 0.01910 0.02034 0.02745 Eigenvalues --- 0.02789 0.03378 0.03478 0.03637 0.04011 Eigenvalues --- 0.04461 0.04837 0.05029 0.05213 0.06653 Eigenvalues --- 0.07091 0.07496 0.07647 0.07861 0.08687 Eigenvalues --- 0.09020 0.09124 0.09786 0.10337 0.10652 Eigenvalues --- 0.11962 0.13540 0.14174 0.14828 0.15751 Eigenvalues --- 0.16120 0.20435 0.22632 0.24538 0.25012 Eigenvalues --- 0.25989 0.28010 0.29305 0.31171 0.34443 Eigenvalues --- 0.35586 0.37068 0.37207 0.37231 0.37234 Eigenvalues --- 0.37247 0.37251 0.37261 0.37324 0.37397 Eigenvalues --- 0.37503 0.37740 0.43610 0.44723 0.53569 Eigenvalues --- 0.59784 0.80467 1.009271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 D75 R7 R20 1 0.60159 0.56545 0.16298 -0.15948 -0.14258 R1 D83 D32 R5 D2 1 -0.13487 -0.12929 0.12428 0.11943 -0.10512 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14574 -0.13487 0.00137 -0.10649 2 R2 -0.05077 -0.03614 0.00045 0.00132 3 R3 -0.00037 -0.00310 0.00052 0.00433 4 R4 -0.39979 0.56545 -0.00053 0.00813 5 R5 -0.08729 0.11943 0.00045 0.01051 6 R6 -0.00032 -0.00153 -0.00037 0.01221 7 R7 0.05817 -0.15948 -0.00025 0.01592 8 R8 -0.00032 -0.00126 -0.00040 0.01910 9 R9 0.05189 -0.02944 -0.00045 0.02034 10 R10 -0.00034 -0.00301 -0.00019 0.02745 11 R11 -0.43498 0.60159 -0.00028 0.02789 12 R12 0.00786 -0.01518 0.00011 0.03378 13 R13 -0.00057 -0.00086 0.00001 0.03478 14 R14 -0.00060 0.00194 0.00002 0.03637 15 R15 -0.00060 0.00374 -0.00027 0.04011 16 R16 -0.00062 0.00349 -0.00052 0.04461 17 R17 0.00632 -0.01215 0.00023 0.04837 18 R18 0.01904 -0.01326 0.00025 0.05029 19 R19 0.00040 -0.00057 0.00032 0.05213 20 R20 0.10508 -0.14258 0.00074 0.06653 21 R21 -0.00024 -0.00571 0.00016 0.07091 22 R22 -0.01506 -0.00604 0.00084 0.07496 23 R23 -0.00024 -0.01256 0.00039 0.07647 24 R24 0.00054 -0.00900 0.00012 0.07861 25 R25 0.00039 -0.00013 -0.00111 0.08687 26 A1 -0.00626 0.02854 0.00012 0.09020 27 A2 -0.02350 -0.01048 -0.00004 0.09124 28 A3 0.00970 -0.03749 0.00095 0.09786 29 A4 0.03065 0.01710 -0.00018 0.10337 30 A5 -0.01741 -0.01868 -0.00061 0.10652 31 A6 0.00345 -0.03491 -0.00037 0.11962 32 A7 0.03932 0.01314 0.00069 0.13540 33 A8 -0.02161 0.00390 0.00106 0.14174 34 A9 -0.01776 -0.01907 -0.00048 0.14828 35 A10 -0.04165 0.00162 -0.00029 0.15751 36 A11 0.01806 -0.02717 -0.00095 0.16120 37 A12 0.02281 0.02073 -0.00082 0.20435 38 A13 0.00512 0.03049 -0.00225 0.22632 39 A14 0.02298 0.01766 -0.00121 0.24538 40 A15 -0.02105 -0.02666 -0.00032 0.25012 41 A16 -0.02664 -0.00922 0.00011 0.25989 42 A17 -0.00307 -0.03451 0.00053 0.28010 43 A18 0.02242 -0.03921 -0.00656 0.29305 44 A19 0.03739 0.02130 0.00226 0.31171 45 A20 -0.01749 -0.00631 0.00374 0.34443 46 A21 -0.00492 -0.01051 -0.00090 0.35586 47 A22 -0.01131 0.00370 0.00098 0.37068 48 A23 -0.01067 -0.01363 -0.00006 0.37207 49 A24 0.00541 0.00386 -0.00020 0.37231 50 A25 -0.03868 0.00051 -0.00030 0.37234 51 A26 0.01472 0.01190 0.00015 0.37247 52 A27 0.00828 -0.00774 0.00012 0.37251 53 A28 0.00960 0.00764 -0.00012 0.37261 54 A29 0.01292 -0.00844 0.00218 0.37324 55 A30 -0.00464 -0.00492 -0.00026 0.37397 56 A31 0.01190 -0.00198 -0.00138 0.37503 57 A32 -0.00743 0.00072 -0.00034 0.37740 58 A33 -0.00433 0.00087 -0.00296 0.43610 59 A34 0.06028 -0.05559 -0.00062 0.44723 60 A35 0.02764 -0.01698 -0.00434 0.53569 61 A36 -0.05727 -0.02144 0.00158 0.59784 62 A37 -0.03877 0.01990 0.00226 0.80467 63 A38 0.00989 0.00794 -0.00301 1.00927 64 A39 0.01948 0.01808 0.000001000.00000 65 A40 0.01332 -0.03295 0.000001000.00000 66 A41 -0.04486 -0.00900 0.000001000.00000 67 A42 0.04729 -0.08587 0.000001000.00000 68 A43 0.01864 0.01323 0.000001000.00000 69 A44 -0.02806 0.03404 0.000001000.00000 70 A45 -0.00262 0.02028 0.000001000.00000 71 A46 -0.00979 -0.00231 0.000001000.00000 72 A47 0.00391 0.01333 0.000001000.00000 73 A48 0.00567 -0.01150 0.000001000.00000 74 A49 0.02168 -0.02668 0.000001000.00000 75 D1 0.08215 -0.08934 0.000001000.00000 76 D2 0.08021 -0.10512 0.000001000.00000 77 D3 0.09158 0.01501 0.000001000.00000 78 D4 0.08965 -0.00077 0.000001000.00000 79 D5 0.09773 -0.04983 0.000001000.00000 80 D6 0.09580 -0.06561 0.000001000.00000 81 D7 0.00104 0.08860 0.000001000.00000 82 D8 0.00565 0.06900 0.000001000.00000 83 D9 -0.00132 0.07293 0.000001000.00000 84 D10 0.00357 -0.00527 0.000001000.00000 85 D11 0.00817 -0.02487 0.000001000.00000 86 D12 0.00121 -0.02094 0.000001000.00000 87 D13 0.00030 0.04001 0.000001000.00000 88 D14 0.00490 0.02041 0.000001000.00000 89 D15 -0.00206 0.02434 0.000001000.00000 90 D16 -0.11605 0.02324 0.000001000.00000 91 D17 -0.10551 0.02827 0.000001000.00000 92 D18 -0.11070 0.02154 0.000001000.00000 93 D19 -0.10909 0.00503 0.000001000.00000 94 D20 -0.09855 0.01006 0.000001000.00000 95 D21 -0.10374 0.00333 0.000001000.00000 96 D22 -0.13770 0.00074 0.000001000.00000 97 D23 -0.12715 0.00576 0.000001000.00000 98 D24 -0.13234 -0.00097 0.000001000.00000 99 D25 -0.09492 -0.00045 0.000001000.00000 100 D26 -0.09743 -0.02782 0.000001000.00000 101 D27 -0.09259 0.01302 0.000001000.00000 102 D28 -0.09509 -0.01435 0.000001000.00000 103 D29 0.07684 0.09150 0.000001000.00000 104 D30 0.07863 -0.01885 0.000001000.00000 105 D31 0.06162 0.04084 0.000001000.00000 106 D32 0.07995 0.12428 0.000001000.00000 107 D33 0.08174 0.01394 0.000001000.00000 108 D34 0.06473 0.07363 0.000001000.00000 109 D35 0.00811 -0.08078 0.000001000.00000 110 D36 0.00725 -0.06509 0.000001000.00000 111 D37 0.00196 -0.06956 0.000001000.00000 112 D38 0.01698 0.02944 0.000001000.00000 113 D39 0.01612 0.04512 0.000001000.00000 114 D40 0.01084 0.04065 0.000001000.00000 115 D41 0.03349 -0.03637 0.000001000.00000 116 D42 0.03263 -0.02069 0.000001000.00000 117 D43 0.02734 -0.02515 0.000001000.00000 118 D44 -0.10294 0.00685 0.000001000.00000 119 D45 -0.10901 0.00648 0.000001000.00000 120 D46 -0.11183 0.00295 0.000001000.00000 121 D47 -0.10293 0.02663 0.000001000.00000 122 D48 -0.10901 0.02626 0.000001000.00000 123 D49 -0.11183 0.02273 0.000001000.00000 124 D50 -0.12559 -0.00101 0.000001000.00000 125 D51 -0.13166 -0.00138 0.000001000.00000 126 D52 -0.13448 -0.00491 0.000001000.00000 127 D53 -0.01802 -0.00213 0.000001000.00000 128 D54 -0.01957 0.01970 0.000001000.00000 129 D55 -0.01244 0.01326 0.000001000.00000 130 D56 -0.01384 -0.01240 0.000001000.00000 131 D57 -0.01538 0.00944 0.000001000.00000 132 D58 -0.00825 0.00300 0.000001000.00000 133 D59 -0.00764 -0.01119 0.000001000.00000 134 D60 -0.00919 0.01064 0.000001000.00000 135 D61 -0.00205 0.00420 0.000001000.00000 136 D62 -0.09073 -0.00887 0.000001000.00000 137 D63 -0.04856 -0.04312 0.000001000.00000 138 D64 -0.06177 0.04820 0.000001000.00000 139 D65 -0.09807 0.01128 0.000001000.00000 140 D66 -0.05590 -0.02297 0.000001000.00000 141 D67 -0.06912 0.06836 0.000001000.00000 142 D68 0.11307 0.04964 0.000001000.00000 143 D69 0.11878 0.03371 0.000001000.00000 144 D70 0.06633 -0.02219 0.000001000.00000 145 D71 0.02915 -0.04050 0.000001000.00000 146 D72 0.00633 0.10191 0.000001000.00000 147 D73 0.00333 0.03889 0.000001000.00000 148 D74 -0.03385 0.02058 0.000001000.00000 149 D75 -0.05667 0.16298 0.000001000.00000 150 D76 0.02239 -0.05587 0.000001000.00000 151 D77 -0.01479 -0.07418 0.000001000.00000 152 D78 -0.03761 0.06822 0.000001000.00000 153 D79 0.10759 -0.02696 0.000001000.00000 154 D80 0.12529 0.01349 0.000001000.00000 155 D81 0.10531 0.00851 0.000001000.00000 156 D82 0.12301 0.04897 0.000001000.00000 157 D83 0.13580 -0.12929 0.000001000.00000 158 D84 0.15350 -0.08884 0.000001000.00000 159 D85 -0.13500 -0.03601 0.000001000.00000 160 D86 -0.14895 -0.06770 0.000001000.00000 RFO step: Lambda0=1.770166307D-05 Lambda=-6.60381494D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02703573 RMS(Int)= 0.00035860 Iteration 2 RMS(Cart)= 0.00046374 RMS(Int)= 0.00007135 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63528 -0.00090 0.00000 -0.00048 -0.00049 2.63479 R2 2.83091 -0.00617 0.00000 -0.01716 -0.01719 2.81372 R3 2.08605 -0.00127 0.00000 -0.00306 -0.00306 2.08299 R4 4.09509 0.00120 0.00000 -0.00267 -0.00266 4.09243 R5 2.63554 0.00316 0.00000 0.00523 0.00525 2.64079 R6 2.07799 -0.00005 0.00000 -0.00033 -0.00033 2.07766 R7 2.63641 -0.00266 0.00000 -0.00296 -0.00293 2.63348 R8 2.07746 0.00020 0.00000 0.00038 0.00038 2.07784 R9 2.80574 0.00367 0.00000 0.01049 0.01051 2.81625 R10 2.08128 0.00066 0.00000 0.00170 0.00170 2.08298 R11 4.11855 0.00058 0.00000 -0.00326 -0.00327 4.11528 R12 2.87384 0.00126 0.00000 0.00303 0.00301 2.87685 R13 2.12190 0.00083 0.00000 0.00253 0.00253 2.12442 R14 2.12730 0.00070 0.00000 0.00137 0.00137 2.12867 R15 2.12587 -0.00089 0.00000 -0.00205 -0.00205 2.12381 R16 2.13037 -0.00117 0.00000 -0.00248 -0.00248 2.12789 R17 2.80975 0.00178 0.00000 0.00445 0.00444 2.81419 R18 2.66183 0.00115 0.00000 0.00152 0.00153 2.66335 R19 2.30757 -0.00127 0.00000 -0.00124 -0.00124 2.30633 R20 2.66047 0.00182 0.00000 0.00439 0.00437 2.66484 R21 2.06444 0.00017 0.00000 0.00061 0.00061 2.06504 R22 2.80964 0.00112 0.00000 0.00252 0.00252 2.81216 R23 2.06345 0.00056 0.00000 0.00126 0.00126 2.06471 R24 2.66390 0.00033 0.00000 0.00039 0.00041 2.66431 R25 2.31033 -0.00447 0.00000 -0.00468 -0.00468 2.30565 A1 2.09640 0.00003 0.00000 -0.00587 -0.00597 2.09043 A2 2.09657 0.00046 0.00000 0.00601 0.00601 2.10258 A3 1.61743 -0.00080 0.00000 -0.00034 -0.00029 1.61714 A4 2.02328 -0.00060 0.00000 -0.00311 -0.00303 2.02025 A5 1.73208 0.00117 0.00000 0.01192 0.01182 1.74391 A6 1.70744 -0.00003 0.00000 -0.00365 -0.00359 1.70386 A7 2.06095 0.00071 0.00000 0.00108 0.00098 2.06193 A8 2.10994 -0.00067 0.00000 -0.00270 -0.00265 2.10729 A9 2.10054 -0.00005 0.00000 0.00079 0.00083 2.10138 A10 2.06187 -0.00064 0.00000 -0.00012 -0.00020 2.06167 A11 2.09666 0.00090 0.00000 0.00441 0.00442 2.10108 A12 2.11009 -0.00022 0.00000 -0.00221 -0.00221 2.10788 A13 2.08989 -0.00091 0.00000 -0.00070 -0.00076 2.08912 A14 2.10883 -0.00020 0.00000 -0.00545 -0.00544 2.10339 A15 1.62040 0.00010 0.00000 -0.00235 -0.00233 1.61807 A16 2.01831 0.00104 0.00000 0.00569 0.00574 2.02405 A17 1.73831 0.00013 0.00000 -0.00136 -0.00145 1.73686 A18 1.69660 -0.00007 0.00000 0.00465 0.00471 1.70131 A19 1.98117 -0.00075 0.00000 0.00009 -0.00025 1.98092 A20 1.92209 0.00067 0.00000 0.00269 0.00284 1.92493 A21 1.86772 0.00042 0.00000 0.00444 0.00450 1.87223 A22 1.92324 -0.00012 0.00000 -0.00187 -0.00185 1.92140 A23 1.90530 0.00012 0.00000 -0.00126 -0.00109 1.90420 A24 1.85947 -0.00030 0.00000 -0.00425 -0.00431 1.85516 A25 1.97895 0.00130 0.00000 0.00356 0.00317 1.98211 A26 1.92825 -0.00087 0.00000 -0.00441 -0.00433 1.92392 A27 1.88017 -0.00089 0.00000 -0.00753 -0.00738 1.87279 A28 1.91716 -0.00004 0.00000 0.00326 0.00337 1.92053 A29 1.90383 0.00014 0.00000 0.00145 0.00158 1.90541 A30 1.85052 0.00030 0.00000 0.00355 0.00346 1.85399 A31 1.90268 0.00012 0.00000 0.00081 0.00069 1.90338 A32 2.35233 0.00016 0.00000 0.00072 0.00068 2.35301 A33 2.02792 -0.00028 0.00000 -0.00107 -0.00112 2.02680 A34 1.72981 0.00010 0.00000 0.00290 0.00300 1.73281 A35 1.86877 0.00000 0.00000 0.00606 0.00590 1.87467 A36 1.57684 -0.00007 0.00000 -0.00555 -0.00551 1.57133 A37 1.86646 -0.00001 0.00000 0.00073 0.00067 1.86713 A38 2.09956 0.00004 0.00000 0.00176 0.00175 2.10132 A39 2.20165 -0.00002 0.00000 -0.00374 -0.00367 2.19798 A40 1.88007 -0.00019 0.00000 -0.00443 -0.00457 1.87551 A41 1.74430 0.00072 0.00000 0.00162 0.00165 1.74595 A42 1.54929 -0.00031 0.00000 0.00571 0.00578 1.55507 A43 1.86997 -0.00078 0.00000 -0.00313 -0.00314 1.86683 A44 2.19846 0.00057 0.00000 0.00185 0.00187 2.20034 A45 2.10194 0.00017 0.00000 -0.00028 -0.00029 2.10165 A46 1.90029 0.00111 0.00000 0.00402 0.00397 1.90426 A47 2.35483 -0.00018 0.00000 -0.00061 -0.00061 2.35421 A48 2.02798 -0.00092 0.00000 -0.00326 -0.00326 2.02471 A49 1.88443 -0.00042 0.00000 -0.00142 -0.00145 1.88298 D1 0.59109 0.00055 0.00000 0.01055 0.01047 0.60156 D2 -2.71408 0.00049 0.00000 0.00490 0.00485 -2.70923 D3 -2.95087 0.00010 0.00000 0.00137 0.00132 -2.94955 D4 0.02714 0.00005 0.00000 -0.00428 -0.00430 0.02284 D5 -1.19426 -0.00034 0.00000 -0.00215 -0.00211 -1.19637 D6 1.78375 -0.00039 0.00000 -0.00780 -0.00773 1.77603 D7 -0.52019 -0.00023 0.00000 -0.04093 -0.04093 -0.56112 D8 -2.68094 -0.00046 0.00000 -0.04446 -0.04437 -2.72531 D9 1.58828 0.00015 0.00000 -0.04209 -0.04208 1.54621 D10 3.00563 -0.00002 0.00000 -0.03418 -0.03425 2.97138 D11 0.84487 -0.00026 0.00000 -0.03771 -0.03769 0.80718 D12 -1.16909 0.00035 0.00000 -0.03534 -0.03539 -1.20448 D13 1.20013 -0.00045 0.00000 -0.03553 -0.03562 1.16451 D14 -0.96062 -0.00068 0.00000 -0.03906 -0.03905 -0.99968 D15 -2.97458 -0.00008 0.00000 -0.03669 -0.03676 -3.01135 D16 3.01363 -0.00015 0.00000 -0.01710 -0.01713 2.99650 D17 1.07675 -0.00017 0.00000 -0.02078 -0.02077 1.05598 D18 -1.16138 -0.00011 0.00000 -0.01607 -0.01609 -1.17747 D19 0.90009 -0.00018 0.00000 -0.01283 -0.01278 0.88731 D20 -1.03679 -0.00021 0.00000 -0.01652 -0.01642 -1.05320 D21 3.00828 -0.00015 0.00000 -0.01181 -0.01174 2.99653 D22 -1.15942 0.00017 0.00000 -0.01154 -0.01155 -1.17097 D23 -3.09630 0.00014 0.00000 -0.01522 -0.01519 -3.11148 D24 0.94877 0.00020 0.00000 -0.01051 -0.01051 0.93825 D25 -0.02238 0.00025 0.00000 0.01108 0.01107 -0.01131 D26 2.93830 0.00047 0.00000 0.02362 0.02368 2.96198 D27 -3.00131 0.00036 0.00000 0.01704 0.01701 -2.98430 D28 -0.04063 0.00058 0.00000 0.02958 0.02962 -0.01101 D29 -0.59494 0.00022 0.00000 0.00200 0.00210 -0.59284 D30 2.94595 0.00021 0.00000 0.00206 0.00213 2.94808 D31 1.19832 0.00026 0.00000 -0.00111 -0.00112 1.19720 D32 2.72902 -0.00013 0.00000 -0.01136 -0.01128 2.71774 D33 -0.01328 -0.00014 0.00000 -0.01130 -0.01125 -0.02452 D34 -1.76091 -0.00009 0.00000 -0.01447 -0.01450 -1.77541 D35 0.61489 0.00010 0.00000 -0.03313 -0.03304 0.58185 D36 2.78055 -0.00009 0.00000 -0.03346 -0.03347 2.74708 D37 -1.48822 0.00013 0.00000 -0.03466 -0.03461 -1.52283 D38 -2.90605 -0.00013 0.00000 -0.03557 -0.03547 -2.94152 D39 -0.74039 -0.00033 0.00000 -0.03590 -0.03589 -0.77629 D40 1.27403 -0.00010 0.00000 -0.03710 -0.03704 1.23699 D41 -1.11106 0.00015 0.00000 -0.02936 -0.02922 -1.14027 D42 1.05460 -0.00004 0.00000 -0.02968 -0.02964 1.02496 D43 3.06902 0.00018 0.00000 -0.03088 -0.03079 3.03823 D44 -0.99518 -0.00042 0.00000 -0.02122 -0.02121 -1.01639 D45 -2.94512 0.00021 0.00000 -0.01707 -0.01701 -2.96213 D46 1.23140 0.00003 0.00000 -0.01800 -0.01798 1.21342 D47 1.11330 -0.00131 0.00000 -0.02268 -0.02274 1.09056 D48 -0.83664 -0.00069 0.00000 -0.01853 -0.01855 -0.85519 D49 -2.94331 -0.00086 0.00000 -0.01947 -0.01951 -2.96282 D50 -3.11686 -0.00022 0.00000 -0.01589 -0.01590 -3.13276 D51 1.21638 0.00040 0.00000 -0.01173 -0.01170 1.20468 D52 -0.89028 0.00023 0.00000 -0.01267 -0.01266 -0.90295 D53 -0.06514 0.00017 0.00000 0.04895 0.04902 -0.01612 D54 2.10166 -0.00006 0.00000 0.04827 0.04825 2.14991 D55 -2.16021 0.00035 0.00000 0.05518 0.05522 -2.10499 D56 -2.23017 -0.00007 0.00000 0.04680 0.04690 -2.18327 D57 -0.06337 -0.00030 0.00000 0.04612 0.04613 -0.01724 D58 1.95795 0.00012 0.00000 0.05303 0.05310 2.01105 D59 2.01661 0.00029 0.00000 0.05376 0.05380 2.07041 D60 -2.09977 0.00007 0.00000 0.05308 0.05303 -2.04674 D61 -0.07845 0.00048 0.00000 0.05999 0.06000 -0.01845 D62 -1.89804 -0.00015 0.00000 -0.03109 -0.03100 -1.92904 D63 0.04067 -0.00012 0.00000 -0.02319 -0.02323 0.01744 D64 2.71339 -0.00013 0.00000 -0.02669 -0.02670 2.68670 D65 1.26963 -0.00044 0.00000 -0.05450 -0.05442 1.21521 D66 -3.07484 -0.00041 0.00000 -0.04659 -0.04664 -3.12149 D67 -0.40213 -0.00042 0.00000 -0.05009 -0.05011 -0.45224 D68 -0.03970 0.00027 0.00000 0.02041 0.02043 -0.01927 D69 3.08126 0.00050 0.00000 0.03894 0.03895 3.12022 D70 -0.04733 -0.00034 0.00000 0.02374 0.02378 -0.02354 D71 1.81582 0.00005 0.00000 0.02239 0.02242 1.83825 D72 -1.82351 -0.00005 0.00000 0.01887 0.01893 -1.80459 D73 -1.88810 -0.00045 0.00000 0.01777 0.01776 -1.87034 D74 -0.02495 -0.00005 0.00000 0.01641 0.01640 -0.00855 D75 2.61890 -0.00015 0.00000 0.01290 0.01291 2.63181 D76 1.75776 -0.00045 0.00000 0.01950 0.01949 1.77725 D77 -2.66227 -0.00006 0.00000 0.01815 0.01813 -2.64415 D78 -0.01843 -0.00016 0.00000 0.01464 0.01463 -0.00379 D79 1.95929 0.00005 0.00000 -0.00966 -0.00977 1.94952 D80 -1.16658 -0.00047 0.00000 -0.02278 -0.02287 -1.18945 D81 0.00148 0.00022 0.00000 -0.00449 -0.00447 -0.00299 D82 -3.12440 -0.00031 0.00000 -0.01760 -0.01756 3.14123 D83 -2.67537 0.00016 0.00000 -0.00200 -0.00201 -2.67739 D84 0.48194 -0.00037 0.00000 -0.01512 -0.01511 0.46683 D85 0.02408 -0.00030 0.00000 -0.01012 -0.01015 0.01393 D86 -3.12991 0.00012 0.00000 0.00025 0.00019 -3.12973 Item Value Threshold Converged? Maximum Force 0.006173 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.103617 0.001800 NO RMS Displacement 0.027054 0.001200 NO Predicted change in Energy=-3.454341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.316500 -0.827956 0.986608 2 6 0 -3.054937 -0.869291 0.394370 3 6 0 -2.444730 0.342069 0.058052 4 6 0 -3.137814 1.522094 0.321183 5 6 0 -4.623368 1.547391 0.205132 6 6 0 -5.284825 0.231538 0.590616 7 1 0 -2.489222 -1.810584 0.342157 8 1 0 -4.755545 -1.736296 1.430632 9 1 0 -2.630979 2.497903 0.244346 10 1 0 -5.048142 2.387608 0.819477 11 1 0 -4.871001 1.783997 -0.867978 12 1 0 -6.031791 0.402355 1.412782 13 1 0 -5.868914 -0.160292 -0.288737 14 1 0 -1.390084 0.366276 -0.252009 15 6 0 -4.827636 0.346095 3.498271 16 6 0 -3.541368 0.039051 2.813458 17 6 0 -2.949290 1.273745 2.476460 18 6 0 -3.875709 2.341024 2.942498 19 8 0 -5.002590 1.743846 3.543591 20 1 0 -3.008287 -0.890212 3.028978 21 1 0 -1.878238 1.470745 2.388118 22 8 0 -3.867997 3.560761 2.913882 23 8 0 -5.714138 -0.323181 4.003936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394272 0.000000 3 C 2.394723 1.397446 0.000000 4 C 2.711978 2.393939 1.393579 0.000000 5 C 2.519354 2.887237 2.494172 1.490295 0.000000 6 C 1.488956 2.494541 2.891709 2.519482 1.522364 7 H 2.172515 1.099451 2.171776 3.395270 3.981124 8 H 1.102270 2.172004 3.397563 3.803292 3.507409 9 H 3.801746 3.397093 2.171869 1.102266 2.207856 10 H 3.301982 3.842001 3.397315 2.155635 1.124197 11 H 3.251040 3.454207 2.970434 2.118168 1.126441 12 H 2.153488 3.393509 3.834832 3.289454 2.180179 13 H 2.117136 2.981237 3.478169 3.265169 2.170592 14 H 3.394742 2.171674 1.099546 2.172331 3.472482 15 C 2.819239 3.775424 4.184898 3.785811 3.511354 16 C 2.165621 2.629389 2.981056 2.928089 3.201434 17 C 2.916517 2.989794 2.640322 2.177714 2.834847 18 C 3.749965 4.180042 3.789928 2.843665 2.946527 19 O 3.690941 4.532045 4.544954 3.729675 3.365667 20 H 2.426226 2.635104 3.265351 3.628795 4.065034 21 H 3.632269 3.291720 2.650289 2.421031 3.508140 22 O 4.814185 5.160850 4.532266 3.378079 3.458551 23 O 3.363400 4.516475 5.167357 4.858513 4.372611 6 7 8 9 10 6 C 0.000000 7 H 3.470935 0.000000 8 H 2.204117 2.515256 0.000000 9 H 3.507024 4.311929 4.883594 0.000000 10 H 2.181063 4.939709 4.179199 2.487090 0.000000 11 H 2.169995 4.478651 4.205877 2.600889 1.800897 12 H 1.123874 4.311975 2.490572 4.161981 2.293646 13 H 1.126033 3.813634 2.584493 4.223079 2.897171 14 H 3.987127 2.509953 4.310268 2.515953 4.314539 15 C 2.945608 4.481128 2.935418 4.477010 3.375254 16 C 2.831558 3.261210 2.557008 3.670844 3.429584 17 C 3.177630 3.778889 3.662876 2.565584 2.896802 18 C 3.459320 5.091167 4.436709 2.975566 2.425693 19 O 3.329684 5.403718 4.078849 4.132573 2.799519 20 H 3.519455 2.887130 2.514652 4.401803 4.448260 21 H 4.046170 3.914892 4.413704 2.493479 3.653706 22 O 4.299848 6.112785 5.571946 3.128307 2.674988 23 O 3.484648 5.101086 3.088315 5.621290 4.234703 11 12 13 14 15 11 H 0.000000 12 H 2.908305 0.000000 13 H 2.260888 1.799518 0.000000 14 H 3.808692 4.931356 4.509827 0.000000 15 C 4.597128 2.408822 3.960065 5.087413 0.000000 16 C 4.285526 2.880294 3.883403 3.759280 1.489205 17 C 3.890836 3.375285 4.269307 3.270958 2.330841 18 C 3.977514 3.278287 4.546463 4.503647 2.279209 19 O 4.413714 2.720148 4.366119 5.417977 1.409386 20 H 5.080096 3.663932 4.441081 3.868103 2.249161 21 H 4.433613 4.398267 5.074577 2.903174 3.346077 22 O 4.297135 4.112279 5.301573 5.134944 3.405363 23 O 5.374628 2.709499 4.298549 6.106215 1.220455 16 17 18 19 20 16 C 0.000000 17 C 1.410175 0.000000 18 C 2.329703 1.488130 0.000000 19 O 2.361057 2.361314 1.409892 0.000000 20 H 1.092774 2.234160 3.346759 3.343701 0.000000 21 H 2.235321 1.092596 2.248248 3.342346 2.694778 22 O 3.538250 2.503159 1.220097 2.232715 4.534701 23 O 2.503873 3.539455 3.406532 2.234013 2.931501 21 22 23 21 H 0.000000 22 O 2.933213 0.000000 23 O 4.532457 4.436379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338506 -1.367456 0.163418 2 6 0 -2.291447 -0.749957 -0.645652 3 6 0 -2.321238 0.646740 -0.680353 4 6 0 -1.405684 1.343090 0.106363 5 6 0 -0.990553 0.785553 1.424619 6 6 0 -0.941368 -0.735772 1.451924 7 1 0 -2.890835 -1.337052 -1.356178 8 1 0 -1.157850 -2.452065 0.086051 9 1 0 -1.268337 2.429056 -0.023262 10 1 0 0.004384 1.209607 1.731372 11 1 0 -1.736137 1.144064 2.189108 12 1 0 0.083781 -1.082541 1.755095 13 1 0 -1.648192 -1.114483 2.242448 14 1 0 -2.936483 1.171531 -1.425383 15 6 0 1.442343 -1.127854 -0.233543 16 6 0 0.299301 -0.713033 -1.093257 17 6 0 0.284070 0.697002 -1.105965 18 6 0 1.409659 1.151092 -0.244929 19 8 0 2.078666 0.023225 0.272895 20 1 0 -0.054625 -1.365458 -1.895275 21 1 0 -0.079993 1.329093 -1.919405 22 8 0 1.851932 2.237046 0.092318 23 8 0 1.920005 -2.198794 0.104747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203475 0.8804284 0.6751783 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5318856876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.012824 0.000936 0.013923 Ang= -2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503932937989E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350395 -0.000664031 -0.000428520 2 6 0.000211280 0.000193728 -0.000065631 3 6 -0.000270258 -0.000187619 0.000013253 4 6 -0.000687573 0.000042925 0.000258769 5 6 0.000417902 -0.000037080 -0.000170048 6 6 -0.000268600 0.000662389 -0.000231375 7 1 0.000113373 0.000028035 0.000128237 8 1 0.000059891 -0.000135657 0.000089597 9 1 -0.000178966 -0.000082856 -0.000055047 10 1 0.000159172 -0.000226551 0.000016331 11 1 0.000040240 0.000051337 0.000146600 12 1 -0.000125642 0.000114838 0.000058320 13 1 -0.000022045 0.000050705 -0.000163790 14 1 -0.000093380 -0.000064279 -0.000120658 15 6 0.000327188 -0.000020385 -0.000328224 16 6 0.000061720 0.000865636 0.000837018 17 6 -0.000192039 -0.000454836 0.000499926 18 6 -0.000175377 -0.000749132 -0.000544527 19 8 0.000294576 -0.000353180 0.000026640 20 1 -0.000128359 0.000042898 -0.000061908 21 1 -0.000115923 -0.000071927 -0.000037055 22 8 0.000253404 0.001081278 0.000134471 23 8 -0.000030979 -0.000086236 -0.000002380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081278 RMS 0.000321068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079406 RMS 0.000166493 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 29 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10604 0.00066 0.00429 0.00742 0.01087 Eigenvalues --- 0.01173 0.01598 0.01920 0.02064 0.02725 Eigenvalues --- 0.02790 0.03377 0.03474 0.03583 0.03974 Eigenvalues --- 0.04351 0.04846 0.05028 0.05187 0.06616 Eigenvalues --- 0.07060 0.07479 0.07666 0.07850 0.08696 Eigenvalues --- 0.09031 0.09121 0.09791 0.10250 0.10629 Eigenvalues --- 0.11962 0.13551 0.14148 0.14840 0.15769 Eigenvalues --- 0.16119 0.20442 0.22659 0.24554 0.25018 Eigenvalues --- 0.25987 0.28005 0.29421 0.31175 0.34526 Eigenvalues --- 0.35567 0.37067 0.37206 0.37230 0.37233 Eigenvalues --- 0.37247 0.37251 0.37260 0.37340 0.37396 Eigenvalues --- 0.37503 0.37735 0.43938 0.44802 0.53511 Eigenvalues --- 0.59785 0.80501 1.010401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60058 0.56790 -0.16003 0.15799 -0.14222 R1 D32 D83 R5 D2 1 -0.13525 0.12506 -0.12139 0.12047 -0.10257 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14643 -0.13525 0.00039 -0.10604 2 R2 -0.05117 -0.03753 0.00031 0.00066 3 R3 -0.00052 -0.00327 0.00000 0.00429 4 R4 -0.40085 0.56790 0.00000 0.00742 5 R5 -0.08679 0.12047 0.00011 0.01087 6 R6 -0.00048 -0.00154 0.00006 0.01173 7 R7 0.05822 -0.16003 0.00003 0.01598 8 R8 -0.00048 -0.00117 0.00003 0.01920 9 R9 0.05224 -0.02952 0.00012 0.02064 10 R10 -0.00052 -0.00293 -0.00020 0.02725 11 R11 -0.43659 0.60058 0.00004 0.02790 12 R12 0.00800 -0.01467 0.00003 0.03377 13 R13 -0.00088 -0.00069 0.00000 0.03474 14 R14 -0.00092 0.00191 0.00015 0.03583 15 R15 -0.00088 0.00353 -0.00015 0.03974 16 R16 -0.00091 0.00339 -0.00010 0.04351 17 R17 0.00658 -0.01184 0.00001 0.04846 18 R18 0.01918 -0.01294 0.00003 0.05028 19 R19 0.00062 -0.00061 0.00014 0.05187 20 R20 0.10485 -0.14222 0.00017 0.06616 21 R21 -0.00037 -0.00573 0.00010 0.07060 22 R22 -0.01483 -0.00516 -0.00001 0.07479 23 R23 -0.00037 -0.01238 -0.00006 0.07666 24 R24 0.00071 -0.00885 0.00022 0.07850 25 R25 0.00062 -0.00058 0.00004 0.08696 26 A1 -0.00653 0.02894 -0.00011 0.09031 27 A2 -0.02389 -0.00942 0.00019 0.09121 28 A3 0.01041 -0.03926 0.00026 0.09791 29 A4 0.03073 0.01713 -0.00014 0.10250 30 A5 -0.01712 -0.01779 0.00001 0.10629 31 A6 0.00373 -0.03596 -0.00002 0.11962 32 A7 0.03976 0.01306 0.00006 0.13551 33 A8 -0.02182 0.00393 0.00018 0.14148 34 A9 -0.01796 -0.01882 0.00005 0.14840 35 A10 -0.04204 0.00246 -0.00002 0.15769 36 A11 0.01844 -0.02729 0.00004 0.16119 37 A12 0.02291 0.02053 0.00024 0.20442 38 A13 0.00466 0.03015 0.00048 0.22659 39 A14 0.02317 0.01722 0.00032 0.24554 40 A15 -0.02069 -0.02570 0.00015 0.25018 41 A16 -0.02705 -0.00852 0.00001 0.25987 42 A17 -0.00241 -0.03640 0.00011 0.28005 43 A18 0.02318 -0.03765 0.00093 0.29421 44 A19 0.03814 0.02063 -0.00050 0.31175 45 A20 -0.01743 -0.00623 -0.00049 0.34526 46 A21 -0.00550 -0.00960 0.00023 0.35567 47 A22 -0.01168 0.00363 -0.00014 0.37067 48 A23 -0.01105 -0.01306 0.00001 0.37206 49 A24 0.00577 0.00302 0.00002 0.37230 50 A25 -0.03943 0.00213 0.00004 0.37233 51 A26 0.01457 0.01092 0.00003 0.37247 52 A27 0.00901 -0.00905 0.00000 0.37251 53 A28 0.01017 0.00758 -0.00004 0.37260 54 A29 0.01239 -0.00850 -0.00036 0.37340 55 A30 -0.00454 -0.00425 -0.00001 0.37396 56 A31 0.01182 -0.00254 0.00020 0.37503 57 A32 -0.00768 0.00127 0.00011 0.37735 58 A33 -0.00413 0.00123 0.00025 0.43938 59 A34 0.06167 -0.05770 0.00012 0.44802 60 A35 0.02720 -0.01663 0.00059 0.53511 61 A36 -0.05667 -0.02231 -0.00058 0.59785 62 A37 -0.03935 0.02032 -0.00072 0.80501 63 A38 0.00979 0.00909 0.00067 1.01040 64 A39 0.01933 0.01812 0.000001000.00000 65 A40 0.01283 -0.03260 0.000001000.00000 66 A41 -0.04470 -0.00719 0.000001000.00000 67 A42 0.04894 -0.08429 0.000001000.00000 68 A43 0.01900 0.01221 0.000001000.00000 69 A44 -0.02906 0.03432 0.000001000.00000 70 A45 -0.00286 0.01963 0.000001000.00000 71 A46 -0.00989 -0.00188 0.000001000.00000 72 A47 0.00351 0.01332 0.000001000.00000 73 A48 0.00634 -0.01151 0.000001000.00000 74 A49 0.02047 -0.02699 0.000001000.00000 75 D1 0.08425 -0.08859 0.000001000.00000 76 D2 0.08247 -0.10257 0.000001000.00000 77 D3 0.09220 0.01781 0.000001000.00000 78 D4 0.09042 0.00383 0.000001000.00000 79 D5 0.09916 -0.04958 0.000001000.00000 80 D6 0.09738 -0.06355 0.000001000.00000 81 D7 0.00126 0.08744 0.000001000.00000 82 D8 0.00570 0.06742 0.000001000.00000 83 D9 -0.00147 0.07182 0.000001000.00000 84 D10 0.00561 -0.00789 0.000001000.00000 85 D11 0.01005 -0.02791 0.000001000.00000 86 D12 0.00289 -0.02351 0.000001000.00000 87 D13 0.00145 0.03793 0.000001000.00000 88 D14 0.00589 0.01792 0.000001000.00000 89 D15 -0.00128 0.02231 0.000001000.00000 90 D16 -0.11409 0.02413 0.000001000.00000 91 D17 -0.10396 0.02999 0.000001000.00000 92 D18 -0.10887 0.02345 0.000001000.00000 93 D19 -0.10708 0.00630 0.000001000.00000 94 D20 -0.09694 0.01216 0.000001000.00000 95 D21 -0.10186 0.00562 0.000001000.00000 96 D22 -0.13599 0.00242 0.000001000.00000 97 D23 -0.12585 0.00829 0.000001000.00000 98 D24 -0.13077 0.00175 0.000001000.00000 99 D25 -0.09579 -0.00120 0.000001000.00000 100 D26 -0.09824 -0.02768 0.000001000.00000 101 D27 -0.09360 0.01045 0.000001000.00000 102 D28 -0.09605 -0.01603 0.000001000.00000 103 D29 0.07557 0.09366 0.000001000.00000 104 D30 0.07944 -0.01577 0.000001000.00000 105 D31 0.06127 0.04127 0.000001000.00000 106 D32 0.07851 0.12506 0.000001000.00000 107 D33 0.08238 0.01564 0.000001000.00000 108 D34 0.06421 0.07268 0.000001000.00000 109 D35 0.00984 -0.08377 0.000001000.00000 110 D36 0.00917 -0.06854 0.000001000.00000 111 D37 0.00390 -0.07354 0.000001000.00000 112 D38 0.01693 0.02607 0.000001000.00000 113 D39 0.01626 0.04129 0.000001000.00000 114 D40 0.01099 0.03630 0.000001000.00000 115 D41 0.03450 -0.03926 0.000001000.00000 116 D42 0.03384 -0.02403 0.000001000.00000 117 D43 0.02856 -0.02903 0.000001000.00000 118 D44 -0.10082 0.00931 0.000001000.00000 119 D45 -0.10741 0.00912 0.000001000.00000 120 D46 -0.11023 0.00630 0.000001000.00000 121 D47 -0.10103 0.02887 0.000001000.00000 122 D48 -0.10762 0.02867 0.000001000.00000 123 D49 -0.11044 0.02586 0.000001000.00000 124 D50 -0.12375 0.00156 0.000001000.00000 125 D51 -0.13034 0.00136 0.000001000.00000 126 D52 -0.13316 -0.00145 0.000001000.00000 127 D53 -0.01932 0.00026 0.000001000.00000 128 D54 -0.02129 0.02206 0.000001000.00000 129 D55 -0.01384 0.01631 0.000001000.00000 130 D56 -0.01545 -0.00956 0.000001000.00000 131 D57 -0.01743 0.01224 0.000001000.00000 132 D58 -0.00998 0.00650 0.000001000.00000 133 D59 -0.00939 -0.00769 0.000001000.00000 134 D60 -0.01137 0.01411 0.000001000.00000 135 D61 -0.00391 0.00836 0.000001000.00000 136 D62 -0.08874 -0.01128 0.000001000.00000 137 D63 -0.04662 -0.04599 0.000001000.00000 138 D64 -0.06134 0.04797 0.000001000.00000 139 D65 -0.09606 0.00557 0.000001000.00000 140 D66 -0.05394 -0.02915 0.000001000.00000 141 D67 -0.06866 0.06481 0.000001000.00000 142 D68 0.11235 0.05442 0.000001000.00000 143 D69 0.11812 0.04111 0.000001000.00000 144 D70 0.06603 -0.02711 0.000001000.00000 145 D71 0.02894 -0.04353 0.000001000.00000 146 D72 0.00459 0.09476 0.000001000.00000 147 D73 0.00190 0.03613 0.000001000.00000 148 D74 -0.03520 0.01970 0.000001000.00000 149 D75 -0.05955 0.15799 0.000001000.00000 150 D76 0.02245 -0.06145 0.000001000.00000 151 D77 -0.01465 -0.07788 0.000001000.00000 152 D78 -0.03900 0.06041 0.000001000.00000 153 D79 0.10816 -0.02190 0.000001000.00000 154 D80 0.12605 0.01463 0.000001000.00000 155 D81 0.10608 0.01273 0.000001000.00000 156 D82 0.12397 0.04926 0.000001000.00000 157 D83 0.13833 -0.12139 0.000001000.00000 158 D84 0.15622 -0.08486 0.000001000.00000 159 D85 -0.13490 -0.04186 0.000001000.00000 160 D86 -0.14900 -0.07061 0.000001000.00000 RFO step: Lambda0=1.408448679D-06 Lambda=-1.36882685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04053318 RMS(Int)= 0.00074038 Iteration 2 RMS(Cart)= 0.00092505 RMS(Int)= 0.00016658 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00016658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 -0.00009 0.00000 0.00228 0.00233 2.63712 R2 2.81372 0.00077 0.00000 0.01048 0.01047 2.82418 R3 2.08299 0.00012 0.00000 0.00092 0.00092 2.08391 R4 4.09243 0.00051 0.00000 0.00079 0.00074 4.09317 R5 2.64079 -0.00041 0.00000 -0.00390 -0.00377 2.63702 R6 2.07766 0.00003 0.00000 0.00016 0.00016 2.07782 R7 2.63348 0.00002 0.00000 0.00226 0.00233 2.63581 R8 2.07784 -0.00006 0.00000 -0.00023 -0.00023 2.07761 R9 2.81625 -0.00066 0.00000 -0.00669 -0.00668 2.80957 R10 2.08298 -0.00015 0.00000 -0.00096 -0.00096 2.08202 R11 4.11528 0.00011 0.00000 0.00062 0.00060 4.11588 R12 2.87685 -0.00028 0.00000 -0.00248 -0.00248 2.87437 R13 2.12442 -0.00022 0.00000 -0.00161 -0.00161 2.12281 R14 2.12867 -0.00014 0.00000 -0.00165 -0.00165 2.12702 R15 2.12381 0.00014 0.00000 0.00049 0.00049 2.12430 R16 2.12789 0.00012 0.00000 0.00166 0.00166 2.12955 R17 2.81419 -0.00056 0.00000 -0.00490 -0.00493 2.80926 R18 2.66335 -0.00013 0.00000 -0.00058 -0.00060 2.66276 R19 2.30633 0.00007 0.00000 0.00036 0.00036 2.30669 R20 2.66484 -0.00046 0.00000 -0.00173 -0.00186 2.66298 R21 2.06504 -0.00011 0.00000 -0.00016 -0.00016 2.06488 R22 2.81216 -0.00021 0.00000 -0.00336 -0.00334 2.80882 R23 2.06471 -0.00012 0.00000 -0.00131 -0.00131 2.06340 R24 2.66431 -0.00002 0.00000 0.00082 0.00084 2.66515 R25 2.30565 0.00108 0.00000 0.00418 0.00418 2.30983 A1 2.09043 -0.00006 0.00000 -0.00757 -0.00780 2.08264 A2 2.10258 -0.00003 0.00000 0.00181 0.00190 2.10448 A3 1.61714 0.00004 0.00000 0.00493 0.00493 1.62207 A4 2.02025 0.00011 0.00000 0.00440 0.00456 2.02481 A5 1.74391 -0.00010 0.00000 0.00559 0.00543 1.74933 A6 1.70386 0.00000 0.00000 -0.00733 -0.00719 1.69667 A7 2.06193 -0.00013 0.00000 -0.00270 -0.00297 2.05896 A8 2.10729 0.00012 0.00000 0.00301 0.00314 2.11043 A9 2.10138 0.00001 0.00000 -0.00024 -0.00012 2.10126 A10 2.06167 0.00016 0.00000 0.00215 0.00190 2.06356 A11 2.10108 -0.00014 0.00000 -0.00208 -0.00198 2.09910 A12 2.10788 -0.00002 0.00000 -0.00079 -0.00067 2.10721 A13 2.08912 0.00006 0.00000 0.00625 0.00605 2.09518 A14 2.10339 0.00000 0.00000 -0.00078 -0.00070 2.10269 A15 1.61807 0.00000 0.00000 -0.00277 -0.00280 1.61526 A16 2.02405 -0.00010 0.00000 -0.00560 -0.00545 2.01860 A17 1.73686 0.00015 0.00000 -0.00083 -0.00099 1.73587 A18 1.70131 -0.00004 0.00000 0.00421 0.00435 1.70566 A19 1.98092 0.00011 0.00000 0.00171 0.00097 1.98189 A20 1.92493 -0.00008 0.00000 -0.00343 -0.00322 1.92170 A21 1.87223 -0.00004 0.00000 0.00373 0.00397 1.87619 A22 1.92140 -0.00003 0.00000 -0.00205 -0.00182 1.91958 A23 1.90420 -0.00001 0.00000 0.00257 0.00277 1.90697 A24 1.85516 0.00004 0.00000 -0.00258 -0.00268 1.85248 A25 1.98211 -0.00017 0.00000 -0.00207 -0.00284 1.97928 A26 1.92392 0.00012 0.00000 0.00299 0.00326 1.92718 A27 1.87279 0.00011 0.00000 -0.00174 -0.00156 1.87122 A28 1.92053 -0.00003 0.00000 0.00039 0.00059 1.92112 A29 1.90541 0.00000 0.00000 -0.00360 -0.00336 1.90206 A30 1.85399 -0.00001 0.00000 0.00433 0.00421 1.85820 A31 1.90338 -0.00006 0.00000 -0.00100 -0.00110 1.90227 A32 2.35301 -0.00004 0.00000 -0.00004 0.00001 2.35301 A33 2.02680 0.00010 0.00000 0.00104 0.00109 2.02789 A34 1.73281 0.00000 0.00000 0.01369 0.01389 1.74670 A35 1.87467 -0.00006 0.00000 0.00606 0.00550 1.88017 A36 1.57133 -0.00003 0.00000 -0.01211 -0.01187 1.55946 A37 1.86713 0.00009 0.00000 -0.00035 -0.00042 1.86671 A38 2.10132 -0.00005 0.00000 -0.00199 -0.00200 2.09932 A39 2.19798 0.00001 0.00000 -0.00052 -0.00042 2.19755 A40 1.87551 0.00004 0.00000 -0.00565 -0.00620 1.86930 A41 1.74595 -0.00019 0.00000 -0.01247 -0.01218 1.73377 A42 1.55507 0.00008 0.00000 0.01468 0.01489 1.56997 A43 1.86683 0.00018 0.00000 0.00374 0.00369 1.87052 A44 2.20034 -0.00009 0.00000 -0.00308 -0.00297 2.19737 A45 2.10165 -0.00008 0.00000 -0.00014 -0.00016 2.10149 A46 1.90426 -0.00031 0.00000 -0.00476 -0.00479 1.89946 A47 2.35421 -0.00001 0.00000 0.00043 0.00044 2.35466 A48 2.02471 0.00032 0.00000 0.00433 0.00434 2.02906 A49 1.88298 0.00010 0.00000 0.00287 0.00277 1.88575 D1 0.60156 -0.00010 0.00000 -0.00103 -0.00110 0.60046 D2 -2.70923 -0.00011 0.00000 -0.00060 -0.00074 -2.70997 D3 -2.94955 -0.00002 0.00000 -0.00384 -0.00379 -2.95334 D4 0.02284 -0.00003 0.00000 -0.00341 -0.00343 0.01941 D5 -1.19637 0.00000 0.00000 -0.00914 -0.00892 -1.20529 D6 1.77603 -0.00001 0.00000 -0.00871 -0.00856 1.76747 D7 -0.56112 -0.00002 0.00000 -0.05287 -0.05282 -0.61394 D8 -2.72531 0.00006 0.00000 -0.05417 -0.05402 -2.77934 D9 1.54621 -0.00005 0.00000 -0.05988 -0.05985 1.48636 D10 2.97138 -0.00007 0.00000 -0.04977 -0.04981 2.92157 D11 0.80718 0.00001 0.00000 -0.05107 -0.05102 0.75617 D12 -1.20448 -0.00010 0.00000 -0.05678 -0.05684 -1.26132 D13 1.16451 -0.00005 0.00000 -0.04566 -0.04583 1.11868 D14 -0.99968 0.00003 0.00000 -0.04696 -0.04704 -1.04672 D15 -3.01135 -0.00008 0.00000 -0.05267 -0.05286 -3.06421 D16 2.99650 0.00002 0.00000 -0.03509 -0.03515 2.96135 D17 1.05598 -0.00005 0.00000 -0.04197 -0.04203 1.01395 D18 -1.17747 -0.00004 0.00000 -0.03808 -0.03818 -1.21564 D19 0.88731 0.00009 0.00000 -0.02934 -0.02917 0.85814 D20 -1.05320 0.00002 0.00000 -0.03622 -0.03605 -1.08925 D21 2.99653 0.00003 0.00000 -0.03233 -0.03220 2.96434 D22 -1.17097 0.00000 0.00000 -0.03333 -0.03330 -1.20427 D23 -3.11148 -0.00008 0.00000 -0.04021 -0.04018 3.13152 D24 0.93825 -0.00006 0.00000 -0.03632 -0.03633 0.90192 D25 -0.01131 0.00008 0.00000 0.02846 0.02842 0.01711 D26 2.96198 0.00007 0.00000 0.02357 0.02348 2.98546 D27 -2.98430 0.00008 0.00000 0.02770 0.02774 -2.95657 D28 -0.01101 0.00007 0.00000 0.02282 0.02279 0.01178 D29 -0.59284 -0.00018 0.00000 -0.00752 -0.00749 -0.60033 D30 2.94808 -0.00005 0.00000 -0.00591 -0.00599 2.94209 D31 1.19720 0.00000 0.00000 -0.00903 -0.00927 1.18793 D32 2.71774 -0.00015 0.00000 -0.00248 -0.00240 2.71535 D33 -0.02452 -0.00002 0.00000 -0.00087 -0.00089 -0.02542 D34 -1.77541 0.00003 0.00000 -0.00400 -0.00417 -1.77958 D35 0.58185 0.00003 0.00000 -0.04670 -0.04678 0.53507 D36 2.74708 0.00002 0.00000 -0.05080 -0.05095 2.69613 D37 -1.52283 0.00000 0.00000 -0.05356 -0.05361 -1.57644 D38 -2.94152 -0.00007 0.00000 -0.04732 -0.04731 -2.98883 D39 -0.77629 -0.00008 0.00000 -0.05141 -0.05148 -0.82777 D40 1.23699 -0.00010 0.00000 -0.05418 -0.05414 1.18284 D41 -1.14027 -0.00007 0.00000 -0.04454 -0.04441 -1.18469 D42 1.02496 -0.00008 0.00000 -0.04863 -0.04859 0.97637 D43 3.03823 -0.00010 0.00000 -0.05139 -0.05125 2.98699 D44 -1.01639 -0.00001 0.00000 -0.04226 -0.04221 -1.05860 D45 -2.96213 -0.00015 0.00000 -0.03950 -0.03946 -3.00159 D46 1.21342 -0.00007 0.00000 -0.04116 -0.04106 1.17236 D47 1.09056 0.00007 0.00000 -0.03659 -0.03678 1.05377 D48 -0.85519 -0.00007 0.00000 -0.03383 -0.03403 -0.88921 D49 -2.96282 0.00002 0.00000 -0.03549 -0.03563 -2.99845 D50 -3.13276 -0.00001 0.00000 -0.04153 -0.04157 3.10886 D51 1.20468 -0.00014 0.00000 -0.03877 -0.03882 1.16587 D52 -0.90295 -0.00006 0.00000 -0.04043 -0.04042 -0.94337 D53 -0.01612 0.00001 0.00000 0.07105 0.07100 0.05487 D54 2.14991 0.00001 0.00000 0.07376 0.07366 2.22357 D55 -2.10499 -0.00002 0.00000 0.07712 0.07713 -2.02786 D56 -2.18327 0.00005 0.00000 0.07588 0.07593 -2.10735 D57 -0.01724 0.00006 0.00000 0.07860 0.07859 0.06135 D58 2.01105 0.00002 0.00000 0.08196 0.08206 2.09311 D59 2.07041 0.00002 0.00000 0.07867 0.07860 2.14901 D60 -2.04674 0.00003 0.00000 0.08138 0.08126 -1.96548 D61 -0.01845 -0.00001 0.00000 0.08474 0.08474 0.06628 D62 -1.92904 -0.00002 0.00000 -0.03813 -0.03769 -1.96673 D63 0.01744 -0.00006 0.00000 -0.02628 -0.02631 -0.00887 D64 2.68670 0.00003 0.00000 -0.03168 -0.03162 2.65508 D65 1.21521 0.00000 0.00000 -0.03659 -0.03624 1.17897 D66 -3.12149 -0.00004 0.00000 -0.02473 -0.02487 3.13683 D67 -0.45224 0.00005 0.00000 -0.03014 -0.03017 -0.48241 D68 -0.01927 0.00008 0.00000 0.02250 0.02265 0.00337 D69 3.12022 0.00006 0.00000 0.02128 0.02150 -3.14146 D70 -0.02354 0.00014 0.00000 0.05147 0.05144 0.02789 D71 1.83825 0.00002 0.00000 0.03667 0.03671 1.87496 D72 -1.80459 0.00005 0.00000 0.03806 0.03816 -1.76643 D73 -1.87034 0.00014 0.00000 0.03377 0.03371 -1.83663 D74 -0.00855 0.00001 0.00000 0.01897 0.01899 0.01044 D75 2.63181 0.00004 0.00000 0.02036 0.02043 2.65224 D76 1.77725 0.00006 0.00000 0.04007 0.03995 1.81720 D77 -2.64415 -0.00007 0.00000 0.02527 0.02522 -2.61892 D78 -0.00379 -0.00004 0.00000 0.02666 0.02667 0.02288 D79 1.94952 0.00005 0.00000 -0.01581 -0.01623 1.93329 D80 -1.18945 -0.00011 0.00000 -0.01356 -0.01391 -1.20336 D81 -0.00299 0.00003 0.00000 -0.00584 -0.00575 -0.00874 D82 3.14123 -0.00012 0.00000 -0.00358 -0.00343 3.13779 D83 -2.67739 0.00002 0.00000 -0.00603 -0.00604 -2.68343 D84 0.46683 -0.00014 0.00000 -0.00377 -0.00373 0.46310 D85 0.01393 -0.00007 0.00000 -0.01065 -0.01079 0.00314 D86 -3.12973 0.00006 0.00000 -0.01243 -0.01262 3.14083 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.161941 0.001800 NO RMS Displacement 0.040533 0.001200 NO Predicted change in Energy=-7.787699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.303914 -0.844741 0.987288 2 6 0 -3.038769 -0.868441 0.398831 3 6 0 -2.456401 0.350676 0.049718 4 6 0 -3.161087 1.521999 0.327066 5 6 0 -4.645015 1.537088 0.236577 6 6 0 -5.287709 0.198431 0.566039 7 1 0 -2.451428 -1.797116 0.359195 8 1 0 -4.729223 -1.755943 1.439944 9 1 0 -2.668063 2.503751 0.243647 10 1 0 -5.064369 2.338567 0.902667 11 1 0 -4.916949 1.830611 -0.815469 12 1 0 -6.077868 0.333381 1.354146 13 1 0 -5.814410 -0.190843 -0.351010 14 1 0 -1.407872 0.390138 -0.278557 15 6 0 -4.843882 0.385416 3.482028 16 6 0 -3.559032 0.045187 2.816161 17 6 0 -2.936299 1.263234 2.477956 18 6 0 -3.827280 2.356664 2.946828 19 8 0 -4.970293 1.787366 3.545552 20 1 0 -3.048677 -0.892315 3.049817 21 1 0 -1.860990 1.428267 2.384515 22 8 0 -3.782302 3.577854 2.920127 23 8 0 -5.761274 -0.260547 3.962756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395505 0.000000 3 C 2.391937 1.395450 0.000000 4 C 2.709872 2.394643 1.394812 0.000000 5 C 2.520522 2.897054 2.496501 1.486761 0.000000 6 C 1.494494 2.494776 2.882025 2.516240 1.521054 7 H 2.175597 1.099535 2.169980 3.394285 3.992966 8 H 1.102757 2.174675 3.396512 3.800323 3.507027 9 H 3.800186 3.396055 2.172128 1.101757 2.200641 10 H 3.273974 3.826462 3.388323 2.149555 1.123345 11 H 3.283787 3.505277 2.998842 2.117470 1.125569 12 H 2.160895 3.404867 3.849266 3.312901 2.179665 13 H 2.121373 2.953910 3.424916 3.230130 2.167601 14 H 3.393281 2.168572 1.099425 2.172936 3.472744 15 C 2.833475 3.786383 4.181151 3.751987 3.449470 16 C 2.166010 2.636072 2.993715 2.921460 3.171653 17 C 2.921648 2.979480 2.638069 2.178031 2.831693 18 C 3.783645 4.185133 3.781077 2.829069 2.947177 19 O 3.730518 4.548181 4.539227 3.701662 3.334330 20 H 2.414934 2.651112 3.300971 3.640730 4.045320 21 H 3.617553 3.256528 2.639506 2.435597 3.517993 22 O 4.854616 5.165203 4.517957 3.366959 3.480006 23 O 3.364311 4.525829 5.158260 4.812139 4.285083 6 7 8 9 10 6 C 0.000000 7 H 3.474116 0.000000 8 H 2.212508 2.521520 0.000000 9 H 3.504423 4.307870 4.881035 0.000000 10 H 2.177931 4.922063 4.143188 2.490758 0.000000 11 H 2.170262 4.540819 4.240931 2.575331 1.797705 12 H 1.124132 4.322037 2.488268 4.191715 2.291677 13 H 1.126911 3.793963 2.614323 4.184968 2.920991 14 H 3.975328 2.505957 4.311645 2.515580 4.308322 15 C 2.955493 4.498818 2.961194 4.439441 3.242918 16 C 2.841630 3.264590 2.550959 3.668268 3.344711 17 C 3.212222 3.753664 3.661623 2.569625 2.857720 18 C 3.529728 5.083572 4.471883 2.944929 2.389417 19 O 3.391602 5.417201 4.128770 4.088526 2.701391 20 H 3.517406 2.900830 2.482294 4.421846 4.371712 21 H 4.069614 3.854041 4.388413 2.528112 3.645019 22 O 4.385029 6.100812 5.615781 3.091726 2.692522 23 O 3.460146 5.128525 3.109006 5.571451 4.074950 11 12 13 14 15 11 H 0.000000 12 H 2.880392 0.000000 13 H 2.259964 1.803269 0.000000 14 H 3.831039 4.947504 4.445264 0.000000 15 C 4.534579 2.460348 3.995771 5.093936 0.000000 16 C 4.268538 2.926616 3.895307 3.784675 1.486598 17 C 3.884784 3.463673 4.289630 3.270589 2.327573 18 C 3.952087 3.419862 4.616732 4.485964 2.281608 19 O 4.361561 2.853604 4.450735 5.409889 1.409070 20 H 5.083818 3.681525 4.439253 3.926194 2.245477 21 H 4.443047 4.476884 5.072884 2.893956 3.345103 22 O 4.277261 4.271830 5.388217 5.102061 3.410916 23 O 5.283679 2.694036 4.314657 6.112629 1.220646 16 17 18 19 20 16 C 0.000000 17 C 1.409190 0.000000 18 C 2.330655 1.486364 0.000000 19 O 2.357723 2.356185 1.410337 0.000000 20 H 1.092688 2.232945 3.342557 3.334525 0.000000 21 H 2.232168 1.091905 2.245977 3.338372 2.690413 22 O 3.541242 2.503737 1.222310 2.237929 4.531825 23 O 2.501604 3.536527 3.409139 2.234649 2.931002 21 22 23 21 H 0.000000 22 O 2.932413 0.000000 23 O 4.533779 4.442604 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402342 -1.338391 0.095197 2 6 0 -2.318653 -0.638427 -0.690843 3 6 0 -2.292103 0.755917 -0.642068 4 6 0 -1.339842 1.369683 0.171559 5 6 0 -0.933573 0.733213 1.452304 6 6 0 -1.007462 -0.785825 1.426457 7 1 0 -2.929727 -1.157198 -1.443467 8 1 0 -1.262532 -2.424036 -0.038602 9 1 0 -1.158231 2.453944 0.098999 10 1 0 0.102436 1.062412 1.735530 11 1 0 -1.617018 1.124565 2.256450 12 1 0 -0.027620 -1.225455 1.758582 13 1 0 -1.780142 -1.127922 2.172020 14 1 0 -2.891361 1.346706 -1.349595 15 6 0 1.405204 -1.154706 -0.240248 16 6 0 0.284328 -0.697301 -1.103029 17 6 0 0.306726 0.711677 -1.093218 18 6 0 1.448940 1.126481 -0.237319 19 8 0 2.086541 -0.028182 0.261948 20 1 0 -0.073552 -1.326896 -1.921258 21 1 0 -0.049100 1.363267 -1.893889 22 8 0 1.922910 2.198528 0.109249 23 8 0 1.837988 -2.243260 0.102862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191477 0.8801279 0.6748582 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4560645209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.013926 0.000672 0.016205 Ang= -2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502644362701E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001727696 0.001694900 -0.000873152 2 6 -0.001927808 -0.000733667 0.000592608 3 6 0.000739958 0.001688367 0.000263707 4 6 0.002353596 -0.000658769 -0.000042736 5 6 -0.001412790 -0.000049761 0.000082373 6 6 0.001568196 -0.002854503 0.000671150 7 1 -0.000284023 -0.000042178 -0.000083119 8 1 -0.000012214 0.000546898 -0.000485479 9 1 0.000548635 0.000293846 0.000117887 10 1 -0.000598717 0.000645045 0.000135211 11 1 -0.000081114 -0.000147994 -0.000492226 12 1 0.000725527 -0.000314155 0.000117477 13 1 0.000054085 -0.000202235 0.000710198 14 1 0.000166251 0.000226330 -0.000041396 15 6 -0.000875465 0.000015722 0.000726662 16 6 0.000747749 -0.001280831 -0.000573593 17 6 0.001609647 0.000412974 -0.000914394 18 6 -0.000871520 0.003026421 0.000008869 19 8 -0.000959181 0.001624235 -0.000160051 20 1 0.000150085 -0.000180063 -0.000112665 21 1 0.000441064 0.000114769 -0.000321815 22 8 -0.000377667 -0.004181521 0.000629389 23 8 0.000023402 0.000356170 0.000045094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181521 RMS 0.001053253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004205336 RMS 0.000609582 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 26 28 29 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10452 -0.00157 0.00266 0.00626 0.00813 Eigenvalues --- 0.01193 0.01582 0.01916 0.02124 0.02612 Eigenvalues --- 0.02793 0.03379 0.03484 0.03511 0.03931 Eigenvalues --- 0.04306 0.04845 0.05036 0.05163 0.06599 Eigenvalues --- 0.07040 0.07481 0.07667 0.07788 0.08743 Eigenvalues --- 0.09029 0.09059 0.09862 0.10106 0.10616 Eigenvalues --- 0.11951 0.13565 0.14151 0.14842 0.15763 Eigenvalues --- 0.16118 0.20461 0.22766 0.24621 0.25017 Eigenvalues --- 0.25994 0.28004 0.30138 0.31460 0.34829 Eigenvalues --- 0.35616 0.37090 0.37206 0.37231 0.37234 Eigenvalues --- 0.37248 0.37251 0.37259 0.37391 0.37422 Eigenvalues --- 0.37598 0.37733 0.44406 0.44967 0.53857 Eigenvalues --- 0.59707 0.80675 1.011571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60064 0.56994 -0.15852 0.15370 -0.14200 R1 D32 D83 R5 D2 1 -0.13468 0.13126 -0.11953 0.11879 -0.09929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14765 -0.13468 -0.00006 -0.10452 2 R2 -0.05215 -0.03179 0.00035 -0.00157 3 R3 -0.00085 -0.00272 -0.00068 0.00266 4 R4 -0.40283 0.56994 0.00001 0.00626 5 R5 -0.08605 0.11879 -0.00043 0.00813 6 R6 -0.00076 -0.00151 -0.00030 0.01193 7 R7 0.05796 -0.15852 -0.00013 0.01582 8 R8 -0.00076 -0.00119 -0.00003 0.01916 9 R9 0.05348 -0.03243 -0.00038 0.02124 10 R10 -0.00082 -0.00333 0.00000 0.02612 11 R11 -0.43945 0.60064 -0.00018 0.02793 12 R12 0.00861 -0.01537 0.00000 0.03379 13 R13 -0.00138 -0.00138 0.00005 0.03484 14 R14 -0.00144 0.00153 -0.00003 0.03511 15 R15 -0.00140 0.00371 0.00001 0.03931 16 R16 -0.00147 0.00393 -0.00012 0.04306 17 R17 0.00722 -0.01323 -0.00004 0.04845 18 R18 0.01947 -0.01286 0.00000 0.05036 19 R19 0.00098 -0.00037 -0.00007 0.05163 20 R20 0.10432 -0.14200 -0.00018 0.06599 21 R21 -0.00059 -0.00574 -0.00016 0.07040 22 R22 -0.01440 -0.00562 0.00012 0.07481 23 R23 -0.00057 -0.01277 0.00006 0.07667 24 R24 0.00093 -0.00809 -0.00011 0.07788 25 R25 0.00093 0.00076 -0.00038 0.08743 26 A1 -0.00697 0.03009 0.00003 0.09029 27 A2 -0.02476 -0.01086 -0.00003 0.09059 28 A3 0.01199 -0.03822 -0.00029 0.09862 29 A4 0.03095 0.01900 -0.00032 0.10106 30 A5 -0.01698 -0.02118 -0.00011 0.10616 31 A6 0.00468 -0.03702 -0.00012 0.11951 32 A7 0.04096 0.01247 0.00029 0.13565 33 A8 -0.02236 0.00523 -0.00067 0.14151 34 A9 -0.01854 -0.01873 -0.00018 0.14842 35 A10 -0.04278 0.00344 -0.00003 0.15763 36 A11 0.01882 -0.02932 -0.00012 0.16118 37 A12 0.02335 0.02037 -0.00047 0.20461 38 A13 0.00379 0.03002 -0.00142 0.22766 39 A14 0.02336 0.01915 -0.00100 0.24621 40 A15 -0.01993 -0.02647 -0.00032 0.25017 41 A16 -0.02761 -0.01106 -0.00020 0.25994 42 A17 -0.00109 -0.03407 -0.00006 0.28004 43 A18 0.02447 -0.03704 -0.00276 0.30138 44 A19 0.03965 0.01972 0.00272 0.31460 45 A20 -0.01736 -0.00737 0.00221 0.34829 46 A21 -0.00668 -0.01014 -0.00154 0.35616 47 A22 -0.01240 0.00401 0.00053 0.37090 48 A23 -0.01155 -0.01163 0.00002 0.37206 49 A24 0.00641 0.00398 -0.00005 0.37231 50 A25 -0.04047 0.00315 -0.00016 0.37234 51 A26 0.01405 0.01216 -0.00002 0.37248 52 A27 0.00993 -0.00792 -0.00001 0.37251 53 A28 0.01103 0.00623 0.00013 0.37259 54 A29 0.01197 -0.01049 -0.00035 0.37391 55 A30 -0.00442 -0.00444 0.00109 0.37422 56 A31 0.01218 -0.00380 -0.00193 0.37598 57 A32 -0.00870 0.00146 -0.00013 0.37733 58 A33 -0.00346 0.00226 -0.00214 0.44406 59 A34 0.06446 -0.05271 -0.00037 0.44967 60 A35 0.02589 -0.01695 -0.00228 0.53857 61 A36 -0.05536 -0.02654 0.00083 0.59707 62 A37 -0.04040 0.02051 0.00293 0.80675 63 A38 0.00965 0.00749 -0.00266 1.01157 64 A39 0.01910 0.02017 0.000001000.00000 65 A40 0.01181 -0.03138 0.000001000.00000 66 A41 -0.04428 -0.01343 0.000001000.00000 67 A42 0.05214 -0.08028 0.000001000.00000 68 A43 0.01973 0.01273 0.000001000.00000 69 A44 -0.03089 0.03366 0.000001000.00000 70 A45 -0.00303 0.01962 0.000001000.00000 71 A46 -0.00991 -0.00342 0.000001000.00000 72 A47 0.00270 0.01340 0.000001000.00000 73 A48 0.00714 -0.01011 0.000001000.00000 74 A49 0.01882 -0.02621 0.000001000.00000 75 D1 0.08763 -0.09060 0.000001000.00000 76 D2 0.08642 -0.09929 0.000001000.00000 77 D3 0.09272 0.01933 0.000001000.00000 78 D4 0.09151 0.01065 0.000001000.00000 79 D5 0.10160 -0.04908 0.000001000.00000 80 D6 0.10039 -0.05776 0.000001000.00000 81 D7 0.00143 0.09278 0.000001000.00000 82 D8 0.00604 0.07282 0.000001000.00000 83 D9 -0.00161 0.07619 0.000001000.00000 84 D10 0.00895 -0.00519 0.000001000.00000 85 D11 0.01356 -0.02515 0.000001000.00000 86 D12 0.00591 -0.02178 0.000001000.00000 87 D13 0.00348 0.04329 0.000001000.00000 88 D14 0.00810 0.02333 0.000001000.00000 89 D15 0.00045 0.02670 0.000001000.00000 90 D16 -0.11003 0.01411 0.000001000.00000 91 D17 -0.10064 0.01881 0.000001000.00000 92 D18 -0.10532 0.01157 0.000001000.00000 93 D19 -0.10291 -0.00421 0.000001000.00000 94 D20 -0.09352 0.00050 0.000001000.00000 95 D21 -0.09820 -0.00674 0.000001000.00000 96 D22 -0.13243 -0.00888 0.000001000.00000 97 D23 -0.12303 -0.00417 0.000001000.00000 98 D24 -0.12771 -0.01141 0.000001000.00000 99 D25 -0.09761 -0.00045 0.000001000.00000 100 D26 -0.09936 -0.03388 0.000001000.00000 101 D27 -0.09598 0.00579 0.000001000.00000 102 D28 -0.09773 -0.02764 0.000001000.00000 103 D29 0.07383 0.09253 0.000001000.00000 104 D30 0.08137 -0.01446 0.000001000.00000 105 D31 0.06121 0.04199 0.000001000.00000 106 D32 0.07611 0.13126 0.000001000.00000 107 D33 0.08364 0.02427 0.000001000.00000 108 D34 0.06349 0.08073 0.000001000.00000 109 D35 0.01368 -0.07995 0.000001000.00000 110 D36 0.01307 -0.06591 0.000001000.00000 111 D37 0.00793 -0.07064 0.000001000.00000 112 D38 0.01739 0.02824 0.000001000.00000 113 D39 0.01678 0.04228 0.000001000.00000 114 D40 0.01164 0.03755 0.000001000.00000 115 D41 0.03695 -0.03552 0.000001000.00000 116 D42 0.03635 -0.02148 0.000001000.00000 117 D43 0.03121 -0.02621 0.000001000.00000 118 D44 -0.09679 -0.00123 0.000001000.00000 119 D45 -0.10428 -0.00047 0.000001000.00000 120 D46 -0.10685 -0.00380 0.000001000.00000 121 D47 -0.09748 0.01851 0.000001000.00000 122 D48 -0.10497 0.01927 0.000001000.00000 123 D49 -0.10754 0.01593 0.000001000.00000 124 D50 -0.12016 -0.01084 0.000001000.00000 125 D51 -0.12765 -0.01008 0.000001000.00000 126 D52 -0.13022 -0.01341 0.000001000.00000 127 D53 -0.02218 -0.00473 0.000001000.00000 128 D54 -0.02500 0.01840 0.000001000.00000 129 D55 -0.01717 0.01049 0.000001000.00000 130 D56 -0.01883 -0.01255 0.000001000.00000 131 D57 -0.02165 0.01058 0.000001000.00000 132 D58 -0.01382 0.00267 0.000001000.00000 133 D59 -0.01286 -0.01293 0.000001000.00000 134 D60 -0.01568 0.01020 0.000001000.00000 135 D61 -0.00784 0.00229 0.000001000.00000 136 D62 -0.08486 -0.00742 0.000001000.00000 137 D63 -0.04346 -0.04062 0.000001000.00000 138 D64 -0.06055 0.05395 0.000001000.00000 139 D65 -0.09221 0.01990 0.000001000.00000 140 D66 -0.05082 -0.01330 0.000001000.00000 141 D67 -0.06790 0.08127 0.000001000.00000 142 D68 0.11133 0.04966 0.000001000.00000 143 D69 0.11711 0.02806 0.000001000.00000 144 D70 0.06522 -0.01978 0.000001000.00000 145 D71 0.02835 -0.04249 0.000001000.00000 146 D72 0.00140 0.09589 0.000001000.00000 147 D73 -0.00109 0.03802 0.000001000.00000 148 D74 -0.03796 0.01531 0.000001000.00000 149 D75 -0.06491 0.15370 0.000001000.00000 150 D76 0.02208 -0.05896 0.000001000.00000 151 D77 -0.01479 -0.08167 0.000001000.00000 152 D78 -0.04174 0.05672 0.000001000.00000 153 D79 0.10863 -0.02098 0.000001000.00000 154 D80 0.12699 0.01408 0.000001000.00000 155 D81 0.10745 0.01470 0.000001000.00000 156 D82 0.12581 0.04975 0.000001000.00000 157 D83 0.14270 -0.11953 0.000001000.00000 158 D84 0.16106 -0.08447 0.000001000.00000 159 D85 -0.13461 -0.04032 0.000001000.00000 160 D86 -0.14911 -0.06794 0.000001000.00000 RFO step: Lambda0=3.526670046D-08 Lambda=-1.65460312D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09082254 RMS(Int)= 0.00312038 Iteration 2 RMS(Cart)= 0.00402760 RMS(Int)= 0.00120807 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00120806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 -0.00084 0.00000 -0.01175 -0.01184 2.62528 R2 2.82418 -0.00364 0.00000 -0.03990 -0.03988 2.78431 R3 2.08391 -0.00065 0.00000 -0.00561 -0.00561 2.07830 R4 4.09317 -0.00020 0.00000 0.05992 0.05965 4.15281 R5 2.63702 0.00176 0.00000 0.01281 0.01256 2.64958 R6 2.07782 -0.00011 0.00000 -0.00092 -0.00092 2.07690 R7 2.63581 -0.00088 0.00000 -0.00978 -0.00991 2.62590 R8 2.07761 0.00018 0.00000 0.00177 0.00177 2.07938 R9 2.80957 0.00208 0.00000 0.02854 0.02867 2.83824 R10 2.08202 0.00050 0.00000 0.00384 0.00384 2.08586 R11 4.11588 -0.00051 0.00000 -0.05476 -0.05446 4.06142 R12 2.87437 0.00080 0.00000 0.00905 0.00927 2.88364 R13 2.12281 0.00076 0.00000 0.00581 0.00581 2.12863 R14 2.12702 0.00044 0.00000 0.00461 0.00461 2.13163 R15 2.12430 -0.00047 0.00000 -0.00488 -0.00488 2.11943 R16 2.12955 -0.00053 0.00000 -0.00005 -0.00005 2.12950 R17 2.80926 0.00186 0.00000 0.02045 0.02031 2.82957 R18 2.66276 0.00057 0.00000 0.00351 0.00366 2.66641 R19 2.30669 -0.00019 0.00000 0.00136 0.00136 2.30804 R20 2.66298 0.00072 0.00000 -0.00330 -0.00350 2.65949 R21 2.06488 0.00020 0.00000 0.00014 0.00014 2.06502 R22 2.80882 0.00104 0.00000 0.01781 0.01782 2.82664 R23 2.06340 0.00048 0.00000 0.00444 0.00444 2.06785 R24 2.66515 -0.00028 0.00000 -0.00971 -0.00948 2.65567 R25 2.30983 -0.00421 0.00000 -0.01758 -0.01758 2.29225 A1 2.08264 0.00025 0.00000 0.00486 0.00589 2.08853 A2 2.10448 0.00012 0.00000 -0.01039 -0.01070 2.09378 A3 1.62207 -0.00023 0.00000 0.03564 0.03442 1.65650 A4 2.02481 -0.00040 0.00000 0.01394 0.01323 2.03804 A5 1.74933 0.00019 0.00000 -0.04409 -0.04562 1.70371 A6 1.69667 0.00013 0.00000 -0.01472 -0.01228 1.68439 A7 2.05896 0.00050 0.00000 0.01105 0.01023 2.06919 A8 2.11043 -0.00044 0.00000 -0.00491 -0.00475 2.10568 A9 2.10126 -0.00006 0.00000 -0.00120 -0.00119 2.10007 A10 2.06356 -0.00053 0.00000 -0.00735 -0.00797 2.05559 A11 2.09910 0.00052 0.00000 0.00196 0.00200 2.10111 A12 2.10721 0.00003 0.00000 0.00339 0.00371 2.11092 A13 2.09518 -0.00041 0.00000 -0.00624 -0.00548 2.08970 A14 2.10269 0.00003 0.00000 0.01564 0.01557 2.11826 A15 1.61526 0.00013 0.00000 -0.03516 -0.03583 1.57943 A16 2.01860 0.00044 0.00000 -0.01333 -0.01385 2.00474 A17 1.73587 -0.00034 0.00000 0.03140 0.02962 1.76548 A18 1.70566 0.00002 0.00000 0.01605 0.01828 1.72393 A19 1.98189 -0.00052 0.00000 0.00696 0.00641 1.98830 A20 1.92170 0.00029 0.00000 -0.00311 -0.00302 1.91868 A21 1.87619 0.00023 0.00000 -0.00104 -0.00079 1.87541 A22 1.91958 0.00006 0.00000 0.00016 -0.00029 1.91928 A23 1.90697 0.00008 0.00000 -0.00101 -0.00020 1.90677 A24 1.85248 -0.00012 0.00000 -0.00263 -0.00272 1.84976 A25 1.97928 0.00079 0.00000 -0.00417 -0.00504 1.97424 A26 1.92718 -0.00055 0.00000 -0.00117 -0.00073 1.92646 A27 1.87122 -0.00049 0.00000 -0.00907 -0.00898 1.86224 A28 1.92112 -0.00004 0.00000 0.01115 0.01059 1.93171 A29 1.90206 0.00008 0.00000 -0.00058 0.00044 1.90250 A30 1.85820 0.00016 0.00000 0.00376 0.00360 1.86180 A31 1.90227 0.00031 0.00000 0.01099 0.01014 1.91241 A32 2.35301 0.00019 0.00000 0.00339 0.00251 2.35553 A33 2.02789 -0.00050 0.00000 -0.01463 -0.01534 2.01256 A34 1.74670 -0.00008 0.00000 0.06432 0.06608 1.81279 A35 1.88017 0.00009 0.00000 -0.01699 -0.02158 1.85859 A36 1.55946 0.00005 0.00000 -0.07302 -0.07064 1.48882 A37 1.86671 -0.00021 0.00000 -0.00476 -0.00413 1.86258 A38 2.09932 0.00023 0.00000 0.00104 0.00152 2.10084 A39 2.19755 -0.00004 0.00000 0.02271 0.02121 2.21876 A40 1.86930 0.00000 0.00000 0.01670 0.01103 1.88034 A41 1.73377 0.00031 0.00000 -0.08605 -0.08374 1.65003 A42 1.56997 -0.00021 0.00000 0.09073 0.09272 1.66269 A43 1.87052 -0.00065 0.00000 -0.00910 -0.00917 1.86135 A44 2.19737 0.00028 0.00000 -0.01675 -0.01841 2.17896 A45 2.10149 0.00037 0.00000 0.00849 0.00985 2.11134 A46 1.89946 0.00118 0.00000 0.01834 0.01791 1.91738 A47 2.35466 -0.00007 0.00000 -0.00266 -0.00325 2.35140 A48 2.02906 -0.00111 0.00000 -0.01593 -0.01659 2.01247 A49 1.88575 -0.00062 0.00000 -0.01549 -0.01500 1.87075 D1 0.60046 0.00025 0.00000 0.03427 0.03487 0.63532 D2 -2.70997 0.00024 0.00000 0.06717 0.06657 -2.64340 D3 -2.95334 0.00009 0.00000 0.06075 0.06182 -2.89152 D4 0.01941 0.00007 0.00000 0.09365 0.09353 0.11294 D5 -1.20529 0.00012 0.00000 0.06357 0.06641 -1.13887 D6 1.76747 0.00011 0.00000 0.09647 0.09811 1.86558 D7 -0.61394 0.00007 0.00000 0.00406 0.00380 -0.61014 D8 -2.77934 -0.00004 0.00000 -0.00664 -0.00585 -2.78519 D9 1.48636 0.00033 0.00000 -0.00541 -0.00473 1.48163 D10 2.92157 0.00012 0.00000 -0.01572 -0.01686 2.90471 D11 0.75617 0.00001 0.00000 -0.02642 -0.02651 0.72966 D12 -1.26132 0.00037 0.00000 -0.02519 -0.02539 -1.28671 D13 1.11868 -0.00001 0.00000 0.02104 0.01842 1.13710 D14 -1.04672 -0.00013 0.00000 0.01034 0.00878 -1.03795 D15 -3.06421 0.00024 0.00000 0.01157 0.00990 -3.05431 D16 2.96135 -0.00024 0.00000 -0.13529 -0.13481 2.82654 D17 1.01395 0.00000 0.00000 -0.15131 -0.15024 0.86372 D18 -1.21564 0.00001 0.00000 -0.14290 -0.14404 -1.35968 D19 0.85814 -0.00047 0.00000 -0.14153 -0.14066 0.71749 D20 -1.08925 -0.00023 0.00000 -0.15755 -0.15609 -1.24534 D21 2.96434 -0.00023 0.00000 -0.14913 -0.14989 2.81445 D22 -1.20427 -0.00013 0.00000 -0.14149 -0.14132 -1.34559 D23 3.13152 0.00011 0.00000 -0.15751 -0.15675 2.97477 D24 0.90192 0.00011 0.00000 -0.14909 -0.15055 0.75137 D25 0.01711 -0.00009 0.00000 -0.04551 -0.04562 -0.02851 D26 2.98546 0.00005 0.00000 -0.05810 -0.05927 2.92619 D27 -2.95657 -0.00004 0.00000 -0.07785 -0.07686 -3.03342 D28 0.01178 0.00010 0.00000 -0.09044 -0.09051 -0.07872 D29 -0.60033 0.00048 0.00000 0.04257 0.04192 -0.55841 D30 2.94209 0.00020 0.00000 0.05688 0.05580 2.99789 D31 1.18793 0.00009 0.00000 0.05701 0.05420 1.24212 D32 2.71535 0.00030 0.00000 0.05538 0.05584 2.77118 D33 -0.02542 0.00002 0.00000 0.06968 0.06971 0.04430 D34 -1.77958 -0.00009 0.00000 0.06981 0.06811 -1.71147 D35 0.53507 0.00000 0.00000 -0.00408 -0.00381 0.53126 D36 2.69613 -0.00007 0.00000 -0.00116 -0.00184 2.69429 D37 -1.57644 0.00006 0.00000 -0.00647 -0.00706 -1.58350 D38 -2.98883 0.00019 0.00000 -0.01138 -0.01042 -2.99925 D39 -0.82777 0.00011 0.00000 -0.00846 -0.00844 -0.83621 D40 1.18284 0.00025 0.00000 -0.01377 -0.01366 1.16918 D41 -1.18469 0.00016 0.00000 0.01995 0.02209 -1.16259 D42 0.97637 0.00008 0.00000 0.02287 0.02407 1.00044 D43 2.98699 0.00022 0.00000 0.01756 0.01885 3.00584 D44 -1.05860 -0.00006 0.00000 -0.14611 -0.14694 -1.20554 D45 -3.00159 0.00053 0.00000 -0.10721 -0.10799 -3.10958 D46 1.17236 0.00017 0.00000 -0.12482 -0.12313 1.04923 D47 1.05377 -0.00050 0.00000 -0.15550 -0.15659 0.89718 D48 -0.88921 0.00009 0.00000 -0.11660 -0.11764 -1.00686 D49 -2.99845 -0.00027 0.00000 -0.13421 -0.13278 -3.13123 D50 3.10886 -0.00011 0.00000 -0.15766 -0.15830 2.95055 D51 1.16587 0.00047 0.00000 -0.11876 -0.11936 1.04651 D52 -0.94337 0.00011 0.00000 -0.13637 -0.13449 -1.07786 D53 0.05487 -0.00009 0.00000 -0.01479 -0.01499 0.03988 D54 2.22357 -0.00026 0.00000 -0.01078 -0.01150 2.21207 D55 -2.02786 -0.00003 0.00000 -0.00028 -0.00081 -2.02867 D56 -2.10735 -0.00014 0.00000 -0.01592 -0.01548 -2.12283 D57 0.06135 -0.00030 0.00000 -0.01191 -0.01199 0.04936 D58 2.09311 -0.00008 0.00000 -0.00141 -0.00131 2.09180 D59 2.14901 -0.00008 0.00000 -0.01226 -0.01192 2.13709 D60 -1.96548 -0.00024 0.00000 -0.00825 -0.00842 -1.97391 D61 0.06628 -0.00002 0.00000 0.00225 0.00226 0.06854 D62 -1.96673 0.00013 0.00000 0.00566 0.00890 -1.95783 D63 -0.00887 0.00013 0.00000 0.01143 0.01098 0.00211 D64 2.65508 0.00006 0.00000 0.05290 0.05258 2.70766 D65 1.17897 0.00002 0.00000 0.08730 0.09016 1.26913 D66 3.13683 0.00003 0.00000 0.09308 0.09224 -3.05412 D67 -0.48241 -0.00004 0.00000 0.13454 0.13385 -0.34856 D68 0.00337 -0.00018 0.00000 -0.02028 -0.01949 -0.01612 D69 -3.14146 -0.00010 0.00000 -0.08479 -0.08304 3.05869 D70 0.02789 -0.00026 0.00000 0.15849 0.15804 0.18594 D71 1.87496 -0.00018 0.00000 0.06495 0.06516 1.94012 D72 -1.76643 -0.00012 0.00000 0.03279 0.03461 -1.73182 D73 -1.83663 -0.00012 0.00000 0.09496 0.09435 -1.74227 D74 0.01044 -0.00004 0.00000 0.00141 0.00147 0.01191 D75 2.65224 0.00002 0.00000 -0.03074 -0.02908 2.62316 D76 1.81720 -0.00014 0.00000 0.05882 0.05678 1.87397 D77 -2.61892 -0.00006 0.00000 -0.03472 -0.03610 -2.65503 D78 0.02288 0.00000 0.00000 -0.06688 -0.06666 -0.04378 D79 1.93329 -0.00015 0.00000 -0.03264 -0.03528 1.89800 D80 -1.20336 -0.00018 0.00000 0.03430 0.03211 -1.17126 D81 -0.00874 -0.00008 0.00000 -0.01406 -0.01383 -0.02257 D82 3.13779 -0.00012 0.00000 0.05288 0.05356 -3.09183 D83 -2.68343 -0.00013 0.00000 0.02424 0.02468 -2.65875 D84 0.46310 -0.00016 0.00000 0.09118 0.09207 0.55517 D85 0.00314 0.00016 0.00000 0.02121 0.02055 0.02369 D86 3.14083 0.00019 0.00000 -0.03163 -0.03237 3.10846 Item Value Threshold Converged? Maximum Force 0.004205 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.398144 0.001800 NO RMS Displacement 0.091007 0.001200 NO Predicted change in Energy=-8.517996D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.266364 -0.880109 0.939155 2 6 0 -3.010312 -0.833501 0.347421 3 6 0 -2.444825 0.419802 0.072948 4 6 0 -3.193851 1.549349 0.379504 5 6 0 -4.691911 1.497993 0.284710 6 6 0 -5.283192 0.120810 0.571585 7 1 0 -2.417934 -1.750063 0.217370 8 1 0 -4.632211 -1.819753 1.378200 9 1 0 -2.759187 2.561901 0.315010 10 1 0 -5.146817 2.263253 0.974828 11 1 0 -4.975826 1.814300 -0.760157 12 1 0 -6.071994 0.186157 1.366192 13 1 0 -5.792066 -0.261073 -0.358513 14 1 0 -1.382951 0.502822 -0.203330 15 6 0 -4.896873 0.503257 3.456535 16 6 0 -3.619503 0.041394 2.826412 17 6 0 -2.897833 1.198632 2.479143 18 6 0 -3.726289 2.366338 2.912178 19 8 0 -4.930187 1.913699 3.478456 20 1 0 -3.211273 -0.944132 3.063504 21 1 0 -1.806401 1.266398 2.439366 22 8 0 -3.615087 3.571072 2.824810 23 8 0 -5.840218 -0.049858 4.000494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389240 0.000000 3 C 2.399602 1.402099 0.000000 4 C 2.713994 2.390124 1.389567 0.000000 5 C 2.502950 2.875339 2.501347 1.501934 0.000000 6 C 1.473393 2.475266 2.897303 2.538300 1.525957 7 H 2.166676 1.099050 2.174832 3.393296 3.965523 8 H 1.099788 2.160036 3.391747 3.796988 3.493812 9 H 3.809012 3.404831 2.178533 1.103790 2.206409 10 H 3.264536 3.814208 3.393002 2.162902 1.126421 11 H 3.263563 3.478624 3.007433 2.131774 1.128010 12 H 2.139997 3.384006 3.857905 3.334000 2.189782 13 H 2.096405 2.926460 3.442931 3.251617 2.172185 14 H 3.395856 2.176555 1.100362 2.171238 3.489665 15 C 2.940824 3.874613 4.179493 3.669156 3.330462 16 C 2.197574 2.698509 3.017387 2.905592 3.119613 17 C 2.926705 2.947279 2.569351 2.149212 2.850240 18 C 3.837176 4.162880 3.673197 2.713926 2.930876 19 O 3.833285 4.586546 4.472833 3.570870 3.229489 20 H 2.372798 2.725753 3.375083 3.663551 3.984716 21 H 3.592985 3.199252 2.593115 2.499622 3.608649 22 O 4.877794 5.089546 4.344279 3.200675 3.450988 23 O 3.540922 4.686940 5.212954 4.761542 4.185869 6 7 8 9 10 6 C 0.000000 7 H 3.440252 0.000000 8 H 2.200042 2.501081 0.000000 9 H 3.520704 4.326548 4.882364 0.000000 10 H 2.184322 4.911950 4.135029 2.495061 0.000000 11 H 2.176217 4.494781 4.230483 2.574563 1.800269 12 H 1.121552 4.291957 2.469168 4.209968 2.307259 13 H 1.126884 3.732760 2.605939 4.197757 2.926835 14 H 3.994785 2.514691 4.295729 2.530318 4.319011 15 C 2.935718 4.659912 3.128241 4.321677 3.052692 16 C 2.803286 3.385289 2.566468 3.660633 3.270735 17 C 3.238891 3.747095 3.651135 2.561483 2.907630 18 C 3.597877 5.091025 4.549411 2.778274 2.404548 19 O 3.433505 5.510830 4.294010 3.891117 2.537177 20 H 3.411247 3.062579 2.371924 4.477820 4.289081 21 H 4.109629 3.796087 4.316897 2.664398 3.781134 22 O 4.445662 6.045361 5.673466 2.837267 2.734781 23 O 3.478048 5.377244 3.386478 5.467799 3.871168 11 12 13 14 15 11 H 0.000000 12 H 2.893752 0.000000 13 H 2.265996 1.803603 0.000000 14 H 3.865071 4.954877 4.477489 0.000000 15 C 4.416510 2.418883 3.992513 5.073683 0.000000 16 C 4.224486 2.857955 3.867203 3.793998 1.497346 17 C 3.897457 3.512701 4.308087 3.158272 2.331309 18 C 3.918180 3.556065 4.676338 4.320916 2.266642 19 O 4.240024 2.958003 4.493861 5.303678 1.411005 20 H 5.034181 3.513139 4.340191 4.013558 2.256248 21 H 4.536783 4.529228 5.103608 2.783200 3.341861 22 O 4.217802 4.429629 5.436738 4.854505 3.384308 23 O 5.185177 2.654989 4.364386 6.151814 1.221363 16 17 18 19 20 16 C 0.000000 17 C 1.407339 0.000000 18 C 2.328975 1.495793 0.000000 19 O 2.376674 2.374955 1.405320 0.000000 20 H 1.092761 2.243025 3.353708 3.360662 0.000000 21 H 2.222112 1.094257 2.262607 3.355108 2.692519 22 O 3.529681 2.502481 1.213005 2.214414 4.539505 23 O 2.513637 3.539896 3.389858 2.226260 2.930704 21 22 23 21 H 0.000000 22 O 2.954900 0.000000 23 O 4.521209 4.409600 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509601 -1.326977 -0.008741 2 6 0 -2.378980 -0.492720 -0.700250 3 6 0 -2.226201 0.894477 -0.565262 4 6 0 -1.229132 1.356431 0.285236 5 6 0 -0.860809 0.558990 1.503527 6 6 0 -1.050480 -0.946112 1.338492 7 1 0 -3.083788 -0.904355 -1.436262 8 1 0 -1.447046 -2.393363 -0.270355 9 1 0 -0.967026 2.427498 0.334923 10 1 0 0.202221 0.782302 1.801729 11 1 0 -1.505272 0.923955 2.354335 12 1 0 -0.107947 -1.495060 1.599581 13 1 0 -1.840287 -1.297888 2.061214 14 1 0 -2.754097 1.581197 -1.243893 15 6 0 1.415276 -1.131496 -0.243950 16 6 0 0.279724 -0.693451 -1.116122 17 6 0 0.279517 0.713837 -1.104067 18 6 0 1.424528 1.135121 -0.238697 19 8 0 2.074675 0.001468 0.278087 20 1 0 -0.090575 -1.346279 -1.910363 21 1 0 -0.066415 1.346077 -1.927476 22 8 0 1.855025 2.201129 0.148189 23 8 0 1.919947 -2.206682 0.040670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287365 0.8831105 0.6775869 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0830503503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.027575 -0.003066 0.003712 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476205369794E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005796473 -0.006757633 0.001290470 2 6 0.005263012 0.000215773 -0.001904911 3 6 -0.001151677 -0.004987049 -0.000795485 4 6 -0.008870257 0.002247461 -0.002801774 5 6 0.003917415 0.001153866 0.000100770 6 6 -0.004233760 0.009475035 -0.004197126 7 1 0.001433079 0.000203713 0.002005910 8 1 -0.001685906 -0.001983232 -0.000398764 9 1 0.000669418 -0.001264375 0.001128044 10 1 0.000699890 -0.001294944 -0.000938842 11 1 0.001061674 -0.001076604 0.001499450 12 1 -0.001419509 0.001455439 0.000306571 13 1 -0.001433619 0.000873380 -0.000217557 14 1 -0.001028840 -0.000359105 -0.001317018 15 6 0.003487971 -0.004140903 0.005146250 16 6 -0.005186777 0.002424962 0.001378741 17 6 -0.004753734 0.002392782 0.011010611 18 6 0.000284427 -0.011919039 -0.005286826 19 8 0.002352361 -0.007465627 -0.000733559 20 1 0.000268222 0.001464846 0.001298531 21 1 -0.001555598 0.001676123 -0.002986737 22 8 0.005471054 0.018832763 0.000111154 23 8 0.000614682 -0.001167629 -0.003697902 ------------------------------------------------------------------- Cartesian Forces: Max 0.018832763 RMS 0.004335092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019197890 RMS 0.002430263 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10251 0.00087 0.00303 0.00806 0.01014 Eigenvalues --- 0.01192 0.01579 0.01912 0.02120 0.02601 Eigenvalues --- 0.02792 0.03371 0.03468 0.03511 0.03955 Eigenvalues --- 0.04284 0.04868 0.05048 0.05157 0.06556 Eigenvalues --- 0.07058 0.07503 0.07597 0.07848 0.08706 Eigenvalues --- 0.09067 0.09100 0.09817 0.10191 0.10724 Eigenvalues --- 0.11942 0.13380 0.14269 0.14803 0.15758 Eigenvalues --- 0.16159 0.20421 0.22845 0.24606 0.24955 Eigenvalues --- 0.25963 0.27989 0.30237 0.31671 0.34923 Eigenvalues --- 0.35705 0.37099 0.37207 0.37231 0.37234 Eigenvalues --- 0.37248 0.37252 0.37262 0.37385 0.37436 Eigenvalues --- 0.37670 0.37733 0.44428 0.44962 0.53905 Eigenvalues --- 0.59627 0.80953 1.013271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.59950 0.56938 -0.15551 0.14887 -0.14146 R1 D32 D83 R5 D2 1 -0.13721 0.13264 -0.12046 0.11938 -0.09906 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15269 -0.13721 0.00237 -0.10251 2 R2 -0.05194 -0.03025 -0.00084 0.00087 3 R3 -0.00243 -0.00301 0.00035 0.00303 4 R4 -0.41664 0.56938 0.00095 0.00806 5 R5 -0.08582 0.11938 -0.00488 0.01014 6 R6 -0.00237 -0.00162 -0.00098 0.01192 7 R7 0.05936 -0.15551 0.00015 0.01579 8 R8 -0.00248 -0.00106 -0.00018 0.01912 9 R9 0.05594 -0.03367 0.00082 0.02120 10 R10 -0.00276 -0.00322 -0.00022 0.02601 11 R11 -0.45213 0.59950 0.00049 0.02792 12 R12 0.00649 -0.01476 -0.00007 0.03371 13 R13 -0.00461 -0.00137 -0.00010 0.03468 14 R14 -0.00474 0.00153 -0.00037 0.03511 15 R15 -0.00421 0.00361 -0.00172 0.03955 16 R16 -0.00464 0.00390 -0.00112 0.04284 17 R17 0.00921 -0.01396 -0.00061 0.04868 18 R18 0.02169 -0.01335 -0.00060 0.05048 19 R19 0.00302 -0.00024 0.00043 0.05157 20 R20 0.10540 -0.14146 0.00080 0.06556 21 R21 -0.00186 -0.00586 0.00053 0.07058 22 R22 -0.01287 -0.00487 0.00065 0.07503 23 R23 -0.00198 -0.01275 -0.00062 0.07597 24 R24 0.00350 -0.00822 -0.00060 0.07848 25 R25 0.00371 0.00050 0.00016 0.08706 26 A1 -0.00759 0.02889 0.00138 0.09067 27 A2 -0.02836 -0.00924 -0.00091 0.09100 28 A3 0.01642 -0.04046 0.00028 0.09817 29 A4 0.02909 0.01679 0.00292 0.10191 30 A5 -0.01277 -0.02068 0.00180 0.10724 31 A6 0.01371 -0.03600 0.00019 0.11942 32 A7 0.03795 0.01181 0.00043 0.13380 33 A8 -0.02030 0.00553 0.00300 0.14269 34 A9 -0.01748 -0.01804 0.00073 0.14803 35 A10 -0.04837 0.00608 -0.00047 0.15758 36 A11 0.02189 -0.03112 -0.00052 0.16159 37 A12 0.02649 0.01927 -0.00138 0.20421 38 A13 0.00040 0.02831 0.00661 0.22845 39 A14 0.02240 0.01853 0.00560 0.24606 40 A15 -0.01295 -0.02663 0.00199 0.24955 41 A16 -0.03049 -0.00752 0.00105 0.25963 42 A17 0.00232 -0.03450 0.00146 0.27989 43 A18 0.03302 -0.03625 0.00671 0.30237 44 A19 0.03969 0.01821 -0.01053 0.31671 45 A20 -0.01519 -0.00775 -0.00666 0.34923 46 A21 -0.00952 -0.00893 0.00830 0.35705 47 A22 -0.01556 0.00535 -0.00261 0.37099 48 A23 -0.00993 -0.01221 -0.00007 0.37207 49 A24 0.00867 0.00394 -0.00031 0.37231 50 A25 -0.04558 0.00638 -0.00058 0.37234 51 A26 0.01196 0.01233 -0.00029 0.37248 52 A27 0.01533 -0.01000 0.00010 0.37252 53 A28 0.01267 0.00471 -0.00132 0.37262 54 A29 0.01161 -0.01097 0.00035 0.37385 55 A30 -0.00354 -0.00406 -0.00294 0.37436 56 A31 0.01519 -0.00453 -0.00761 0.37670 57 A32 -0.01594 0.00169 -0.00255 0.37733 58 A33 0.00138 0.00092 0.00617 0.44428 59 A34 0.07207 -0.05720 0.00051 0.44962 60 A35 0.02311 -0.01494 0.00572 0.53905 61 A36 -0.04487 -0.02350 0.00181 0.59627 62 A37 -0.04248 0.02272 -0.01502 0.80953 63 A38 0.01028 0.00646 0.01201 1.01327 64 A39 0.01476 0.01475 0.000001000.00000 65 A40 0.00901 -0.03110 0.000001000.00000 66 A41 -0.03654 -0.01301 0.000001000.00000 67 A42 0.06288 -0.08157 0.000001000.00000 68 A43 0.02220 0.01014 0.000001000.00000 69 A44 -0.04081 0.03967 0.000001000.00000 70 A45 -0.00425 0.02127 0.000001000.00000 71 A46 -0.00920 -0.00203 0.000001000.00000 72 A47 -0.00280 0.01261 0.000001000.00000 73 A48 0.01119 -0.01250 0.000001000.00000 74 A49 0.01775 -0.02546 0.000001000.00000 75 D1 0.10623 -0.09186 0.000001000.00000 76 D2 0.10636 -0.09906 0.000001000.00000 77 D3 0.09244 0.01890 0.000001000.00000 78 D4 0.09256 0.01170 0.000001000.00000 79 D5 0.11288 -0.04937 0.000001000.00000 80 D6 0.11300 -0.05658 0.000001000.00000 81 D7 -0.00238 0.09410 0.000001000.00000 82 D8 0.00566 0.07358 0.000001000.00000 83 D9 -0.00476 0.07764 0.000001000.00000 84 D10 0.02310 -0.00746 0.000001000.00000 85 D11 0.03113 -0.02798 0.000001000.00000 86 D12 0.02072 -0.02392 0.000001000.00000 87 D13 0.00742 0.04096 0.000001000.00000 88 D14 0.01546 0.02044 0.000001000.00000 89 D15 0.00504 0.02451 0.000001000.00000 90 D16 -0.08626 0.00517 0.000001000.00000 91 D17 -0.07841 0.00986 0.000001000.00000 92 D18 -0.08285 0.00348 0.000001000.00000 93 D19 -0.07959 -0.01235 0.000001000.00000 94 D20 -0.07173 -0.00766 0.000001000.00000 95 D21 -0.07618 -0.01404 0.000001000.00000 96 D22 -0.10987 -0.01779 0.000001000.00000 97 D23 -0.10202 -0.01311 0.000001000.00000 98 D24 -0.10646 -0.01948 0.000001000.00000 99 D25 -0.10523 -0.00507 0.000001000.00000 100 D26 -0.10241 -0.03707 0.000001000.00000 101 D27 -0.10511 0.00021 0.000001000.00000 102 D28 -0.10228 -0.03180 0.000001000.00000 103 D29 0.06220 0.09477 0.000001000.00000 104 D30 0.09091 -0.01388 0.000001000.00000 105 D31 0.05733 0.04309 0.000001000.00000 106 D32 0.05994 0.13264 0.000001000.00000 107 D33 0.08865 0.02399 0.000001000.00000 108 D34 0.05506 0.08096 0.000001000.00000 109 D35 0.03607 -0.08205 0.000001000.00000 110 D36 0.03292 -0.06764 0.000001000.00000 111 D37 0.03014 -0.07184 0.000001000.00000 112 D38 0.02073 0.02514 0.000001000.00000 113 D39 0.01759 0.03954 0.000001000.00000 114 D40 0.01481 0.03534 0.000001000.00000 115 D41 0.04988 -0.03748 0.000001000.00000 116 D42 0.04674 -0.02308 0.000001000.00000 117 D43 0.04396 -0.02728 0.000001000.00000 118 D44 -0.07259 -0.00808 0.000001000.00000 119 D45 -0.08468 -0.00809 0.000001000.00000 120 D46 -0.08407 -0.01538 0.000001000.00000 121 D47 -0.07491 0.01042 0.000001000.00000 122 D48 -0.08700 0.01041 0.000001000.00000 123 D49 -0.08639 0.00312 0.000001000.00000 124 D50 -0.09647 -0.01810 0.000001000.00000 125 D51 -0.10855 -0.01811 0.000001000.00000 126 D52 -0.10794 -0.02540 0.000001000.00000 127 D53 -0.03568 -0.00738 0.000001000.00000 128 D54 -0.04426 0.01735 0.000001000.00000 129 D55 -0.03427 0.00856 0.000001000.00000 130 D56 -0.03275 -0.01473 0.000001000.00000 131 D57 -0.04133 0.01000 0.000001000.00000 132 D58 -0.03134 0.00121 0.000001000.00000 133 D59 -0.02870 -0.01550 0.000001000.00000 134 D60 -0.03728 0.00923 0.000001000.00000 135 D61 -0.02729 0.00044 0.000001000.00000 136 D62 -0.06852 -0.00621 0.000001000.00000 137 D63 -0.02864 -0.03837 0.000001000.00000 138 D64 -0.06100 0.05422 0.000001000.00000 139 D65 -0.07911 0.02421 0.000001000.00000 140 D66 -0.03923 -0.00795 0.000001000.00000 141 D67 -0.07159 0.08464 0.000001000.00000 142 D68 0.10166 0.04800 0.000001000.00000 143 D69 0.10883 0.02430 0.000001000.00000 144 D70 0.05013 -0.02603 0.000001000.00000 145 D71 0.02126 -0.04793 0.000001000.00000 146 D72 -0.01861 0.08760 0.000001000.00000 147 D73 -0.02298 0.03524 0.000001000.00000 148 D74 -0.05185 0.01334 0.000001000.00000 149 D75 -0.09171 0.14887 0.000001000.00000 150 D76 0.01536 -0.06307 0.000001000.00000 151 D77 -0.01351 -0.08497 0.000001000.00000 152 D78 -0.05337 0.05056 0.000001000.00000 153 D79 0.11912 -0.01992 0.000001000.00000 154 D80 0.13380 0.01673 0.000001000.00000 155 D81 0.11795 0.01565 0.000001000.00000 156 D82 0.13263 0.05230 0.000001000.00000 157 D83 0.16988 -0.12046 0.000001000.00000 158 D84 0.18456 -0.08382 0.000001000.00000 159 D85 -0.13481 -0.03998 0.000001000.00000 160 D86 -0.14679 -0.06771 0.000001000.00000 RFO step: Lambda0=5.465051435D-05 Lambda=-4.27072329D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04057383 RMS(Int)= 0.00070970 Iteration 2 RMS(Cart)= 0.00087673 RMS(Int)= 0.00025945 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00025945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62528 0.00257 0.00000 0.01113 0.01113 2.63641 R2 2.78431 0.01194 0.00000 0.03447 0.03445 2.81876 R3 2.07830 0.00210 0.00000 0.00475 0.00475 2.08305 R4 4.15281 0.00314 0.00000 -0.04565 -0.04572 4.10709 R5 2.64958 -0.00373 0.00000 -0.01100 -0.01100 2.63858 R6 2.07690 0.00037 0.00000 0.00070 0.00070 2.07760 R7 2.62590 0.00364 0.00000 0.01129 0.01130 2.63720 R8 2.07938 -0.00069 0.00000 -0.00171 -0.00171 2.07767 R9 2.83824 -0.00567 0.00000 -0.02088 -0.02091 2.81734 R10 2.08586 -0.00096 0.00000 -0.00241 -0.00241 2.08345 R11 4.06142 0.00337 0.00000 0.03049 0.03058 4.09200 R12 2.88364 -0.00247 0.00000 -0.00885 -0.00890 2.87474 R13 2.12863 -0.00174 0.00000 -0.00413 -0.00413 2.12450 R14 2.13163 -0.00196 0.00000 -0.00418 -0.00418 2.12745 R15 2.11943 0.00130 0.00000 0.00386 0.00386 2.12329 R16 2.12950 0.00053 0.00000 -0.00104 -0.00104 2.12847 R17 2.82957 -0.00819 0.00000 -0.02067 -0.02071 2.80886 R18 2.66641 -0.00070 0.00000 -0.00217 -0.00218 2.66423 R19 2.30804 -0.00159 0.00000 -0.00242 -0.00242 2.30562 R20 2.65949 0.00176 0.00000 0.00651 0.00656 2.66604 R21 2.06502 -0.00094 0.00000 -0.00035 -0.00035 2.06467 R22 2.82664 -0.00387 0.00000 -0.01700 -0.01695 2.80969 R23 2.06785 -0.00134 0.00000 -0.00388 -0.00388 2.06397 R24 2.65567 0.00336 0.00000 0.00992 0.00995 2.66562 R25 2.29225 0.01920 0.00000 0.01769 0.01769 2.30994 A1 2.08853 -0.00083 0.00000 -0.00384 -0.00370 2.08483 A2 2.09378 -0.00038 0.00000 0.00308 0.00304 2.09682 A3 1.65650 0.00079 0.00000 -0.01048 -0.01075 1.64575 A4 2.03804 0.00117 0.00000 -0.00754 -0.00786 2.03018 A5 1.70371 -0.00062 0.00000 0.01943 0.01928 1.72299 A6 1.68439 -0.00012 0.00000 0.01374 0.01414 1.69853 A7 2.06919 -0.00162 0.00000 -0.00689 -0.00711 2.06209 A8 2.10568 0.00119 0.00000 0.00278 0.00279 2.10847 A9 2.10007 0.00041 0.00000 0.00180 0.00180 2.10188 A10 2.05559 0.00171 0.00000 0.00424 0.00407 2.05966 A11 2.10111 -0.00123 0.00000 0.00025 0.00027 2.10138 A12 2.11092 -0.00048 0.00000 -0.00307 -0.00298 2.10794 A13 2.08970 0.00086 0.00000 0.00205 0.00210 2.09179 A14 2.11826 -0.00054 0.00000 -0.00977 -0.00970 2.10856 A15 1.57943 0.00001 0.00000 0.01597 0.01586 1.59529 A16 2.00474 -0.00041 0.00000 0.00931 0.00921 2.01396 A17 1.76548 0.00113 0.00000 -0.00544 -0.00566 1.75982 A18 1.72393 -0.00088 0.00000 -0.01595 -0.01562 1.70832 A19 1.98830 0.00176 0.00000 -0.00192 -0.00203 1.98626 A20 1.91868 -0.00053 0.00000 0.00300 0.00299 1.92167 A21 1.87541 -0.00076 0.00000 -0.00308 -0.00302 1.87239 A22 1.91928 -0.00036 0.00000 -0.00023 -0.00025 1.91903 A23 1.90677 -0.00075 0.00000 -0.00260 -0.00253 1.90424 A24 1.84976 0.00053 0.00000 0.00526 0.00525 1.85500 A25 1.97424 -0.00193 0.00000 0.00061 0.00047 1.97471 A26 1.92646 0.00170 0.00000 0.00190 0.00197 1.92843 A27 1.86224 0.00136 0.00000 0.01123 0.01119 1.87343 A28 1.93171 -0.00025 0.00000 -0.00946 -0.00957 1.92215 A29 1.90250 -0.00012 0.00000 0.00211 0.00224 1.90474 A30 1.86180 -0.00066 0.00000 -0.00599 -0.00602 1.85577 A31 1.91241 -0.00216 0.00000 -0.00909 -0.00943 1.90298 A32 2.35553 -0.00108 0.00000 -0.00225 -0.00280 2.35273 A33 2.01256 0.00333 0.00000 0.01526 0.01473 2.02728 A34 1.81279 0.00035 0.00000 -0.02007 -0.01992 1.79287 A35 1.85859 -0.00067 0.00000 0.01412 0.01358 1.87217 A36 1.48882 0.00023 0.00000 0.03914 0.03956 1.52838 A37 1.86258 0.00135 0.00000 0.00252 0.00271 1.86529 A38 2.10084 -0.00163 0.00000 -0.00946 -0.00959 2.09125 A39 2.21876 0.00022 0.00000 -0.01169 -0.01253 2.20624 A40 1.88034 -0.00046 0.00000 -0.00817 -0.00906 1.87127 A41 1.65003 -0.00041 0.00000 0.03487 0.03521 1.68524 A42 1.66269 -0.00047 0.00000 -0.05774 -0.05740 1.60528 A43 1.86135 0.00256 0.00000 0.01028 0.01032 1.87167 A44 2.17896 -0.00025 0.00000 0.01389 0.01291 2.19187 A45 2.11134 -0.00164 0.00000 -0.00315 -0.00308 2.10826 A46 1.91738 -0.00599 0.00000 -0.01894 -0.01915 1.89823 A47 2.35140 0.00008 0.00000 0.00303 0.00243 2.35383 A48 2.01247 0.00597 0.00000 0.01923 0.01863 2.03109 A49 1.87075 0.00426 0.00000 0.01525 0.01556 1.88631 D1 0.63532 -0.00125 0.00000 -0.02185 -0.02174 0.61358 D2 -2.64340 -0.00134 0.00000 -0.04088 -0.04098 -2.68439 D3 -2.89152 -0.00109 0.00000 -0.04787 -0.04773 -2.93924 D4 0.11294 -0.00118 0.00000 -0.06689 -0.06697 0.04597 D5 -1.13887 -0.00083 0.00000 -0.03750 -0.03708 -1.17596 D6 1.86558 -0.00092 0.00000 -0.05653 -0.05632 1.80926 D7 -0.61014 0.00003 0.00000 0.00043 0.00042 -0.60971 D8 -2.78519 0.00048 0.00000 0.01098 0.01115 -2.77404 D9 1.48163 -0.00036 0.00000 0.01086 0.01101 1.49264 D10 2.90471 0.00020 0.00000 0.02336 0.02313 2.92783 D11 0.72966 0.00065 0.00000 0.03391 0.03385 0.76351 D12 -1.28671 -0.00019 0.00000 0.03379 0.03371 -1.25300 D13 1.13710 0.00039 0.00000 -0.00109 -0.00153 1.13558 D14 -1.03795 0.00084 0.00000 0.00946 0.00920 -1.02875 D15 -3.05431 0.00000 0.00000 0.00934 0.00906 -3.04525 D16 2.82654 0.00213 0.00000 0.05759 0.05767 2.88421 D17 0.86372 0.00075 0.00000 0.05776 0.05796 0.92168 D18 -1.35968 0.00052 0.00000 0.05618 0.05587 -1.30381 D19 0.71749 0.00294 0.00000 0.06020 0.06032 0.77781 D20 -1.24534 0.00155 0.00000 0.06037 0.06062 -1.18472 D21 2.81445 0.00132 0.00000 0.05878 0.05853 2.87298 D22 -1.34559 0.00188 0.00000 0.06112 0.06109 -1.28450 D23 2.97477 0.00049 0.00000 0.06129 0.06138 3.03615 D24 0.75137 0.00026 0.00000 0.05970 0.05929 0.81067 D25 -0.02851 0.00046 0.00000 0.03050 0.03039 0.00188 D26 2.92619 0.00044 0.00000 0.03860 0.03834 2.96453 D27 -3.03342 0.00049 0.00000 0.04938 0.04947 -2.98395 D28 -0.07872 0.00047 0.00000 0.05748 0.05742 -0.02130 D29 -0.55841 -0.00135 0.00000 -0.03374 -0.03393 -0.59234 D30 2.99789 -0.00101 0.00000 -0.04041 -0.04061 2.95728 D31 1.24212 0.00009 0.00000 -0.03037 -0.03081 1.21132 D32 2.77118 -0.00125 0.00000 -0.04226 -0.04228 2.72890 D33 0.04430 -0.00092 0.00000 -0.04893 -0.04896 -0.00466 D34 -1.71147 0.00019 0.00000 -0.03889 -0.03916 -1.75062 D35 0.53126 0.00002 0.00000 0.01291 0.01291 0.54417 D36 2.69429 0.00043 0.00000 0.01353 0.01342 2.70771 D37 -1.58350 0.00038 0.00000 0.01961 0.01951 -1.56399 D38 -2.99925 -0.00036 0.00000 0.01491 0.01501 -2.98424 D39 -0.83621 0.00006 0.00000 0.01553 0.01552 -0.82069 D40 1.16918 0.00000 0.00000 0.02161 0.02161 1.19080 D41 -1.16259 -0.00090 0.00000 -0.00326 -0.00302 -1.16561 D42 1.00044 -0.00049 0.00000 -0.00265 -0.00251 0.99793 D43 3.00584 -0.00054 0.00000 0.00343 0.00358 3.00942 D44 -1.20554 0.00086 0.00000 0.05655 0.05627 -1.14928 D45 -3.10958 -0.00163 0.00000 0.03441 0.03417 -3.07542 D46 1.04923 0.00018 0.00000 0.04079 0.04135 1.09058 D47 0.89718 0.00189 0.00000 0.06170 0.06139 0.95858 D48 -1.00686 -0.00060 0.00000 0.03956 0.03930 -0.96756 D49 -3.13123 0.00120 0.00000 0.04594 0.04648 -3.08475 D50 2.95055 0.00151 0.00000 0.06519 0.06495 3.01550 D51 1.04651 -0.00098 0.00000 0.04305 0.04285 1.08936 D52 -1.07786 0.00082 0.00000 0.04943 0.05004 -1.02782 D53 0.03988 0.00005 0.00000 0.00169 0.00161 0.04149 D54 2.21207 0.00065 0.00000 -0.00270 -0.00282 2.20925 D55 -2.02867 -0.00037 0.00000 -0.01419 -0.01429 -2.04296 D56 -2.12283 -0.00028 0.00000 -0.00067 -0.00065 -2.12348 D57 0.04936 0.00033 0.00000 -0.00506 -0.00508 0.04428 D58 2.09180 -0.00069 0.00000 -0.01655 -0.01654 2.07526 D59 2.13709 -0.00029 0.00000 -0.00539 -0.00538 2.13171 D60 -1.97391 0.00031 0.00000 -0.00977 -0.00981 -1.98371 D61 0.06854 -0.00070 0.00000 -0.02126 -0.02127 0.04727 D62 -1.95783 0.00013 0.00000 -0.00513 -0.00469 -1.96253 D63 0.00211 0.00006 0.00000 0.00305 0.00298 0.00508 D64 2.70766 0.00009 0.00000 -0.03715 -0.03720 2.67046 D65 1.26913 -0.00128 0.00000 -0.06797 -0.06750 1.20163 D66 -3.05412 -0.00135 0.00000 -0.05979 -0.05983 -3.11395 D67 -0.34856 -0.00132 0.00000 -0.09999 -0.10001 -0.44857 D68 -0.01612 0.00018 0.00000 -0.00197 -0.00193 -0.01805 D69 3.05869 0.00110 0.00000 0.04651 0.04702 3.10571 D70 0.18594 0.00009 0.00000 -0.05787 -0.05794 0.12800 D71 1.94012 0.00044 0.00000 -0.01818 -0.01816 1.92196 D72 -1.73182 0.00128 0.00000 0.01912 0.01968 -1.71214 D73 -1.74227 -0.00059 0.00000 -0.04239 -0.04246 -1.78473 D74 0.01191 -0.00025 0.00000 -0.00271 -0.00268 0.00923 D75 2.62316 0.00059 0.00000 0.03460 0.03516 2.65832 D76 1.87397 -0.00005 0.00000 0.00025 -0.00022 1.87375 D77 -2.65503 0.00030 0.00000 0.03993 0.03955 -2.61548 D78 -0.04378 0.00114 0.00000 0.07723 0.07739 0.03361 D79 1.89800 0.00035 0.00000 0.00741 0.00719 1.90519 D80 -1.17126 -0.00110 0.00000 -0.05510 -0.05526 -1.22652 D81 -0.02257 0.00048 0.00000 0.00199 0.00195 -0.02061 D82 -3.09183 -0.00097 0.00000 -0.06052 -0.06049 3.13086 D83 -2.65875 -0.00075 0.00000 -0.03961 -0.03932 -2.69807 D84 0.55517 -0.00220 0.00000 -0.10212 -0.10177 0.45340 D85 0.02369 -0.00040 0.00000 0.00006 0.00006 0.02375 D86 3.10846 0.00058 0.00000 0.04879 0.04907 -3.12566 Item Value Threshold Converged? Maximum Force 0.019198 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.182871 0.001800 NO RMS Displacement 0.040515 0.001200 NO Predicted change in Energy=-2.461056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.276860 -0.866979 0.965463 2 6 0 -3.013403 -0.847723 0.374119 3 6 0 -2.452430 0.391461 0.058965 4 6 0 -3.188762 1.538960 0.356629 5 6 0 -4.676124 1.512649 0.257851 6 6 0 -5.288174 0.155002 0.568294 7 1 0 -2.414313 -1.766245 0.295830 8 1 0 -4.670043 -1.800252 1.400753 9 1 0 -2.728181 2.538475 0.290468 10 1 0 -5.121890 2.296892 0.928790 11 1 0 -4.946625 1.806800 -0.794634 12 1 0 -6.075800 0.258474 1.362905 13 1 0 -5.813560 -0.231763 -0.349865 14 1 0 -1.400123 0.463043 -0.251408 15 6 0 -4.876210 0.449428 3.468227 16 6 0 -3.601905 0.041142 2.821085 17 6 0 -2.916561 1.226779 2.482043 18 6 0 -3.759508 2.366548 2.930382 19 8 0 -4.943441 1.857228 3.503659 20 1 0 -3.148585 -0.920604 3.072605 21 1 0 -1.832786 1.332292 2.397111 22 8 0 -3.651073 3.583707 2.899617 23 8 0 -5.816746 -0.146630 3.966931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395128 0.000000 3 C 2.394567 1.396277 0.000000 4 C 2.709830 2.393181 1.395544 0.000000 5 C 2.514509 2.889553 2.498286 1.490870 0.000000 6 C 1.491625 2.493541 2.890809 2.523425 1.521245 7 H 2.173976 1.099418 2.171003 3.395269 3.983514 8 H 1.102302 2.169272 3.394378 3.799306 3.504507 9 H 3.801466 3.399219 2.176994 1.102516 2.201787 10 H 3.274981 3.826484 3.393122 2.153790 1.124235 11 H 3.270416 3.485660 2.992127 2.118307 1.125798 12 H 2.158887 3.402888 3.853149 3.314699 2.180182 13 H 2.120150 2.957100 3.442781 3.244096 2.169344 14 H 3.394900 2.170729 1.099457 2.174060 3.477528 15 C 2.890671 3.837467 4.183436 3.703593 3.387769 16 C 2.173381 2.669094 3.012196 2.913364 3.144749 17 C 2.921344 2.959102 2.604704 2.165395 2.850406 18 C 3.818934 4.174050 3.722158 2.763124 2.951567 19 O 3.782602 4.564629 4.496613 3.617180 3.274975 20 H 2.390801 2.702853 3.359788 3.664369 4.022056 21 H 3.586071 3.199816 2.595390 2.458648 3.562798 22 O 4.892971 5.140266 4.438072 3.295680 3.509834 23 O 3.449487 4.610701 5.184627 4.773028 4.220366 6 7 8 9 10 6 C 0.000000 7 H 3.467638 0.000000 8 H 2.213164 2.512037 0.000000 9 H 3.508803 4.316151 4.881405 0.000000 10 H 2.178371 4.923484 4.148916 2.489109 0.000000 11 H 2.168563 4.513133 4.231672 2.575711 1.800305 12 H 1.123596 4.317943 2.493179 4.189879 2.292062 13 H 1.126336 3.785029 2.613896 4.195689 2.916755 14 H 3.985441 2.509537 4.306334 2.522853 4.313632 15 C 2.943809 4.586311 3.062354 4.367642 3.149955 16 C 2.816298 3.324747 2.559100 3.661160 3.313539 17 C 3.230432 3.740318 3.661530 2.561061 2.901933 18 C 3.578717 5.082361 4.531121 2.839426 2.422253 19 O 3.410687 5.460423 4.227780 3.961827 2.618224 20 H 3.465018 2.994119 2.425635 4.458952 4.340755 21 H 4.082927 3.788732 4.342302 2.587383 3.728890 22 O 4.457711 6.077110 5.680837 2.958360 2.775492 23 O 3.452695 5.260864 3.261083 5.501400 3.960293 11 12 13 14 15 11 H 0.000000 12 H 2.885710 0.000000 13 H 2.259454 1.800746 0.000000 14 H 3.831247 4.950739 4.468878 0.000000 15 C 4.474304 2.430608 3.990046 5.091076 0.000000 16 C 4.242551 2.879875 3.875670 3.803428 1.486386 17 C 3.897973 3.488679 4.305770 3.217862 2.327457 18 C 3.949469 3.502309 4.661585 4.394749 2.282904 19 O 4.298590 2.901910 4.468852 5.347840 1.409850 20 H 5.062333 3.589135 4.392027 4.002582 2.240133 21 H 4.484237 4.497314 5.083179 2.820895 3.345021 22 O 4.299225 4.392944 5.458323 4.973357 3.412914 23 O 5.219721 2.648049 4.317636 6.137805 1.220081 16 17 18 19 20 16 C 0.000000 17 C 1.410809 0.000000 18 C 2.333301 1.486822 0.000000 19 O 2.358770 2.355718 1.410586 0.000000 20 H 1.092574 2.239163 3.346464 3.335216 0.000000 21 H 2.230830 1.092206 2.250848 3.343080 2.695025 22 O 3.543776 2.503794 1.222367 2.239601 4.535552 23 O 2.500748 3.535847 3.409212 2.234441 2.918551 21 22 23 21 H 0.000000 22 O 2.937268 0.000000 23 O 4.530285 4.443502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474300 -1.321060 0.010939 2 6 0 -2.355182 -0.523069 -0.719566 3 6 0 -2.247410 0.863288 -0.593112 4 6 0 -1.262155 1.369329 0.255851 5 6 0 -0.896219 0.624977 1.494691 6 6 0 -1.044423 -0.883950 1.370750 7 1 0 -3.012109 -0.963127 -1.483449 8 1 0 -1.397850 -2.399772 -0.202611 9 1 0 -1.019380 2.444769 0.261382 10 1 0 0.153049 0.883204 1.804945 11 1 0 -1.568952 0.994892 2.318107 12 1 0 -0.085585 -1.391939 1.662375 13 1 0 -1.825620 -1.239333 2.100180 14 1 0 -2.803169 1.528522 -1.269427 15 6 0 1.400115 -1.155804 -0.246759 16 6 0 0.280174 -0.692457 -1.107214 17 6 0 0.305667 0.717994 -1.088259 18 6 0 1.447427 1.126531 -0.227957 19 8 0 2.072156 -0.032773 0.277491 20 1 0 -0.072927 -1.323711 -1.926089 21 1 0 -0.055006 1.370956 -1.886049 22 8 0 1.925158 2.196456 0.120203 23 8 0 1.848361 -2.246074 0.067862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193890 0.8816367 0.6751762 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5732861727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008543 0.002534 0.003601 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499201959645E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001418759 0.001072672 -0.000211867 2 6 -0.000492554 -0.000240814 0.000085911 3 6 -0.000723230 0.000350652 0.000302726 4 6 0.000436886 -0.000764047 -0.000027568 5 6 0.000400160 0.000651836 -0.000163377 6 6 0.001525641 -0.001434307 0.000309937 7 1 0.000170566 0.000108554 0.000619124 8 1 -0.000640753 0.000406727 -0.000446192 9 1 0.000682571 -0.000291039 0.000228396 10 1 0.000012843 0.000064690 0.000038622 11 1 -0.000005666 0.000101102 -0.000208174 12 1 0.000240389 -0.000179875 0.000166993 13 1 0.000014373 -0.000135256 0.000185413 14 1 -0.000135235 0.000079400 -0.000574333 15 6 0.000538638 0.000805217 0.000362394 16 6 0.002027220 -0.001242943 -0.001493051 17 6 -0.000411282 0.000039068 -0.000027030 18 6 -0.001241775 0.002344268 0.000280758 19 8 -0.000139152 0.001966392 0.000323956 20 1 0.001069558 0.000263009 0.000222798 21 1 0.000093959 0.000554463 -0.000517220 22 8 -0.000784385 -0.004413276 0.000616933 23 8 -0.001220013 -0.000106491 -0.000075150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004413276 RMS 0.000905427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004479583 RMS 0.000535608 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 28 29 33 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10302 -0.00012 0.00379 0.00772 0.00860 Eigenvalues --- 0.01201 0.01581 0.01916 0.02112 0.02581 Eigenvalues --- 0.02794 0.03382 0.03476 0.03501 0.03981 Eigenvalues --- 0.04329 0.04871 0.05036 0.05156 0.06576 Eigenvalues --- 0.07050 0.07482 0.07622 0.07802 0.08714 Eigenvalues --- 0.09043 0.09062 0.09873 0.10089 0.10662 Eigenvalues --- 0.11941 0.13477 0.14215 0.14818 0.15764 Eigenvalues --- 0.16133 0.20445 0.23012 0.24780 0.25033 Eigenvalues --- 0.25993 0.28022 0.30256 0.31872 0.34968 Eigenvalues --- 0.35821 0.37108 0.37207 0.37231 0.37235 Eigenvalues --- 0.37249 0.37252 0.37266 0.37395 0.37441 Eigenvalues --- 0.37709 0.37813 0.44571 0.45021 0.53956 Eigenvalues --- 0.59708 0.81313 1.015051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60003 0.57130 -0.15616 0.14829 -0.14146 R1 D32 R5 D83 D2 1 -0.13642 0.13272 0.11918 -0.11639 -0.09817 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15021 -0.13642 0.00010 -0.10302 2 R2 -0.05293 -0.02932 -0.00185 -0.00012 3 R3 -0.00177 -0.00280 0.00096 0.00379 4 R4 -0.40897 0.57130 -0.00047 0.00772 5 R5 -0.08594 0.11918 -0.00106 0.00860 6 R6 -0.00161 -0.00161 -0.00012 0.01201 7 R7 0.05790 -0.15616 -0.00002 0.01581 8 R8 -0.00162 -0.00111 -0.00002 0.01916 9 R9 0.05567 -0.03196 0.00014 0.02112 10 R10 -0.00178 -0.00315 -0.00019 0.02581 11 R11 -0.44640 0.60003 0.00004 0.02794 12 R12 0.00806 -0.01566 0.00001 0.03382 13 R13 -0.00298 -0.00131 0.00006 0.03476 14 R14 -0.00306 0.00149 0.00009 0.03501 15 R15 -0.00294 0.00353 0.00021 0.03981 16 R16 -0.00309 0.00401 0.00014 0.04329 17 R17 0.00897 -0.01513 -0.00010 0.04871 18 R18 0.02067 -0.01335 0.00001 0.05036 19 R19 0.00210 -0.00070 0.00001 0.05156 20 R20 0.10465 -0.14146 0.00005 0.06576 21 R21 -0.00124 -0.00600 -0.00003 0.07050 22 R22 -0.01339 -0.00560 0.00005 0.07482 23 R23 -0.00122 -0.01282 0.00007 0.07622 24 R24 0.00178 -0.00731 -0.00026 0.07802 25 R25 0.00198 0.00185 -0.00008 0.08714 26 A1 -0.00714 0.02988 0.00011 0.09043 27 A2 -0.02718 -0.00940 0.00012 0.09062 28 A3 0.01461 -0.03923 -0.00020 0.09873 29 A4 0.03039 0.01845 -0.00009 0.10089 30 A5 -0.01564 -0.02133 -0.00005 0.10662 31 A6 0.00938 -0.03712 -0.00010 0.11941 32 A7 0.04016 0.01173 -0.00001 0.13477 33 A8 -0.02162 0.00567 -0.00051 0.14215 34 A9 -0.01834 -0.01819 -0.00003 0.14818 35 A10 -0.04594 0.00530 -0.00001 0.15764 36 A11 0.02055 -0.03077 0.00008 0.16133 37 A12 0.02508 0.01978 0.00000 0.20445 38 A13 0.00218 0.02936 -0.00154 0.23012 39 A14 0.02303 0.01851 -0.00134 0.24780 40 A15 -0.01670 -0.02660 -0.00056 0.25033 41 A16 -0.02935 -0.00935 -0.00041 0.25993 42 A17 0.00047 -0.03435 -0.00061 0.28022 43 A18 0.02962 -0.03578 -0.00039 0.30256 44 A19 0.03994 0.01904 -0.00200 0.31872 45 A20 -0.01621 -0.00705 0.00011 0.34968 46 A21 -0.00821 -0.00918 -0.00155 0.35821 47 A22 -0.01448 0.00417 0.00043 0.37108 48 A23 -0.01027 -0.01216 -0.00004 0.37207 49 A24 0.00746 0.00377 0.00003 0.37231 50 A25 -0.04351 0.00480 0.00015 0.37235 51 A26 0.01275 0.01272 0.00012 0.37249 52 A27 0.01283 -0.00895 -0.00003 0.37252 53 A28 0.01216 0.00534 0.00033 0.37266 54 A29 0.01209 -0.01113 0.00034 0.37395 55 A30 -0.00391 -0.00414 0.00011 0.37441 56 A31 0.01450 -0.00481 0.00030 0.37709 57 A32 -0.01251 0.00172 0.00162 0.37813 58 A33 -0.00187 0.00263 -0.00124 0.44571 59 A34 0.06946 -0.05375 0.00046 0.45021 60 A35 0.02331 -0.01606 -0.00100 0.53956 61 A36 -0.05034 -0.02721 -0.00104 0.59708 62 A37 -0.04201 0.02299 0.00385 0.81313 63 A38 0.00974 0.00712 -0.00249 1.01505 64 A39 0.01707 0.01858 0.000001000.00000 65 A40 0.00985 -0.03081 0.000001000.00000 66 A41 -0.04111 -0.01421 0.000001000.00000 67 A42 0.05932 -0.07873 0.000001000.00000 68 A43 0.02139 0.01100 0.000001000.00000 69 A44 -0.03605 0.03521 0.000001000.00000 70 A45 -0.00336 0.01831 0.000001000.00000 71 A46 -0.00898 -0.00307 0.000001000.00000 72 A47 -0.00023 0.01283 0.000001000.00000 73 A48 0.00907 -0.01005 0.000001000.00000 74 A49 0.01851 -0.02512 0.000001000.00000 75 D1 0.09747 -0.09083 0.000001000.00000 76 D2 0.09732 -0.09817 0.000001000.00000 77 D3 0.09377 0.02039 0.000001000.00000 78 D4 0.09362 0.01306 0.000001000.00000 79 D5 0.10846 -0.04867 0.000001000.00000 80 D6 0.10831 -0.05600 0.000001000.00000 81 D7 -0.00075 0.09375 0.000001000.00000 82 D8 0.00564 0.07341 0.000001000.00000 83 D9 -0.00363 0.07671 0.000001000.00000 84 D10 0.01568 -0.00677 0.000001000.00000 85 D11 0.02207 -0.02711 0.000001000.00000 86 D12 0.01280 -0.02381 0.000001000.00000 87 D13 0.00523 0.04242 0.000001000.00000 88 D14 0.01161 0.02209 0.000001000.00000 89 D15 0.00235 0.02539 0.000001000.00000 90 D16 -0.09766 0.00809 0.000001000.00000 91 D17 -0.08949 0.01161 0.000001000.00000 92 D18 -0.09387 0.00460 0.000001000.00000 93 D19 -0.09079 -0.01006 0.000001000.00000 94 D20 -0.08262 -0.00654 0.000001000.00000 95 D21 -0.08700 -0.01355 0.000001000.00000 96 D22 -0.12103 -0.01532 0.000001000.00000 97 D23 -0.11286 -0.01180 0.000001000.00000 98 D24 -0.11724 -0.01881 0.000001000.00000 99 D25 -0.10196 -0.00299 0.000001000.00000 100 D26 -0.10147 -0.03633 0.000001000.00000 101 D27 -0.10148 0.00210 0.000001000.00000 102 D28 -0.10098 -0.03123 0.000001000.00000 103 D29 0.06879 0.09383 0.000001000.00000 104 D30 0.08726 -0.01301 0.000001000.00000 105 D31 0.05974 0.04273 0.000001000.00000 106 D32 0.06881 0.13272 0.000001000.00000 107 D33 0.08728 0.02588 0.000001000.00000 108 D34 0.05976 0.08162 0.000001000.00000 109 D35 0.02531 -0.08040 0.000001000.00000 110 D36 0.02309 -0.06634 0.000001000.00000 111 D37 0.01901 -0.07057 0.000001000.00000 112 D38 0.01918 0.02658 0.000001000.00000 113 D39 0.01695 0.04064 0.000001000.00000 114 D40 0.01288 0.03640 0.000001000.00000 115 D41 0.04422 -0.03608 0.000001000.00000 116 D42 0.04200 -0.02202 0.000001000.00000 117 D43 0.03792 -0.02625 0.000001000.00000 118 D44 -0.08437 -0.00733 0.000001000.00000 119 D45 -0.09434 -0.00651 0.000001000.00000 120 D46 -0.09562 -0.01124 0.000001000.00000 121 D47 -0.08603 0.01165 0.000001000.00000 122 D48 -0.09600 0.01247 0.000001000.00000 123 D49 -0.09728 0.00774 0.000001000.00000 124 D50 -0.10816 -0.01738 0.000001000.00000 125 D51 -0.11812 -0.01656 0.000001000.00000 126 D52 -0.11941 -0.02129 0.000001000.00000 127 D53 -0.02892 -0.00678 0.000001000.00000 128 D54 -0.03481 0.01752 0.000001000.00000 129 D55 -0.02559 0.00909 0.000001000.00000 130 D56 -0.02570 -0.01473 0.000001000.00000 131 D57 -0.03159 0.00956 0.000001000.00000 132 D58 -0.02236 0.00113 0.000001000.00000 133 D59 -0.02060 -0.01464 0.000001000.00000 134 D60 -0.02649 0.00965 0.000001000.00000 135 D61 -0.01727 0.00123 0.000001000.00000 136 D62 -0.07585 -0.00649 0.000001000.00000 137 D63 -0.03621 -0.03851 0.000001000.00000 138 D64 -0.06007 0.05567 0.000001000.00000 139 D65 -0.08343 0.02115 0.000001000.00000 140 D66 -0.04378 -0.01087 0.000001000.00000 141 D67 -0.06765 0.08331 0.000001000.00000 142 D68 0.10689 0.04990 0.000001000.00000 143 D69 0.11267 0.02806 0.000001000.00000 144 D70 0.05879 -0.02181 0.000001000.00000 145 D71 0.02501 -0.04538 0.000001000.00000 146 D72 -0.00983 0.09050 0.000001000.00000 147 D73 -0.01160 0.03598 0.000001000.00000 148 D74 -0.04537 0.01241 0.000001000.00000 149 D75 -0.08022 0.14829 0.000001000.00000 150 D76 0.01868 -0.06235 0.000001000.00000 151 D77 -0.01509 -0.08592 0.000001000.00000 152 D78 -0.04994 0.04996 0.000001000.00000 153 D79 0.11294 -0.01825 0.000001000.00000 154 D80 0.13133 0.02073 0.000001000.00000 155 D81 0.11263 0.01753 0.000001000.00000 156 D82 0.13102 0.05651 0.000001000.00000 157 D83 0.15705 -0.11639 0.000001000.00000 158 D84 0.17543 -0.07741 0.000001000.00000 159 D85 -0.13504 -0.04225 0.000001000.00000 160 D86 -0.14962 -0.07295 0.000001000.00000 RFO step: Lambda0=9.636711857D-08 Lambda=-2.10206283D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12873318 RMS(Int)= 0.00633108 Iteration 2 RMS(Cart)= 0.00814258 RMS(Int)= 0.00231091 Iteration 3 RMS(Cart)= 0.00003639 RMS(Int)= 0.00231081 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00231081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63641 -0.00040 0.00000 -0.00468 -0.00479 2.63162 R2 2.81876 -0.00224 0.00000 -0.02007 -0.01966 2.79910 R3 2.08305 -0.00029 0.00000 -0.00145 -0.00145 2.08160 R4 4.10709 -0.00011 0.00000 -0.02843 -0.02864 4.07845 R5 2.63858 0.00019 0.00000 0.00351 0.00385 2.64243 R6 2.07760 -0.00004 0.00000 0.00012 0.00012 2.07772 R7 2.63720 -0.00076 0.00000 -0.00922 -0.00880 2.62840 R8 2.07767 0.00004 0.00000 0.00039 0.00039 2.07806 R9 2.81734 -0.00036 0.00000 -0.00603 -0.00586 2.81147 R10 2.08345 0.00001 0.00000 -0.00077 -0.00077 2.08268 R11 4.09200 -0.00021 0.00000 0.03434 0.03395 4.12595 R12 2.87474 0.00047 0.00000 0.00704 0.00776 2.88249 R13 2.12450 0.00006 0.00000 0.00014 0.00014 2.12464 R14 2.12745 0.00022 0.00000 0.00307 0.00307 2.13052 R15 2.12329 -0.00007 0.00000 0.00174 0.00174 2.12503 R16 2.12847 -0.00011 0.00000 -0.00150 -0.00150 2.12697 R17 2.80886 0.00179 0.00000 0.02440 0.02430 2.83317 R18 2.66423 0.00026 0.00000 -0.00092 -0.00092 2.66331 R19 2.30562 0.00096 0.00000 0.00504 0.00504 2.31066 R20 2.66604 -0.00074 0.00000 -0.00390 -0.00505 2.66099 R21 2.06467 0.00026 0.00000 0.00251 0.00251 2.06718 R22 2.80969 0.00080 0.00000 0.01092 0.01098 2.82067 R23 2.06397 0.00019 0.00000 0.00186 0.00186 2.06583 R24 2.66562 -0.00119 0.00000 -0.01006 -0.00996 2.65566 R25 2.30994 -0.00448 0.00000 -0.01902 -0.01902 2.29092 A1 2.08483 0.00005 0.00000 0.01065 0.01150 2.09633 A2 2.09682 0.00016 0.00000 0.01123 0.01119 2.10800 A3 1.64575 -0.00027 0.00000 -0.04826 -0.04995 1.59580 A4 2.03018 -0.00022 0.00000 -0.01965 -0.02000 2.01018 A5 1.72299 0.00018 0.00000 0.03508 0.03204 1.75504 A6 1.69853 0.00015 0.00000 0.00958 0.01371 1.71223 A7 2.06209 0.00011 0.00000 0.00075 -0.00061 2.06148 A8 2.10847 -0.00011 0.00000 -0.00360 -0.00304 2.10543 A9 2.10188 -0.00001 0.00000 -0.00084 -0.00070 2.10117 A10 2.05966 -0.00011 0.00000 0.00199 0.00112 2.06078 A11 2.10138 0.00016 0.00000 0.00185 0.00184 2.10322 A12 2.10794 -0.00004 0.00000 -0.00071 -0.00031 2.10763 A13 2.09179 -0.00014 0.00000 -0.00544 -0.00432 2.08748 A14 2.10856 0.00002 0.00000 -0.01085 -0.01115 2.09742 A15 1.59529 0.00018 0.00000 0.04724 0.04505 1.64034 A16 2.01396 0.00014 0.00000 0.01762 0.01727 2.03123 A17 1.75982 -0.00017 0.00000 -0.03784 -0.04053 1.71928 A18 1.70832 -0.00006 0.00000 -0.01569 -0.01156 1.69676 A19 1.98626 -0.00021 0.00000 -0.01130 -0.01335 1.97292 A20 1.92167 0.00000 0.00000 0.00160 0.00230 1.92398 A21 1.87239 0.00006 0.00000 0.00107 0.00166 1.87405 A22 1.91903 0.00005 0.00000 0.00437 0.00380 1.92283 A23 1.90424 0.00014 0.00000 0.00412 0.00591 1.91014 A24 1.85500 -0.00003 0.00000 0.00088 0.00055 1.85555 A25 1.97471 0.00029 0.00000 0.01548 0.01392 1.98862 A26 1.92843 -0.00030 0.00000 -0.01305 -0.01249 1.91594 A27 1.87343 -0.00016 0.00000 -0.00223 -0.00190 1.87154 A28 1.92215 0.00004 0.00000 -0.00223 -0.00295 1.91920 A29 1.90474 0.00005 0.00000 0.00230 0.00400 1.90874 A30 1.85577 0.00008 0.00000 -0.00104 -0.00131 1.85446 A31 1.90298 0.00051 0.00000 0.00772 0.00723 1.91021 A32 2.35273 0.00024 0.00000 0.00165 0.00156 2.35429 A33 2.02728 -0.00075 0.00000 -0.00863 -0.00879 2.01849 A34 1.79287 -0.00015 0.00000 -0.10700 -0.10281 1.69006 A35 1.87217 0.00014 0.00000 0.01376 0.00232 1.87449 A36 1.52838 0.00019 0.00000 0.07712 0.08237 1.61075 A37 1.86529 -0.00040 0.00000 -0.00215 -0.00159 1.86370 A38 2.09125 0.00040 0.00000 0.02483 0.02592 2.11717 A39 2.20624 -0.00008 0.00000 -0.02074 -0.02150 2.18473 A40 1.87127 0.00003 0.00000 0.01091 -0.00001 1.87126 A41 1.68524 0.00054 0.00000 0.10530 0.10956 1.79479 A42 1.60528 -0.00042 0.00000 -0.09019 -0.08567 1.51961 A43 1.87167 -0.00049 0.00000 -0.01245 -0.01253 1.85914 A44 2.19187 0.00020 0.00000 0.01471 0.01454 2.20641 A45 2.10826 0.00026 0.00000 -0.00706 -0.00597 2.10229 A46 1.89823 0.00140 0.00000 0.02260 0.02252 1.92075 A47 2.35383 -0.00003 0.00000 0.00028 0.00019 2.35402 A48 2.03109 -0.00136 0.00000 -0.02270 -0.02274 2.00836 A49 1.88631 -0.00102 0.00000 -0.01528 -0.01535 1.87096 D1 0.61358 -0.00004 0.00000 -0.03984 -0.03924 0.57435 D2 -2.68439 -0.00014 0.00000 -0.06657 -0.06799 -2.75237 D3 -2.93924 -0.00014 0.00000 -0.03829 -0.03632 -2.97557 D4 0.04597 -0.00024 0.00000 -0.06502 -0.06507 -0.01910 D5 -1.17596 -0.00010 0.00000 -0.05419 -0.04882 -1.22478 D6 1.80926 -0.00020 0.00000 -0.08092 -0.07757 1.73169 D7 -0.60971 0.00007 0.00000 0.07342 0.07288 -0.53684 D8 -2.77404 0.00003 0.00000 0.07493 0.07617 -2.69787 D9 1.49264 0.00019 0.00000 0.08427 0.08523 1.57788 D10 2.92783 0.00008 0.00000 0.06515 0.06342 2.99125 D11 0.76351 0.00004 0.00000 0.06665 0.06671 0.83021 D12 -1.25300 0.00020 0.00000 0.07599 0.07577 -1.17722 D13 1.13558 -0.00013 0.00000 0.04044 0.03629 1.17187 D14 -1.02875 -0.00017 0.00000 0.04194 0.03958 -0.98917 D15 -3.04525 -0.00001 0.00000 0.05128 0.04865 -2.99660 D16 2.88421 -0.00007 0.00000 0.16839 0.16904 3.05325 D17 0.92168 0.00038 0.00000 0.21161 0.21142 1.13309 D18 -1.30381 0.00038 0.00000 0.20341 0.20152 -1.10228 D19 0.77781 -0.00009 0.00000 0.16195 0.16348 0.94129 D20 -1.18472 0.00036 0.00000 0.20517 0.20586 -0.97886 D21 2.87298 0.00036 0.00000 0.19698 0.19597 3.06895 D22 -1.28450 0.00006 0.00000 0.17201 0.17294 -1.11156 D23 3.03615 0.00051 0.00000 0.21523 0.21532 -3.03172 D24 0.81067 0.00051 0.00000 0.20704 0.20543 1.01609 D25 0.00188 0.00016 0.00000 0.01207 0.01207 0.01395 D26 2.96453 0.00021 0.00000 0.03154 0.02947 2.99400 D27 -2.98395 0.00027 0.00000 0.03896 0.04096 -2.94299 D28 -0.02130 0.00031 0.00000 0.05843 0.05837 0.03706 D29 -0.59234 -0.00004 0.00000 -0.02339 -0.02436 -0.61670 D30 2.95728 -0.00012 0.00000 -0.03117 -0.03341 2.92387 D31 1.21132 -0.00016 0.00000 -0.04019 -0.04550 1.16582 D32 2.72890 -0.00011 0.00000 -0.04321 -0.04204 2.68687 D33 -0.00466 -0.00019 0.00000 -0.05099 -0.05109 -0.05575 D34 -1.75062 -0.00023 0.00000 -0.06001 -0.06318 -1.81381 D35 0.54417 0.00010 0.00000 0.05839 0.05866 0.60282 D36 2.70771 0.00001 0.00000 0.05705 0.05563 2.76334 D37 -1.56399 0.00000 0.00000 0.05951 0.05840 -1.50559 D38 -2.98424 0.00015 0.00000 0.05968 0.06120 -2.92304 D39 -0.82069 0.00006 0.00000 0.05835 0.05817 -0.76252 D40 1.19080 0.00006 0.00000 0.06081 0.06094 1.25173 D41 -1.16561 0.00003 0.00000 0.02685 0.03107 -1.13454 D42 0.99793 -0.00006 0.00000 0.02551 0.02805 1.02598 D43 3.00942 -0.00006 0.00000 0.02797 0.03081 3.04023 D44 -1.14928 0.00037 0.00000 0.20989 0.20969 -0.93959 D45 -3.07542 0.00068 0.00000 0.18137 0.17964 -2.89577 D46 1.09058 0.00042 0.00000 0.19093 0.19222 1.28280 D47 0.95858 0.00025 0.00000 0.21011 0.20912 1.16770 D48 -0.96756 0.00056 0.00000 0.18159 0.17907 -0.78849 D49 -3.08475 0.00030 0.00000 0.19115 0.19165 -2.89310 D50 3.01550 0.00033 0.00000 0.21432 0.21433 -3.05335 D51 1.08936 0.00064 0.00000 0.18580 0.18429 1.27365 D52 -1.02782 0.00038 0.00000 0.19536 0.19686 -0.83096 D53 0.04149 -0.00003 0.00000 -0.07823 -0.07818 -0.03669 D54 2.20925 -0.00018 0.00000 -0.08569 -0.08667 2.12258 D55 -2.04296 -0.00004 0.00000 -0.08688 -0.08762 -2.13058 D56 -2.12348 0.00008 0.00000 -0.07541 -0.07436 -2.19783 D57 0.04428 -0.00007 0.00000 -0.08288 -0.08284 -0.03856 D58 2.07526 0.00007 0.00000 -0.08407 -0.08380 1.99146 D59 2.13171 0.00001 0.00000 -0.08131 -0.08062 2.05109 D60 -1.98371 -0.00014 0.00000 -0.08877 -0.08911 -2.07282 D61 0.04727 0.00001 0.00000 -0.08997 -0.09006 -0.04279 D62 -1.96253 -0.00011 0.00000 0.02288 0.02936 -1.93317 D63 0.00508 -0.00016 0.00000 -0.00797 -0.00911 -0.00403 D64 2.67046 -0.00036 0.00000 -0.01176 -0.01149 2.65898 D65 1.20163 -0.00020 0.00000 -0.02125 -0.01595 1.18567 D66 -3.11395 -0.00025 0.00000 -0.05210 -0.05442 3.11481 D67 -0.44857 -0.00045 0.00000 -0.05589 -0.05680 -0.50537 D68 -0.01805 0.00008 0.00000 0.01622 0.01811 0.00006 D69 3.10571 0.00017 0.00000 0.05120 0.05382 -3.12365 D70 0.12800 -0.00054 0.00000 -0.23625 -0.23631 -0.10831 D71 1.92196 -0.00011 0.00000 -0.11926 -0.11844 1.80352 D72 -1.71214 -0.00011 0.00000 -0.13254 -0.12971 -1.84185 D73 -1.78473 -0.00026 0.00000 -0.12003 -0.12106 -1.90579 D74 0.00923 0.00017 0.00000 -0.00304 -0.00318 0.00605 D75 2.65832 0.00017 0.00000 -0.01632 -0.01446 2.64386 D76 1.87375 -0.00020 0.00000 -0.13264 -0.13571 1.73804 D77 -2.61548 0.00022 0.00000 -0.01565 -0.01783 -2.63331 D78 0.03361 0.00022 0.00000 -0.02893 -0.02911 0.00450 D79 1.90519 -0.00003 0.00000 0.06081 0.05360 1.95879 D80 -1.22652 -0.00006 0.00000 0.03708 0.03096 -1.19556 D81 -0.02061 -0.00015 0.00000 0.01273 0.01428 -0.00634 D82 3.13086 -0.00018 0.00000 -0.01100 -0.00836 3.12250 D83 -2.69807 -0.00014 0.00000 0.01774 0.01761 -2.68046 D84 0.45340 -0.00017 0.00000 -0.00599 -0.00503 0.44837 D85 0.02375 0.00003 0.00000 -0.01781 -0.01997 0.00378 D86 -3.12566 0.00006 0.00000 0.00106 -0.00217 -3.12783 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.617153 0.001800 NO RMS Displacement 0.131246 0.001200 NO Predicted change in Energy=-2.098524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.335969 -0.805672 1.001431 2 6 0 -3.075539 -0.881792 0.414200 3 6 0 -2.448023 0.311645 0.043773 4 6 0 -3.112034 1.506887 0.298840 5 6 0 -4.594047 1.563918 0.181217 6 6 0 -5.276866 0.267434 0.604986 7 1 0 -2.518041 -1.829410 0.405123 8 1 0 -4.803336 -1.696329 1.450515 9 1 0 -2.576847 2.466681 0.215115 10 1 0 -4.998456 2.427635 0.776629 11 1 0 -4.838026 1.781252 -0.897820 12 1 0 -5.998311 0.469801 1.443499 13 1 0 -5.891639 -0.127637 -0.251065 14 1 0 -1.401394 0.310647 -0.293603 15 6 0 -4.808695 0.300261 3.497241 16 6 0 -3.504829 0.043010 2.803340 17 6 0 -2.967838 1.300707 2.467655 18 6 0 -3.937155 2.321999 2.962972 19 8 0 -5.033439 1.689487 3.573713 20 1 0 -2.919138 -0.857553 3.009681 21 1 0 -1.907817 1.547153 2.364304 22 8 0 -3.977656 3.533623 2.963081 23 8 0 -5.688010 -0.405060 3.970994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392595 0.000000 3 C 2.393710 1.398315 0.000000 4 C 2.709166 2.391741 1.390889 0.000000 5 C 2.520777 2.888191 2.488473 1.487767 0.000000 6 C 1.481220 2.490575 2.884314 2.513259 1.525351 7 H 2.169904 1.099484 2.172463 3.390428 3.984296 8 H 1.101534 2.173178 3.399762 3.800980 3.504872 9 H 3.797512 3.391254 2.165671 1.102107 2.210255 10 H 3.308126 3.844643 3.393995 2.152824 1.124308 11 H 3.248290 3.452471 2.959468 2.118093 1.127421 12 H 2.141410 3.380659 3.819527 3.273589 2.182294 13 H 2.109167 2.990275 3.484018 3.271126 2.175309 14 H 3.396323 2.173857 1.099662 2.169854 3.462539 15 C 2.770491 3.729105 4.183221 3.816330 3.555126 16 C 2.158224 2.597604 2.967190 2.927413 3.221039 17 C 2.908337 2.998596 2.669017 2.183360 2.818091 18 C 3.713357 4.183647 3.844575 2.905655 2.957085 19 O 3.650878 4.519665 4.587297 3.801306 3.423136 20 H 2.458286 2.600302 3.222667 3.602283 4.082775 21 H 3.645425 3.326598 2.683871 2.391213 3.461500 22 O 4.775557 5.177500 4.609044 3.457621 3.463877 23 O 3.287371 4.438814 5.141425 4.876055 4.408633 6 7 8 9 10 6 C 0.000000 7 H 3.470997 0.000000 8 H 2.189866 2.516571 0.000000 9 H 3.504110 4.300693 4.879970 0.000000 10 H 2.184821 4.940942 4.183213 2.486164 0.000000 11 H 2.177763 4.485183 4.196361 2.611774 1.802034 12 H 1.124517 4.298473 2.473890 4.147634 2.297289 13 H 1.125544 3.835072 2.557454 4.235050 2.895400 14 H 3.978519 2.512959 4.317766 2.507781 4.308815 15 C 2.930085 4.398158 2.859280 4.521821 3.458823 16 C 2.832533 3.198618 2.557646 3.665275 3.467696 17 C 3.141464 3.775445 3.658667 2.566380 2.872794 18 C 3.402376 5.078452 4.380040 3.069542 2.432614 19 O 3.300731 5.361886 4.003081 4.233090 2.893054 20 H 3.550639 2.808756 2.585487 4.356293 4.483586 21 H 4.010408 3.951195 4.442883 2.431490 3.584412 22 O 4.232795 6.118477 5.506541 3.263733 2.654395 23 O 3.457065 4.979249 2.966958 5.659758 4.324767 11 12 13 14 15 11 H 0.000000 12 H 2.923686 0.000000 13 H 2.274257 1.799960 0.000000 14 H 3.786580 4.916756 4.511784 0.000000 15 C 4.637968 2.379450 3.925004 5.097087 0.000000 16 C 4.300870 2.872067 3.880125 3.753282 1.499247 17 C 3.880070 3.305006 4.240308 3.325433 2.334457 18 C 4.001210 3.160348 4.488959 4.591393 2.265491 19 O 4.476741 2.637503 4.320575 5.481703 1.409363 20 H 5.090578 3.700824 4.472248 3.818366 2.269069 21 H 4.391170 4.329053 5.051327 2.974874 3.354605 22 O 4.326384 3.972302 5.234395 5.256491 3.380914 23 O 5.404422 2.692564 4.236061 6.088850 1.222749 16 17 18 19 20 16 C 0.000000 17 C 1.408135 0.000000 18 C 2.325118 1.492632 0.000000 19 O 2.375080 2.375125 1.405316 0.000000 20 H 1.093904 2.225814 3.338876 3.357947 0.000000 21 H 2.237330 1.093188 2.253220 3.354465 2.687357 22 O 3.526111 2.500219 1.212301 2.210970 4.517196 23 O 2.516041 3.545279 3.393885 2.230117 2.965725 21 22 23 21 H 0.000000 22 O 2.930671 0.000000 23 O 4.547795 4.410717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280740 -1.365673 0.222042 2 6 0 -2.258382 -0.825559 -0.609710 3 6 0 -2.360690 0.566777 -0.688555 4 6 0 -1.468714 1.331828 0.055520 5 6 0 -1.026875 0.852266 1.392774 6 6 0 -0.896949 -0.665594 1.469683 7 1 0 -2.810207 -1.464563 -1.314004 8 1 0 -1.056082 -2.443861 0.201631 9 1 0 -1.377337 2.414124 -0.131365 10 1 0 -0.054933 1.339555 1.679038 11 1 0 -1.790240 1.202176 2.145048 12 1 0 0.153437 -0.946966 1.756140 13 1 0 -1.562294 -1.056029 2.289271 14 1 0 -3.020319 1.036799 -1.432346 15 6 0 1.440350 -1.120872 -0.237699 16 6 0 0.289126 -0.702673 -1.102300 17 6 0 0.272196 0.705359 -1.103717 18 6 0 1.414800 1.144444 -0.249544 19 8 0 2.094930 0.024452 0.258350 20 1 0 -0.069900 -1.338044 -1.917180 21 1 0 -0.099899 1.349118 -1.905079 22 8 0 1.873572 2.217078 0.080090 23 8 0 1.899379 -2.193294 0.128796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290846 0.8787639 0.6755971 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8102530774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998615 0.044364 -0.001638 -0.028219 Ang= 6.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492571055455E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003760202 -0.004850085 0.000725686 2 6 0.001593481 -0.000174491 -0.001053938 3 6 0.001728683 -0.002076310 0.000248284 4 6 -0.000669144 0.002526663 -0.001160291 5 6 -0.001656751 -0.001088568 0.000650915 6 6 -0.004146528 0.006339967 -0.002268621 7 1 -0.000127266 -0.000196697 -0.001141049 8 1 0.000648348 -0.001330063 0.001108907 9 1 -0.000687870 0.000394661 -0.000499828 10 1 -0.000206654 -0.000526657 -0.000179974 11 1 -0.000082130 -0.000569787 0.000955786 12 1 -0.000910090 0.000799730 -0.000663302 13 1 -0.000329152 0.000651045 -0.000761762 14 1 0.000121278 -0.000301540 0.000848040 15 6 -0.000750407 -0.005372092 0.000757670 16 6 -0.006021106 0.003055150 0.005677558 17 6 -0.002307418 0.000753508 0.002840023 18 6 0.005169448 -0.011295703 -0.002929676 19 8 0.001733612 -0.008770577 -0.000940511 20 1 -0.002625448 -0.000157691 -0.000322099 21 1 -0.000690550 -0.000028890 0.000970217 22 8 0.001764118 0.020917881 -0.001529792 23 8 0.004691346 0.001300546 -0.001332243 ------------------------------------------------------------------- Cartesian Forces: Max 0.020917881 RMS 0.003764459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020847129 RMS 0.002305662 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 31 34 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10534 -0.00286 0.00223 0.00742 0.01056 Eigenvalues --- 0.01196 0.01583 0.01916 0.02124 0.02474 Eigenvalues --- 0.02784 0.03373 0.03461 0.03487 0.03892 Eigenvalues --- 0.04281 0.04822 0.05006 0.05168 0.06604 Eigenvalues --- 0.07033 0.07443 0.07687 0.07779 0.08747 Eigenvalues --- 0.08976 0.09067 0.09655 0.10420 0.10623 Eigenvalues --- 0.11974 0.13591 0.14133 0.14854 0.15753 Eigenvalues --- 0.16106 0.20474 0.23180 0.24872 0.25099 Eigenvalues --- 0.26036 0.28064 0.30270 0.32093 0.34953 Eigenvalues --- 0.35993 0.37117 0.37206 0.37231 0.37236 Eigenvalues --- 0.37249 0.37252 0.37272 0.37398 0.37448 Eigenvalues --- 0.37714 0.37938 0.44733 0.45054 0.53849 Eigenvalues --- 0.59815 0.81821 1.019501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60010 0.57147 -0.16122 0.15496 -0.14182 R1 D32 R5 D83 D72 1 -0.13267 0.13207 0.11819 -0.11613 0.10207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14372 -0.13267 0.00064 -0.10534 2 R2 -0.05132 -0.03354 0.00110 -0.00286 3 R3 0.00058 -0.00265 0.00080 0.00223 4 R4 -0.39382 0.57147 0.00028 0.00742 5 R5 -0.08795 0.11819 -0.00228 0.01056 6 R6 0.00055 -0.00154 0.00014 0.01196 7 R7 0.05714 -0.16122 -0.00024 0.01583 8 R8 0.00055 -0.00125 0.00031 0.01916 9 R9 0.04992 -0.02827 -0.00106 0.02124 10 R10 0.00059 -0.00322 0.00029 0.02474 11 R11 -0.42720 0.60010 -0.00020 0.02784 12 R12 0.00758 -0.01525 -0.00005 0.03373 13 R13 0.00100 -0.00107 -0.00028 0.03461 14 R14 0.00106 0.00169 -0.00010 0.03487 15 R15 0.00101 0.00350 -0.00038 0.03892 16 R16 0.00103 0.00393 -0.00076 0.04281 17 R17 0.00471 -0.01164 0.00017 0.04822 18 R18 0.01755 -0.01231 -0.00010 0.05006 19 R19 -0.00066 -0.00072 0.00011 0.05168 20 R20 0.10478 -0.14182 0.00025 0.06604 21 R21 0.00044 -0.00564 -0.00034 0.07033 22 R22 -0.01576 -0.00578 -0.00018 0.07443 23 R23 0.00043 -0.01269 0.00001 0.07687 24 R24 -0.00046 -0.00762 0.00050 0.07779 25 R25 -0.00085 0.00096 0.00000 0.08747 26 A1 -0.00546 0.02924 -0.00020 0.08976 27 A2 -0.02168 -0.01336 -0.00024 0.09067 28 A3 0.00646 -0.03372 0.00182 0.09655 29 A4 0.03118 0.02133 0.00115 0.10420 30 A5 -0.01826 -0.02327 0.00011 0.10623 31 A6 -0.00115 -0.03881 -0.00002 0.11974 32 A7 0.04129 0.01432 -0.00003 0.13591 33 A8 -0.02304 0.00465 0.00263 0.14133 34 A9 -0.01855 -0.01956 -0.00051 0.14854 35 A10 -0.03895 0.00091 0.00004 0.15753 36 A11 0.01679 -0.02790 -0.00054 0.16106 37 A12 0.02119 0.02177 -0.00012 0.20474 38 A13 0.00752 0.03169 0.00569 0.23180 39 A14 0.02346 0.02022 0.00444 0.24872 40 A15 -0.02387 -0.02910 0.00485 0.25099 41 A16 -0.02574 -0.01408 0.00249 0.26036 42 A17 -0.00548 -0.03253 0.00315 0.28064 43 A18 0.01733 -0.03527 0.00049 0.30270 44 A19 0.03783 0.02305 0.00835 0.32093 45 A20 -0.01874 -0.00742 -0.00027 0.34953 46 A21 -0.00379 -0.01086 0.00675 0.35993 47 A22 -0.00971 0.00179 -0.00157 0.37117 48 A23 -0.01192 -0.01180 0.00033 0.37206 49 A24 0.00452 0.00366 -0.00007 0.37231 50 A25 -0.03672 -0.00173 -0.00058 0.37236 51 A26 0.01622 0.01246 -0.00048 0.37249 52 A27 0.00610 -0.00579 0.00007 0.37252 53 A28 0.00869 0.00747 -0.00150 0.37272 54 A29 0.01298 -0.00883 -0.00160 0.37398 55 A30 -0.00535 -0.00433 -0.00059 0.37448 56 A31 0.00936 -0.00255 -0.00035 0.37714 57 A32 -0.00322 0.00079 -0.00827 0.37938 58 A33 -0.00628 0.00219 0.00531 0.44733 59 A34 0.05402 -0.04685 -0.00185 0.45054 60 A35 0.03019 -0.01999 0.00413 0.53849 61 A36 -0.06154 -0.03161 0.00420 0.59815 62 A37 -0.03742 0.01788 -0.01813 0.81821 63 A38 0.01016 0.00770 0.01220 1.01950 64 A39 0.02148 0.02379 0.000001000.00000 65 A40 0.01508 -0.03079 0.000001000.00000 66 A41 -0.04678 -0.01928 0.000001000.00000 67 A42 0.03931 -0.07317 0.000001000.00000 68 A43 0.01754 0.01527 0.000001000.00000 69 A44 -0.02335 0.02960 0.000001000.00000 70 A45 -0.00235 0.02027 0.000001000.00000 71 A46 -0.01037 -0.00476 0.000001000.00000 72 A47 0.00689 0.01398 0.000001000.00000 73 A48 0.00364 -0.00891 0.000001000.00000 74 A49 0.02134 -0.02586 0.000001000.00000 75 D1 0.07199 -0.08987 0.000001000.00000 76 D2 0.06833 -0.09554 0.000001000.00000 77 D3 0.09061 0.02070 0.000001000.00000 78 D4 0.08695 0.01503 0.000001000.00000 79 D5 0.09030 -0.04713 0.000001000.00000 80 D6 0.08664 -0.05280 0.000001000.00000 81 D7 0.00424 0.08975 0.000001000.00000 82 D8 0.00706 0.07152 0.000001000.00000 83 D9 0.00179 0.07340 0.000001000.00000 84 D10 -0.00205 -0.00694 0.000001000.00000 85 D11 0.00077 -0.02516 0.000001000.00000 86 D12 -0.00450 -0.02328 0.000001000.00000 87 D13 -0.00072 0.04336 0.000001000.00000 88 D14 0.00209 0.02513 0.000001000.00000 89 D15 -0.00318 0.02701 0.000001000.00000 90 D16 -0.12452 0.01507 0.000001000.00000 91 D17 -0.11194 0.01834 0.000001000.00000 92 D18 -0.11785 0.01193 0.000001000.00000 93 D19 -0.11784 -0.00383 0.000001000.00000 94 D20 -0.10526 -0.00056 0.000001000.00000 95 D21 -0.11117 -0.00697 0.000001000.00000 96 D22 -0.14552 -0.00916 0.000001000.00000 97 D23 -0.13295 -0.00588 0.000001000.00000 98 D24 -0.13886 -0.01230 0.000001000.00000 99 D25 -0.09021 0.00032 0.000001000.00000 100 D26 -0.09507 -0.03379 0.000001000.00000 101 D27 -0.08604 0.00332 0.000001000.00000 102 D28 -0.09090 -0.03079 0.000001000.00000 103 D29 0.08139 0.09307 0.000001000.00000 104 D30 0.07232 -0.01131 0.000001000.00000 105 D31 0.06222 0.04392 0.000001000.00000 106 D32 0.08670 0.13207 0.000001000.00000 107 D33 0.07763 0.02769 0.000001000.00000 108 D34 0.06754 0.08292 0.000001000.00000 109 D35 -0.00265 -0.08196 0.000001000.00000 110 D36 -0.00202 -0.06846 0.000001000.00000 111 D37 -0.00854 -0.07404 0.000001000.00000 112 D38 0.01673 0.02574 0.000001000.00000 113 D39 0.01736 0.03924 0.000001000.00000 114 D40 0.01084 0.03366 0.000001000.00000 115 D41 0.02687 -0.03600 0.000001000.00000 116 D42 0.02750 -0.02251 0.000001000.00000 117 D43 0.02098 -0.02808 0.000001000.00000 118 D44 -0.11070 -0.00261 0.000001000.00000 119 D45 -0.11583 0.00009 0.000001000.00000 120 D46 -0.11910 -0.00216 0.000001000.00000 121 D47 -0.10907 0.01808 0.000001000.00000 122 D48 -0.11419 0.02078 0.000001000.00000 123 D49 -0.11747 0.01853 0.000001000.00000 124 D50 -0.13284 -0.01215 0.000001000.00000 125 D51 -0.13796 -0.00945 0.000001000.00000 126 D52 -0.14124 -0.01170 0.000001000.00000 127 D53 -0.01222 -0.00038 0.000001000.00000 128 D54 -0.01104 0.02056 0.000001000.00000 129 D55 -0.00501 0.01449 0.000001000.00000 130 D56 -0.00786 -0.00880 0.000001000.00000 131 D57 -0.00668 0.01214 0.000001000.00000 132 D58 -0.00065 0.00608 0.000001000.00000 133 D59 -0.00073 -0.00734 0.000001000.00000 134 D60 0.00046 0.01360 0.000001000.00000 135 D61 0.00648 0.00753 0.000001000.00000 136 D62 -0.09898 -0.01119 0.000001000.00000 137 D63 -0.05581 -0.04550 0.000001000.00000 138 D64 -0.06180 0.05419 0.000001000.00000 139 D65 -0.10725 0.01428 0.000001000.00000 140 D66 -0.06409 -0.02003 0.000001000.00000 141 D67 -0.07008 0.07966 0.000001000.00000 142 D68 0.11816 0.05347 0.000001000.00000 143 D69 0.12467 0.03346 0.000001000.00000 144 D70 0.06983 -0.00597 0.000001000.00000 145 D71 0.03100 -0.03421 0.000001000.00000 146 D72 0.01619 0.10207 0.000001000.00000 147 D73 0.01270 0.04692 0.000001000.00000 148 D74 -0.02613 0.01869 0.000001000.00000 149 D75 -0.04094 0.15496 0.000001000.00000 150 D76 0.02396 -0.05197 0.000001000.00000 151 D77 -0.01487 -0.08021 0.000001000.00000 152 D78 -0.02967 0.05607 0.000001000.00000 153 D79 0.10488 -0.02277 0.000001000.00000 154 D80 0.12194 0.00988 0.000001000.00000 155 D81 0.10116 0.01367 0.000001000.00000 156 D82 0.11822 0.04632 0.000001000.00000 157 D83 0.12272 -0.11613 0.000001000.00000 158 D84 0.13978 -0.08348 0.000001000.00000 159 D85 -0.13540 -0.04213 0.000001000.00000 160 D86 -0.14880 -0.06785 0.000001000.00000 RFO step: Lambda0=3.917187532D-06 Lambda=-3.69444734D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05521436 RMS(Int)= 0.00189839 Iteration 2 RMS(Cart)= 0.00214556 RMS(Int)= 0.00057626 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00057625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63162 0.00147 0.00000 -0.00038 -0.00036 2.63126 R2 2.79910 0.00865 0.00000 0.02539 0.02574 2.82484 R3 2.08160 0.00125 0.00000 0.00314 0.00314 2.08474 R4 4.07845 0.00197 0.00000 0.05549 0.05517 4.13363 R5 2.64243 -0.00088 0.00000 0.00310 0.00292 2.64535 R6 2.07772 0.00011 0.00000 -0.00009 -0.00009 2.07764 R7 2.62840 0.00270 0.00000 0.00609 0.00590 2.63430 R8 2.07806 -0.00014 0.00000 -0.00010 -0.00010 2.07796 R9 2.81147 0.00166 0.00000 0.00738 0.00757 2.81905 R10 2.08268 0.00005 0.00000 0.00109 0.00109 2.08377 R11 4.12595 0.00146 0.00000 -0.02678 -0.02676 4.09919 R12 2.88249 -0.00190 0.00000 -0.00839 -0.00770 2.87479 R13 2.12464 -0.00043 0.00000 -0.00044 -0.00044 2.12419 R14 2.13052 -0.00101 0.00000 -0.00467 -0.00467 2.12584 R15 2.12503 0.00023 0.00000 -0.00233 -0.00233 2.12270 R16 2.12697 0.00053 0.00000 0.00382 0.00382 2.13079 R17 2.83317 -0.00826 0.00000 -0.05594 -0.05592 2.77725 R18 2.66331 -0.00115 0.00000 -0.00470 -0.00527 2.65804 R19 2.31066 -0.00464 0.00000 -0.01119 -0.01119 2.29947 R20 2.66099 0.00322 0.00000 0.00551 0.00558 2.66657 R21 2.06718 -0.00134 0.00000 -0.00825 -0.00825 2.05893 R22 2.82067 -0.00368 0.00000 -0.01811 -0.01777 2.80290 R23 2.06583 -0.00077 0.00000 -0.00025 -0.00025 2.06557 R24 2.65566 0.00537 0.00000 0.02228 0.02191 2.67757 R25 2.29092 0.02085 0.00000 0.04191 0.04191 2.33283 A1 2.09633 -0.00040 0.00000 -0.01536 -0.01589 2.08043 A2 2.10800 -0.00051 0.00000 0.01089 0.01057 2.11857 A3 1.59580 0.00056 0.00000 -0.01770 -0.01693 1.57887 A4 2.01018 0.00089 0.00000 0.00771 0.00864 2.01882 A5 1.75504 -0.00027 0.00000 0.02669 0.02571 1.78075 A6 1.71223 -0.00032 0.00000 -0.01677 -0.01672 1.69551 A7 2.06148 -0.00025 0.00000 -0.00679 -0.00721 2.05427 A8 2.10543 0.00040 0.00000 0.00725 0.00743 2.11286 A9 2.10117 -0.00013 0.00000 0.00070 0.00093 2.10210 A10 2.06078 0.00060 0.00000 0.01163 0.01098 2.07176 A11 2.10322 -0.00065 0.00000 -0.00747 -0.00719 2.09603 A12 2.10763 0.00008 0.00000 -0.00218 -0.00189 2.10574 A13 2.08748 0.00020 0.00000 0.01718 0.01613 2.10361 A14 2.09742 -0.00016 0.00000 -0.01310 -0.01328 2.08414 A15 1.64034 -0.00021 0.00000 0.00461 0.00545 1.64579 A16 2.03123 -0.00010 0.00000 -0.00606 -0.00481 2.02642 A17 1.71928 0.00051 0.00000 -0.03239 -0.03282 1.68646 A18 1.69676 -0.00014 0.00000 0.03268 0.03255 1.72931 A19 1.97292 0.00095 0.00000 0.00675 0.00423 1.97715 A20 1.92398 0.00006 0.00000 0.00756 0.00830 1.93227 A21 1.87405 -0.00015 0.00000 0.01237 0.01319 1.88723 A22 1.92283 -0.00036 0.00000 -0.00621 -0.00532 1.91751 A23 1.91014 -0.00077 0.00000 -0.00652 -0.00606 1.90408 A24 1.85555 0.00021 0.00000 -0.01501 -0.01549 1.84007 A25 1.98862 -0.00109 0.00000 0.00009 -0.00235 1.98627 A26 1.91594 0.00122 0.00000 0.01355 0.01434 1.93028 A27 1.87154 0.00079 0.00000 -0.01423 -0.01373 1.85781 A28 1.91920 -0.00025 0.00000 0.00425 0.00499 1.92418 A29 1.90874 -0.00026 0.00000 -0.01269 -0.01224 1.89650 A30 1.85446 -0.00035 0.00000 0.00904 0.00879 1.86325 A31 1.91021 -0.00222 0.00000 -0.02098 -0.02163 1.88858 A32 2.35429 -0.00084 0.00000 0.00165 0.00108 2.35537 A33 2.01849 0.00307 0.00000 0.01812 0.01741 2.03590 A34 1.69006 0.00003 0.00000 -0.03573 -0.03552 1.65454 A35 1.87449 -0.00039 0.00000 0.00224 0.00163 1.87612 A36 1.61075 -0.00021 0.00000 -0.00910 -0.00869 1.60206 A37 1.86370 0.00184 0.00000 0.01978 0.01959 1.88329 A38 2.11717 -0.00189 0.00000 0.00031 -0.00055 2.11663 A39 2.18473 0.00024 0.00000 0.00042 0.00056 2.18529 A40 1.87126 -0.00015 0.00000 -0.00517 -0.00618 1.86508 A41 1.79479 -0.00131 0.00000 0.03770 0.03828 1.83307 A42 1.51961 0.00066 0.00000 0.03775 0.03885 1.55847 A43 1.85914 0.00215 0.00000 0.00915 0.00865 1.86779 A44 2.20641 -0.00049 0.00000 -0.00899 -0.00953 2.19688 A45 2.10229 -0.00148 0.00000 -0.03775 -0.03965 2.06264 A46 1.92075 -0.00631 0.00000 -0.03892 -0.03859 1.88216 A47 2.35402 -0.00016 0.00000 -0.00188 -0.00223 2.35179 A48 2.00836 0.00647 0.00000 0.04110 0.04073 2.04909 A49 1.87096 0.00455 0.00000 0.03086 0.03021 1.90117 D1 0.57435 0.00016 0.00000 0.04111 0.04061 0.61495 D2 -2.75237 0.00024 0.00000 0.04821 0.04778 -2.70459 D3 -2.97557 0.00030 0.00000 0.05205 0.05197 -2.92360 D4 -0.01910 0.00038 0.00000 0.05915 0.05914 0.04004 D5 -1.22478 0.00020 0.00000 0.02307 0.02319 -1.20158 D6 1.73169 0.00028 0.00000 0.03017 0.03037 1.76206 D7 -0.53684 -0.00021 0.00000 -0.09549 -0.09528 -0.63212 D8 -2.69787 -0.00002 0.00000 -0.11165 -0.11141 -2.80928 D9 1.57788 -0.00066 0.00000 -0.12152 -0.12153 1.45635 D10 2.99125 -0.00005 0.00000 -0.10695 -0.10686 2.88438 D11 0.83021 0.00013 0.00000 -0.12311 -0.12299 0.70723 D12 -1.17722 -0.00051 0.00000 -0.13298 -0.13311 -1.31034 D13 1.17187 0.00018 0.00000 -0.10431 -0.10428 1.06759 D14 -0.98917 0.00036 0.00000 -0.12047 -0.12040 -1.10957 D15 -2.99660 -0.00028 0.00000 -0.13033 -0.13053 -3.12713 D16 3.05325 0.00144 0.00000 0.05106 0.05111 3.10436 D17 1.13309 -0.00045 0.00000 0.04273 0.04298 1.17607 D18 -1.10228 -0.00051 0.00000 0.04552 0.04560 -1.05668 D19 0.94129 0.00176 0.00000 0.06718 0.06803 1.00933 D20 -0.97886 -0.00013 0.00000 0.05885 0.05990 -0.91896 D21 3.06895 -0.00019 0.00000 0.06164 0.06252 3.13147 D22 -1.11156 0.00098 0.00000 0.05697 0.05730 -1.05426 D23 -3.03172 -0.00091 0.00000 0.04864 0.04916 -2.98255 D24 1.01609 -0.00096 0.00000 0.05143 0.05179 1.06788 D25 0.01395 -0.00051 0.00000 -0.02427 -0.02437 -0.01042 D26 2.99400 -0.00032 0.00000 -0.01070 -0.01071 2.98329 D27 -2.94299 -0.00065 0.00000 -0.03207 -0.03222 -2.97520 D28 0.03706 -0.00046 0.00000 -0.01851 -0.01856 0.01850 D29 -0.61670 0.00010 0.00000 0.05751 0.05787 -0.55883 D30 2.92387 0.00029 0.00000 0.06447 0.06451 2.98838 D31 1.16582 0.00061 0.00000 0.02580 0.02578 1.19159 D32 2.68687 -0.00001 0.00000 0.04441 0.04464 2.73150 D33 -0.05575 0.00018 0.00000 0.05138 0.05128 -0.00447 D34 -1.81381 0.00050 0.00000 0.01270 0.01254 -1.80126 D35 0.60282 -0.00028 0.00000 -0.11070 -0.11092 0.49190 D36 2.76334 0.00000 0.00000 -0.10817 -0.10845 2.65489 D37 -1.50559 0.00019 0.00000 -0.11515 -0.11508 -1.62067 D38 -2.92304 -0.00048 0.00000 -0.11925 -0.11946 -3.04249 D39 -0.76252 -0.00021 0.00000 -0.11672 -0.11698 -0.87950 D40 1.25173 -0.00001 0.00000 -0.12369 -0.12361 1.12812 D41 -1.13454 -0.00039 0.00000 -0.10089 -0.10108 -1.23562 D42 1.02598 -0.00012 0.00000 -0.09836 -0.09860 0.92738 D43 3.04023 0.00008 0.00000 -0.10534 -0.10523 2.93500 D44 -0.93959 -0.00009 0.00000 0.04300 0.04282 -0.89677 D45 -2.89577 -0.00186 0.00000 0.01866 0.01889 -2.87689 D46 1.28280 -0.00040 0.00000 0.04580 0.04553 1.32833 D47 1.16770 0.00016 0.00000 0.05610 0.05499 1.22269 D48 -0.78849 -0.00162 0.00000 0.03176 0.03106 -0.75743 D49 -2.89310 -0.00015 0.00000 0.05891 0.05770 -2.83539 D50 -3.05335 0.00014 0.00000 0.05034 0.04974 -3.00361 D51 1.27365 -0.00164 0.00000 0.02600 0.02581 1.29946 D52 -0.83096 -0.00018 0.00000 0.05314 0.05245 -0.77850 D53 -0.03669 0.00010 0.00000 0.12035 0.12025 0.08356 D54 2.12258 0.00071 0.00000 0.14156 0.14140 2.26398 D55 -2.13058 0.00000 0.00000 0.14757 0.14773 -1.98285 D56 -2.19783 -0.00040 0.00000 0.11026 0.11036 -2.08747 D57 -0.03856 0.00021 0.00000 0.13147 0.13151 0.09295 D58 1.99146 -0.00050 0.00000 0.13748 0.13784 2.12930 D59 2.05109 0.00000 0.00000 0.13588 0.13551 2.18660 D60 -2.07282 0.00061 0.00000 0.15708 0.15666 -1.91616 D61 -0.04279 -0.00010 0.00000 0.16309 0.16299 0.12019 D62 -1.93317 0.00039 0.00000 -0.04689 -0.04557 -1.97874 D63 -0.00403 0.00043 0.00000 -0.05284 -0.05260 -0.05662 D64 2.65898 0.00099 0.00000 -0.01375 -0.01312 2.64585 D65 1.18567 0.00033 0.00000 -0.11789 -0.11696 1.06871 D66 3.11481 0.00036 0.00000 -0.12384 -0.12399 2.99082 D67 -0.50537 0.00092 0.00000 -0.08475 -0.08452 -0.58989 D68 0.00006 -0.00013 0.00000 0.05322 0.05373 0.05379 D69 -3.12365 -0.00004 0.00000 0.10914 0.11035 -3.01330 D70 -0.10831 0.00071 0.00000 -0.04539 -0.04532 -0.15363 D71 1.80352 0.00010 0.00000 -0.00102 -0.00079 1.80273 D72 -1.84185 0.00017 0.00000 -0.08704 -0.08728 -1.92913 D73 -1.90579 0.00011 0.00000 -0.01413 -0.01387 -1.91966 D74 0.00605 -0.00050 0.00000 0.03024 0.03066 0.03671 D75 2.64386 -0.00043 0.00000 -0.05579 -0.05583 2.58803 D76 1.73804 0.00024 0.00000 -0.05545 -0.05525 1.68280 D77 -2.63331 -0.00037 0.00000 -0.01108 -0.01071 -2.64402 D78 0.00450 -0.00029 0.00000 -0.09711 -0.09720 -0.09270 D79 1.95879 0.00056 0.00000 0.01493 0.01486 1.97365 D80 -1.19556 0.00027 0.00000 0.04716 0.04715 -1.14842 D81 -0.00634 0.00048 0.00000 0.00158 0.00177 -0.00457 D82 3.12250 0.00018 0.00000 0.03381 0.03406 -3.12663 D83 -2.68046 0.00016 0.00000 0.07251 0.07143 -2.60903 D84 0.44837 -0.00014 0.00000 0.10473 0.10372 0.55209 D85 0.00378 -0.00020 0.00000 -0.03449 -0.03484 -0.03106 D86 -3.12783 0.00006 0.00000 -0.05949 -0.06045 3.09491 Item Value Threshold Converged? Maximum Force 0.020847 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.208136 0.001800 NO RMS Displacement 0.055126 0.001200 NO Predicted change in Energy=-2.880235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.360804 -0.812431 1.019477 2 6 0 -3.101747 -0.912084 0.433279 3 6 0 -2.458424 0.276118 0.067325 4 6 0 -3.109825 1.487485 0.294337 5 6 0 -4.597342 1.573278 0.221341 6 6 0 -5.292770 0.265114 0.566833 7 1 0 -2.559111 -1.868087 0.414006 8 1 0 -4.834536 -1.677493 1.513734 9 1 0 -2.561525 2.432922 0.147970 10 1 0 -4.981048 2.396401 0.883748 11 1 0 -4.879662 1.875004 -0.824968 12 1 0 -6.094642 0.441765 1.333358 13 1 0 -5.807056 -0.125201 -0.357594 14 1 0 -1.408531 0.256746 -0.259000 15 6 0 -4.759890 0.273594 3.498139 16 6 0 -3.475379 0.074122 2.812480 17 6 0 -2.973092 1.343239 2.454411 18 6 0 -3.932583 2.350679 2.968616 19 8 0 -4.985617 1.657023 3.614829 20 1 0 -2.869406 -0.813086 2.993473 21 1 0 -1.917510 1.620166 2.392552 22 8 0 -4.001518 3.582718 2.932951 23 8 0 -5.651085 -0.459308 3.884525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392402 0.000000 3 C 2.389683 1.399862 0.000000 4 C 2.716687 2.403602 1.394011 0.000000 5 C 2.526773 2.908393 2.506255 1.491776 0.000000 6 C 1.494841 2.490826 2.878046 2.516683 1.521276 7 H 2.174190 1.099439 2.174383 3.402568 4.004310 8 H 1.103198 2.180778 3.399207 3.805081 3.506288 9 H 3.811725 3.400339 2.160772 1.102682 2.211091 10 H 3.271043 3.831549 3.394963 2.162176 1.124074 11 H 3.300530 3.537234 3.035624 2.129633 1.124947 12 H 2.162804 3.405946 3.853876 3.328997 2.181470 13 H 2.111931 2.926322 3.399257 3.209489 2.164118 14 H 3.390215 2.170805 1.099608 2.171475 3.483174 15 C 2.735413 3.680847 4.131251 3.802708 3.528882 16 C 2.187421 2.602460 2.934430 2.910716 3.196916 17 C 2.937974 3.031173 2.664922 2.169199 2.770868 18 C 3.740024 4.214718 3.859332 2.928106 2.931515 19 O 3.636543 4.502392 4.569288 3.817460 3.416655 20 H 2.474051 2.572620 3.149225 3.554682 4.045394 21 H 3.711138 3.413716 2.739660 2.416966 3.449327 22 O 4.807057 5.221225 4.639671 3.485311 3.427197 23 O 3.161964 4.314536 5.030403 4.810140 4.319803 6 7 8 9 10 6 C 0.000000 7 H 3.470849 0.000000 8 H 2.209145 2.534420 0.000000 9 H 3.512056 4.309229 4.891565 0.000000 10 H 2.177152 4.926691 4.124919 2.529188 0.000000 11 H 2.167836 4.575012 4.253446 2.575197 1.789370 12 H 1.123283 4.322105 2.472176 4.225253 2.294088 13 H 1.127564 3.765921 2.618640 4.163299 2.929453 14 H 3.971068 2.508323 4.315249 2.496149 4.318202 15 C 2.979361 4.352252 2.783914 4.551828 3.374946 16 C 2.895224 3.219379 2.569476 3.674055 3.373429 17 C 3.179027 3.827172 3.670786 2.583886 2.758264 18 C 3.459517 5.119614 4.376800 3.137293 2.334105 19 O 3.364823 5.344118 3.944164 4.300855 2.829400 20 H 3.594967 2.804097 2.607406 4.327614 4.383009 21 H 4.069619 4.061306 4.489535 2.472545 3.502042 22 O 4.274616 6.175507 5.511616 3.339420 2.562433 23 O 3.414712 4.856898 2.787719 5.645548 4.196270 11 12 13 14 15 11 H 0.000000 12 H 2.861595 0.000000 13 H 2.253734 1.806509 0.000000 14 H 3.871411 4.952723 4.416177 0.000000 15 C 4.611737 2.548749 4.015255 5.034678 0.000000 16 C 4.294906 3.030429 3.940281 3.706643 1.469655 17 C 3.830420 3.437076 4.253827 3.315255 2.329411 18 C 3.938847 3.315498 4.550529 4.601402 2.297632 19 O 4.446408 2.812810 4.430714 5.455536 1.406572 20 H 5.084038 3.838330 4.509171 3.722536 2.238189 21 H 4.380836 4.467544 5.073281 3.024682 3.333871 22 O 4.220116 4.099445 5.276013 5.289066 3.441637 23 O 5.312573 2.741738 4.258113 5.973340 1.216827 16 17 18 19 20 16 C 0.000000 17 C 1.411086 0.000000 18 C 2.327258 1.483228 0.000000 19 O 2.330270 2.344203 1.416909 0.000000 20 H 1.089541 2.225101 3.337719 3.311475 0.000000 21 H 2.234625 1.093054 2.219463 3.302817 2.681031 22 O 3.549870 2.510364 1.234481 2.267533 4.539650 23 O 2.483450 3.530729 3.418796 2.234825 2.942255 21 22 23 21 H 0.000000 22 O 2.913199 0.000000 23 O 4.526563 4.468169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331003 -1.310591 0.237665 2 6 0 -2.279025 -0.745373 -0.611197 3 6 0 -2.306539 0.650081 -0.718725 4 6 0 -1.400399 1.397416 0.032055 5 6 0 -0.944644 0.915801 1.368367 6 6 0 -0.967341 -0.599490 1.501246 7 1 0 -2.867433 -1.368819 -1.299571 8 1 0 -1.115484 -2.392372 0.219079 9 1 0 -1.310941 2.481374 -0.149437 10 1 0 0.084119 1.304298 1.601303 11 1 0 -1.617911 1.363930 2.150286 12 1 0 0.017707 -0.970098 1.893795 13 1 0 -1.748467 -0.883178 2.263325 14 1 0 -2.932480 1.131891 -1.483705 15 6 0 1.356262 -1.205415 -0.262363 16 6 0 0.274047 -0.690138 -1.112766 17 6 0 0.332491 0.719417 -1.082769 18 6 0 1.498267 1.087743 -0.242967 19 8 0 2.101853 -0.110900 0.211532 20 1 0 -0.136082 -1.284628 -1.928533 21 1 0 0.052374 1.389614 -1.899555 22 8 0 2.000733 2.152811 0.127303 23 8 0 1.670152 -2.303000 0.158882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2117199 0.8889580 0.6780335 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6817762256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 0.001565 0.002879 0.028299 Ang= 3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470383855859E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002229458 0.001763151 -0.001562501 2 6 0.001432700 0.003097123 0.000890795 3 6 -0.001940550 -0.000503954 -0.002024782 4 6 -0.001856463 -0.000346850 -0.000029520 5 6 0.001085598 -0.000817328 -0.000629470 6 6 0.002240731 -0.003046386 0.000203181 7 1 -0.000014855 0.000111798 0.000059565 8 1 0.000737465 0.000114697 -0.000718313 9 1 -0.001012646 0.000451831 0.001397246 10 1 0.000583839 0.000500210 -0.000460773 11 1 0.000889068 -0.000490654 -0.001140452 12 1 0.001077806 -0.000179090 0.000811566 13 1 -0.000771900 -0.000093643 0.001003414 14 1 0.000030487 0.000174442 0.000291485 15 6 -0.001929659 0.008010844 -0.004983606 16 6 0.010835342 -0.001402667 -0.006047761 17 6 0.009091966 -0.001953435 0.003380287 18 6 -0.008908717 0.020832115 -0.000159214 19 8 -0.004143326 0.015158603 0.001299659 20 1 0.000693462 -0.002536976 -0.000627106 21 1 0.001304481 -0.001701216 -0.002564322 22 8 -0.000735195 -0.032518813 0.004179196 23 8 -0.006460172 -0.004623803 0.007431426 ------------------------------------------------------------------- Cartesian Forces: Max 0.032518813 RMS 0.005876893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032534165 RMS 0.003419692 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10567 -0.00133 0.00364 0.00804 0.01005 Eigenvalues --- 0.01217 0.01582 0.01908 0.02156 0.02501 Eigenvalues --- 0.02799 0.03363 0.03475 0.03542 0.03918 Eigenvalues --- 0.04276 0.04799 0.05044 0.05172 0.06606 Eigenvalues --- 0.06973 0.07333 0.07729 0.07835 0.08759 Eigenvalues --- 0.08929 0.09101 0.09550 0.10588 0.10642 Eigenvalues --- 0.11988 0.13634 0.14137 0.14923 0.15780 Eigenvalues --- 0.16129 0.20459 0.23309 0.24828 0.25214 Eigenvalues --- 0.26124 0.28176 0.30278 0.32173 0.34961 Eigenvalues --- 0.36063 0.37121 0.37206 0.37231 0.37237 Eigenvalues --- 0.37250 0.37251 0.37280 0.37413 0.37449 Eigenvalues --- 0.37711 0.38213 0.44799 0.45066 0.53889 Eigenvalues --- 0.59820 0.82872 1.022561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.59868 0.57261 -0.16276 0.15522 -0.14213 D32 R1 R5 D83 D72 1 0.13285 -0.13108 0.11866 -0.11292 0.10212 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14361 -0.13108 0.00122 -0.10567 2 R2 -0.05045 -0.03317 0.00034 -0.00133 3 R3 0.00051 -0.00254 0.00254 0.00364 4 R4 -0.39436 0.57261 0.00188 0.00804 5 R5 -0.08664 0.11866 0.00194 0.01005 6 R6 0.00046 -0.00150 0.00145 0.01217 7 R7 0.05919 -0.16276 0.00022 0.01582 8 R8 0.00046 -0.00130 0.00059 0.01908 9 R9 0.04874 -0.02822 0.00164 0.02156 10 R10 0.00051 -0.00325 -0.00188 0.02501 11 R11 -0.42883 0.59868 0.00151 0.02799 12 R12 0.00842 -0.01523 0.00080 0.03363 13 R13 0.00084 -0.00104 -0.00149 0.03475 14 R14 0.00085 0.00165 -0.00112 0.03542 15 R15 0.00082 0.00348 -0.00165 0.03918 16 R16 0.00089 0.00403 -0.00020 0.04276 17 R17 0.00368 -0.01225 -0.00009 0.04799 18 R18 0.01753 -0.01166 -0.00037 0.05044 19 R19 -0.00064 -0.00090 0.00078 0.05172 20 R20 0.10339 -0.14213 0.00073 0.06606 21 R21 0.00030 -0.00574 -0.00043 0.06973 22 R22 -0.01533 -0.00674 0.00036 0.07333 23 R23 0.00036 -0.01266 0.00002 0.07729 24 R24 0.00054 -0.00749 0.00061 0.07835 25 R25 -0.00037 0.00154 0.00087 0.08759 26 A1 -0.00704 0.02979 0.00014 0.08929 27 A2 -0.02035 -0.01492 0.00061 0.09101 28 A3 0.00653 -0.03406 -0.00087 0.09550 29 A4 0.03089 0.02165 0.00025 0.10588 30 A5 -0.01604 -0.02272 -0.00083 0.10642 31 A6 -0.00283 -0.04004 -0.00055 0.11988 32 A7 0.03948 0.01612 0.00053 0.13634 33 A8 -0.02211 0.00404 -0.00132 0.14137 34 A9 -0.01768 -0.02060 0.00102 0.14923 35 A10 -0.03835 -0.00123 0.00009 0.15780 36 A11 0.01668 -0.02669 0.00049 0.16129 37 A12 0.02083 0.02304 0.00086 0.20459 38 A13 0.00584 0.03029 -0.00743 0.23309 39 A14 0.02391 0.02176 -0.00384 0.24828 40 A15 -0.02283 -0.02974 -0.00755 0.25214 41 A16 -0.02499 -0.01392 -0.00559 0.26124 42 A17 -0.00422 -0.03121 -0.00767 0.28176 43 A18 0.01619 -0.03528 0.00443 0.30278 44 A19 0.03761 0.02149 0.00900 0.32173 45 A20 -0.01854 -0.00671 -0.00207 0.34961 46 A21 -0.00359 -0.01045 -0.00787 0.36063 47 A22 -0.00862 0.00210 0.00078 0.37121 48 A23 -0.01367 -0.01143 -0.00052 0.37206 49 A24 0.00448 0.00328 -0.00004 0.37231 50 A25 -0.03505 -0.00065 0.00044 0.37237 51 A26 0.01580 0.01205 0.00030 0.37250 52 A27 0.00517 -0.00630 0.00029 0.37251 53 A28 0.00968 0.00763 0.00214 0.37280 54 A29 0.01071 -0.00992 0.00256 0.37413 55 A30 -0.00486 -0.00415 -0.00092 0.37449 56 A31 0.00707 -0.00271 -0.00136 0.37711 57 A32 -0.00181 0.00095 0.01243 0.38213 58 A33 -0.00588 0.00342 -0.00123 0.44799 59 A34 0.05293 -0.04559 -0.00304 0.45066 60 A35 0.03137 -0.02060 -0.00721 0.53889 61 A36 -0.06070 -0.03220 -0.00290 0.59820 62 A37 -0.03668 0.01558 0.03020 0.82872 63 A38 0.00990 0.00618 -0.01710 1.02256 64 A39 0.02071 0.02348 0.000001000.00000 65 A40 0.01716 -0.03070 0.000001000.00000 66 A41 -0.04575 -0.02021 0.000001000.00000 67 A42 0.03858 -0.07296 0.000001000.00000 68 A43 0.01618 0.01809 0.000001000.00000 69 A44 -0.02442 0.03205 0.000001000.00000 70 A45 -0.00241 0.02483 0.000001000.00000 71 A46 -0.01075 -0.00748 0.000001000.00000 72 A47 0.00655 0.01487 0.000001000.00000 73 A48 0.00392 -0.00788 0.000001000.00000 74 A49 0.01907 -0.02668 0.000001000.00000 75 D1 0.07419 -0.08925 0.000001000.00000 76 D2 0.07062 -0.09417 0.000001000.00000 77 D3 0.09133 0.02191 0.000001000.00000 78 D4 0.08775 0.01698 0.000001000.00000 79 D5 0.08999 -0.04773 0.000001000.00000 80 D6 0.08641 -0.05266 0.000001000.00000 81 D7 0.00477 0.08850 0.000001000.00000 82 D8 0.00602 0.06922 0.000001000.00000 83 D9 0.00086 0.07153 0.000001000.00000 84 D10 -0.00058 -0.00816 0.000001000.00000 85 D11 0.00067 -0.02745 0.000001000.00000 86 D12 -0.00449 -0.02513 0.000001000.00000 87 D13 0.00099 0.04341 0.000001000.00000 88 D14 0.00224 0.02412 0.000001000.00000 89 D15 -0.00292 0.02644 0.000001000.00000 90 D16 -0.12534 0.01635 0.000001000.00000 91 D17 -0.11212 0.02075 0.000001000.00000 92 D18 -0.11784 0.01476 0.000001000.00000 93 D19 -0.11760 -0.00280 0.000001000.00000 94 D20 -0.10437 0.00159 0.000001000.00000 95 D21 -0.11010 -0.00440 0.000001000.00000 96 D22 -0.14518 -0.00741 0.000001000.00000 97 D23 -0.13195 -0.00302 0.000001000.00000 98 D24 -0.13767 -0.00901 0.000001000.00000 99 D25 -0.09132 0.00166 0.000001000.00000 100 D26 -0.09594 -0.03346 0.000001000.00000 101 D27 -0.08724 0.00395 0.000001000.00000 102 D28 -0.09186 -0.03116 0.000001000.00000 103 D29 0.08056 0.09316 0.000001000.00000 104 D30 0.07289 -0.01057 0.000001000.00000 105 D31 0.06267 0.04380 0.000001000.00000 106 D32 0.08561 0.13285 0.000001000.00000 107 D33 0.07794 0.02912 0.000001000.00000 108 D34 0.06772 0.08349 0.000001000.00000 109 D35 -0.00445 -0.08457 0.000001000.00000 110 D36 -0.00213 -0.07097 0.000001000.00000 111 D37 -0.00878 -0.07661 0.000001000.00000 112 D38 0.01360 0.02342 0.000001000.00000 113 D39 0.01593 0.03702 0.000001000.00000 114 D40 0.00927 0.03139 0.000001000.00000 115 D41 0.02386 -0.03666 0.000001000.00000 116 D42 0.02618 -0.02306 0.000001000.00000 117 D43 0.01953 -0.02869 0.000001000.00000 118 D44 -0.11011 -0.00079 0.000001000.00000 119 D45 -0.11519 0.00086 0.000001000.00000 120 D46 -0.11808 -0.00043 0.000001000.00000 121 D47 -0.10899 0.01970 0.000001000.00000 122 D48 -0.11407 0.02135 0.000001000.00000 123 D49 -0.11696 0.02006 0.000001000.00000 124 D50 -0.13240 -0.00989 0.000001000.00000 125 D51 -0.13748 -0.00824 0.000001000.00000 126 D52 -0.14037 -0.00953 0.000001000.00000 127 D53 -0.01191 0.00228 0.000001000.00000 128 D54 -0.00976 0.02389 0.000001000.00000 129 D55 -0.00392 0.01741 0.000001000.00000 130 D56 -0.00851 -0.00627 0.000001000.00000 131 D57 -0.00635 0.01534 0.000001000.00000 132 D58 -0.00052 0.00885 0.000001000.00000 133 D59 -0.00144 -0.00495 0.000001000.00000 134 D60 0.00071 0.01666 0.000001000.00000 135 D61 0.00655 0.01017 0.000001000.00000 136 D62 -0.09926 -0.01129 0.000001000.00000 137 D63 -0.05343 -0.04721 0.000001000.00000 138 D64 -0.06178 0.05393 0.000001000.00000 139 D65 -0.10814 0.01233 0.000001000.00000 140 D66 -0.06231 -0.02360 0.000001000.00000 141 D67 -0.07066 0.07754 0.000001000.00000 142 D68 0.11930 0.05392 0.000001000.00000 143 D69 0.12623 0.03531 0.000001000.00000 144 D70 0.06659 -0.00384 0.000001000.00000 145 D71 0.02956 -0.03262 0.000001000.00000 146 D72 0.01326 0.10212 0.000001000.00000 147 D73 0.00919 0.04926 0.000001000.00000 148 D74 -0.02784 0.02048 0.000001000.00000 149 D75 -0.04414 0.15522 0.000001000.00000 150 D76 0.02228 -0.05130 0.000001000.00000 151 D77 -0.01474 -0.08007 0.000001000.00000 152 D78 -0.03105 0.05466 0.000001000.00000 153 D79 0.10504 -0.02333 0.000001000.00000 154 D80 0.12349 0.00993 0.000001000.00000 155 D81 0.09935 0.01272 0.000001000.00000 156 D82 0.11780 0.04598 0.000001000.00000 157 D83 0.12360 -0.11292 0.000001000.00000 158 D84 0.14205 -0.07967 0.000001000.00000 159 D85 -0.13483 -0.04211 0.000001000.00000 160 D86 -0.14952 -0.06842 0.000001000.00000 RFO step: Lambda0=1.403853336D-05 Lambda=-5.21891715D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09254258 RMS(Int)= 0.00379300 Iteration 2 RMS(Cart)= 0.00481995 RMS(Int)= 0.00089312 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00089307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63126 0.00008 0.00000 0.00927 0.00934 2.64060 R2 2.82484 -0.00417 0.00000 -0.00800 -0.00805 2.81679 R3 2.08474 -0.00073 0.00000 -0.00190 -0.00190 2.08284 R4 4.13363 0.00026 0.00000 0.00891 0.00866 4.14229 R5 2.64535 -0.00140 0.00000 -0.00894 -0.00873 2.63663 R6 2.07764 -0.00011 0.00000 0.00023 0.00023 2.07787 R7 2.63430 -0.00106 0.00000 0.00576 0.00589 2.64019 R8 2.07796 -0.00006 0.00000 0.00048 0.00048 2.07843 R9 2.81905 -0.00296 0.00000 -0.01565 -0.01529 2.80376 R10 2.08377 -0.00030 0.00000 -0.00113 -0.00113 2.08264 R11 4.09919 0.00104 0.00000 -0.03266 -0.03276 4.06643 R12 2.87479 -0.00012 0.00000 0.00081 0.00114 2.87593 R13 2.12419 -0.00010 0.00000 -0.00141 -0.00141 2.12279 R14 2.12584 0.00071 0.00000 -0.00109 -0.00109 2.12475 R15 2.12270 -0.00024 0.00000 -0.00124 -0.00124 2.12145 R16 2.13079 -0.00044 0.00000 -0.00035 -0.00035 2.13043 R17 2.77725 0.01503 0.00000 0.06269 0.06295 2.84020 R18 2.65804 0.00470 0.00000 0.01543 0.01509 2.67313 R19 2.29947 0.00988 0.00000 0.01576 0.01576 2.31523 R20 2.66657 -0.00350 0.00000 0.00214 0.00208 2.66864 R21 2.05893 0.00235 0.00000 0.00809 0.00809 2.06702 R22 2.80290 0.00644 0.00000 0.02888 0.02891 2.83180 R23 2.06557 0.00097 0.00000 0.00353 0.00353 2.06910 R24 2.67757 -0.00681 0.00000 -0.02543 -0.02590 2.65167 R25 2.33283 -0.03253 0.00000 -0.04950 -0.04950 2.28333 A1 2.08043 -0.00025 0.00000 -0.01911 -0.01999 2.06045 A2 2.11857 0.00063 0.00000 0.00663 0.00678 2.12535 A3 1.57887 -0.00061 0.00000 0.00991 0.01003 1.58890 A4 2.01882 -0.00037 0.00000 0.01179 0.01271 2.03153 A5 1.78075 0.00079 0.00000 0.01169 0.01043 1.79118 A6 1.69551 -0.00011 0.00000 -0.02016 -0.01930 1.67621 A7 2.05427 -0.00007 0.00000 -0.00383 -0.00487 2.04941 A8 2.11286 0.00006 0.00000 0.00621 0.00653 2.11938 A9 2.10210 0.00005 0.00000 0.00244 0.00269 2.10479 A10 2.07176 -0.00012 0.00000 0.00070 -0.00036 2.07140 A11 2.09603 0.00018 0.00000 0.00000 0.00023 2.09625 A12 2.10574 -0.00014 0.00000 -0.00505 -0.00476 2.10098 A13 2.10361 -0.00019 0.00000 0.00793 0.00719 2.11080 A14 2.08414 0.00054 0.00000 0.00330 0.00340 2.08754 A15 1.64579 -0.00072 0.00000 -0.00528 -0.00533 1.64046 A16 2.02642 -0.00039 0.00000 -0.01497 -0.01425 2.01216 A17 1.68646 0.00108 0.00000 0.01030 0.00910 1.69556 A18 1.72931 -0.00024 0.00000 0.00522 0.00618 1.73549 A19 1.97715 -0.00011 0.00000 -0.00206 -0.00511 1.97204 A20 1.93227 -0.00053 0.00000 -0.01502 -0.01411 1.91816 A21 1.88723 -0.00040 0.00000 0.00413 0.00503 1.89226 A22 1.91751 0.00017 0.00000 0.00085 0.00135 1.91886 A23 1.90408 0.00071 0.00000 0.01285 0.01404 1.91812 A24 1.84007 0.00020 0.00000 -0.00004 -0.00051 1.83956 A25 1.98627 0.00037 0.00000 -0.00461 -0.00840 1.97787 A26 1.93028 -0.00065 0.00000 0.00109 0.00235 1.93263 A27 1.85781 -0.00012 0.00000 -0.00587 -0.00483 1.85298 A28 1.92418 -0.00007 0.00000 0.00218 0.00326 1.92745 A29 1.89650 0.00042 0.00000 0.00079 0.00188 1.89838 A30 1.86325 0.00005 0.00000 0.00690 0.00634 1.86959 A31 1.88858 0.00273 0.00000 0.01928 0.01910 1.90768 A32 2.35537 0.00106 0.00000 0.00472 0.00347 2.35884 A33 2.03590 -0.00366 0.00000 -0.01801 -0.01928 2.01662 A34 1.65454 0.00224 0.00000 0.06063 0.06192 1.71646 A35 1.87612 0.00016 0.00000 0.01865 0.01562 1.89174 A36 1.60206 -0.00105 0.00000 -0.05402 -0.05277 1.54929 A37 1.88329 -0.00297 0.00000 -0.01848 -0.01874 1.86455 A38 2.11663 0.00187 0.00000 0.00260 0.00273 2.11935 A39 2.18529 0.00069 0.00000 0.00879 0.00910 2.19440 A40 1.86508 0.00012 0.00000 -0.00531 -0.00902 1.85606 A41 1.83307 0.00082 0.00000 -0.04484 -0.04427 1.78880 A42 1.55847 -0.00091 0.00000 0.04045 0.04233 1.60080 A43 1.86779 -0.00252 0.00000 -0.01272 -0.01236 1.85543 A44 2.19688 0.00069 0.00000 -0.00431 -0.00419 2.19270 A45 2.06264 0.00207 0.00000 0.02034 0.02011 2.08275 A46 1.88216 0.00923 0.00000 0.04125 0.04141 1.92357 A47 2.35179 -0.00011 0.00000 -0.00304 -0.00342 2.34837 A48 2.04909 -0.00910 0.00000 -0.03763 -0.03798 2.01111 A49 1.90117 -0.00645 0.00000 -0.02924 -0.02936 1.87181 D1 0.61495 -0.00012 0.00000 0.00397 0.00361 0.61857 D2 -2.70459 0.00015 0.00000 0.03461 0.03389 -2.67070 D3 -2.92360 -0.00021 0.00000 0.00448 0.00483 -2.91877 D4 0.04004 0.00007 0.00000 0.03511 0.03511 0.07515 D5 -1.20158 -0.00065 0.00000 -0.01243 -0.01098 -1.21257 D6 1.76206 -0.00038 0.00000 0.01821 0.01930 1.78135 D7 -0.63212 0.00000 0.00000 -0.11366 -0.11334 -0.74546 D8 -2.80928 0.00033 0.00000 -0.11393 -0.11314 -2.92242 D9 1.45635 0.00066 0.00000 -0.11937 -0.11912 1.33722 D10 2.88438 -0.00014 0.00000 -0.11350 -0.11367 2.77071 D11 0.70723 0.00018 0.00000 -0.11376 -0.11348 0.59375 D12 -1.31034 0.00052 0.00000 -0.11920 -0.11946 -1.42979 D13 1.06759 -0.00032 0.00000 -0.10054 -0.10137 0.96622 D14 -1.10957 0.00001 0.00000 -0.10080 -0.10117 -1.21074 D15 -3.12713 0.00034 0.00000 -0.10624 -0.10715 3.04890 D16 3.10436 -0.00268 0.00000 -0.09615 -0.09514 3.00922 D17 1.17607 -0.00036 0.00000 -0.10256 -0.10288 1.07319 D18 -1.05668 -0.00072 0.00000 -0.09453 -0.09494 -1.15162 D19 1.00933 -0.00237 0.00000 -0.08048 -0.07854 0.93079 D20 -0.91896 -0.00006 0.00000 -0.08689 -0.08627 -1.00524 D21 3.13147 -0.00041 0.00000 -0.07886 -0.07834 3.05314 D22 -1.05426 -0.00215 0.00000 -0.08968 -0.08853 -1.14279 D23 -2.98255 0.00017 0.00000 -0.09609 -0.09627 -3.07882 D24 1.06788 -0.00019 0.00000 -0.08807 -0.08833 0.97955 D25 -0.01042 0.00053 0.00000 0.05600 0.05597 0.04555 D26 2.98329 -0.00002 0.00000 0.02248 0.02210 3.00539 D27 -2.97520 0.00026 0.00000 0.02516 0.02554 -2.94967 D28 0.01850 -0.00029 0.00000 -0.00836 -0.00833 0.01017 D29 -0.55883 -0.00078 0.00000 -0.01385 -0.01353 -0.57236 D30 2.98838 -0.00058 0.00000 0.00009 -0.00004 2.98834 D31 1.19159 0.00001 0.00000 -0.00353 -0.00477 1.18682 D32 2.73150 -0.00025 0.00000 0.01942 0.01999 2.75149 D33 -0.00447 -0.00006 0.00000 0.03336 0.03348 0.02900 D34 -1.80126 0.00054 0.00000 0.02974 0.02875 -1.77251 D35 0.49190 0.00077 0.00000 -0.09461 -0.09449 0.39741 D36 2.65489 0.00050 0.00000 -0.10665 -0.10714 2.54775 D37 -1.62067 0.00023 0.00000 -0.11242 -0.11249 -1.73316 D38 -3.04249 0.00078 0.00000 -0.10425 -0.10374 3.13695 D39 -0.87950 0.00051 0.00000 -0.11628 -0.11639 -0.99590 D40 1.12812 0.00024 0.00000 -0.12206 -0.12174 1.00638 D41 -1.23562 0.00099 0.00000 -0.09639 -0.09539 -1.33101 D42 0.92738 0.00072 0.00000 -0.10842 -0.10805 0.81933 D43 2.93500 0.00045 0.00000 -0.11419 -0.11340 2.82160 D44 -0.89677 -0.00106 0.00000 -0.10864 -0.10842 -1.00519 D45 -2.87689 0.00137 0.00000 -0.07201 -0.07240 -2.94928 D46 1.32833 -0.00064 0.00000 -0.09933 -0.09883 1.22951 D47 1.22269 -0.00122 0.00000 -0.09988 -0.10063 1.12206 D48 -0.75743 0.00121 0.00000 -0.06325 -0.06461 -0.82204 D49 -2.83539 -0.00079 0.00000 -0.09057 -0.09104 -2.92643 D50 -3.00361 -0.00141 0.00000 -0.11177 -0.11180 -3.11540 D51 1.29946 0.00102 0.00000 -0.07513 -0.07578 1.22368 D52 -0.77850 -0.00099 0.00000 -0.10245 -0.10221 -0.88071 D53 0.08356 -0.00016 0.00000 0.14801 0.14784 0.23141 D54 2.26398 -0.00080 0.00000 0.14770 0.14718 2.41117 D55 -1.98285 -0.00053 0.00000 0.15771 0.15781 -1.82504 D56 -2.08747 0.00049 0.00000 0.16858 0.16893 -1.91854 D57 0.09295 -0.00015 0.00000 0.16827 0.16827 0.26122 D58 2.12930 0.00012 0.00000 0.17829 0.17889 2.30820 D59 2.18660 -0.00024 0.00000 0.16094 0.16080 2.34741 D60 -1.91616 -0.00088 0.00000 0.16063 0.16014 -1.75602 D61 0.12019 -0.00061 0.00000 0.17065 0.17077 0.29096 D62 -1.97874 0.00010 0.00000 -0.03718 -0.03463 -2.01336 D63 -0.05662 0.00049 0.00000 0.00168 0.00114 -0.05548 D64 2.64585 -0.00031 0.00000 -0.01132 -0.01105 2.63480 D65 1.06871 0.00181 0.00000 0.04639 0.04863 1.11734 D66 2.99082 0.00221 0.00000 0.08525 0.08440 3.07523 D67 -0.58989 0.00140 0.00000 0.07225 0.07221 -0.51768 D68 0.05379 -0.00020 0.00000 -0.00069 -0.00006 0.05373 D69 -3.01330 -0.00177 0.00000 -0.06778 -0.06606 -3.07936 D70 -0.15363 0.00071 0.00000 0.12398 0.12435 -0.02929 D71 1.80273 0.00055 0.00000 0.06475 0.06518 1.86791 D72 -1.92913 0.00149 0.00000 0.07695 0.07774 -1.85139 D73 -1.91966 -0.00072 0.00000 0.05593 0.05617 -1.86349 D74 0.03671 -0.00088 0.00000 -0.00329 -0.00300 0.03371 D75 2.58803 0.00006 0.00000 0.00890 0.00957 2.59760 D76 1.68280 -0.00019 0.00000 0.07196 0.07155 1.75435 D77 -2.64402 -0.00035 0.00000 0.01274 0.01238 -2.63164 D78 -0.09270 0.00059 0.00000 0.02494 0.02495 -0.06775 D79 1.97365 0.00014 0.00000 -0.02913 -0.03105 1.94260 D80 -1.14842 -0.00093 0.00000 -0.06817 -0.06977 -1.21818 D81 -0.00457 0.00071 0.00000 0.00240 0.00260 -0.00197 D82 -3.12663 -0.00036 0.00000 -0.03664 -0.03612 3.12044 D83 -2.60903 0.00024 0.00000 -0.00009 -0.00035 -2.60938 D84 0.55209 -0.00082 0.00000 -0.03914 -0.03907 0.51303 D85 -0.03106 -0.00038 0.00000 -0.00115 -0.00166 -0.03272 D86 3.09491 0.00055 0.00000 0.03034 0.02908 3.12398 Item Value Threshold Converged? Maximum Force 0.032534 0.000450 NO RMS Force 0.003420 0.000300 NO Maximum Displacement 0.365015 0.001800 NO RMS Displacement 0.092602 0.001200 NO Predicted change in Energy=-3.594649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.335355 -0.852000 0.997847 2 6 0 -3.063910 -0.906918 0.420796 3 6 0 -2.475759 0.301417 0.045688 4 6 0 -3.157277 1.490977 0.314850 5 6 0 -4.639800 1.543496 0.288511 6 6 0 -5.286646 0.182407 0.500980 7 1 0 -2.487508 -1.842831 0.391369 8 1 0 -4.780106 -1.722985 1.506188 9 1 0 -2.649165 2.456606 0.160020 10 1 0 -5.010551 2.268842 1.062000 11 1 0 -4.962637 1.970499 -0.700254 12 1 0 -6.170820 0.271439 1.186980 13 1 0 -5.671545 -0.194841 -0.489229 14 1 0 -1.429464 0.324157 -0.292604 15 6 0 -4.815967 0.394886 3.494738 16 6 0 -3.517888 0.078089 2.806595 17 6 0 -2.933495 1.312541 2.447594 18 6 0 -3.853457 2.378546 2.960315 19 8 0 -4.956663 1.798139 3.604551 20 1 0 -2.975940 -0.849927 3.010362 21 1 0 -1.859384 1.515579 2.385018 22 8 0 -3.838945 3.586718 2.951922 23 8 0 -5.740822 -0.266150 3.951585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397347 0.000000 3 C 2.386436 1.395242 0.000000 4 C 2.709962 2.402049 1.397128 0.000000 5 C 2.516793 2.916411 2.506949 1.483686 0.000000 6 C 1.490580 2.476613 2.850006 2.506234 1.521879 7 H 2.182682 1.099563 2.171965 3.401282 4.013745 8 H 1.102192 2.188463 3.397246 3.792414 3.488885 9 H 3.806845 3.399016 2.165175 1.102084 2.193833 10 H 3.193691 3.779683 3.365832 2.144279 1.123330 11 H 3.353138 3.625113 3.086555 2.125959 1.124372 12 H 2.160282 3.410052 3.867418 3.365906 2.183895 13 H 2.104437 2.852185 3.278025 3.132102 2.165916 14 H 3.390105 2.167002 1.099860 2.171590 3.482920 15 C 2.831991 3.770081 4.169083 3.750247 3.410313 16 C 2.192005 2.620757 2.959479 2.887055 3.121995 17 C 2.958415 3.008474 2.645949 2.151863 2.761604 18 C 3.810504 4.226916 3.835045 2.875923 2.907608 19 O 3.768842 4.586517 4.589180 3.762216 3.340864 20 H 2.428627 2.591686 3.219483 3.574703 3.988155 21 H 3.695958 3.343283 2.706764 2.443507 3.482360 22 O 4.875147 5.215366 4.593221 3.436707 3.451071 23 O 3.323119 4.476931 5.122382 4.794585 4.231452 6 7 8 9 10 6 C 0.000000 7 H 3.456700 0.000000 8 H 2.213040 2.552096 0.000000 9 H 3.499219 4.308690 4.880784 0.000000 10 H 2.178114 4.870457 4.023069 2.534752 0.000000 11 H 2.178351 4.675402 4.306219 2.515656 1.787972 12 H 1.122625 4.320871 2.452286 4.269854 2.313323 13 H 1.127377 3.691804 2.666754 4.072649 2.985458 14 H 3.940522 2.506613 4.318940 2.497975 4.294291 15 C 3.037972 4.478839 2.905338 4.479516 3.076977 16 C 2.907791 3.253449 2.555018 3.662838 3.173493 17 C 3.256351 3.792537 3.675681 2.573465 2.673676 18 C 3.595189 5.126922 4.449238 3.049273 2.225871 19 O 3.514489 5.447746 4.102756 4.197966 2.586316 20 H 3.563997 2.843159 2.505949 4.377715 4.202675 21 H 4.131957 3.955767 4.448736 2.541634 3.499663 22 O 4.437599 6.153277 5.582909 3.238433 2.584814 23 O 3.509153 5.073965 3.004215 5.598902 3.912695 11 12 13 14 15 11 H 0.000000 12 H 2.812145 0.000000 13 H 2.288182 1.810074 0.000000 14 H 3.919175 4.967132 4.278231 0.000000 15 C 4.483528 2.678920 4.117254 5.081078 0.000000 16 C 4.238692 3.114256 3.946541 3.745276 1.502967 17 C 3.802535 3.626749 4.288828 3.278368 2.341431 18 C 3.846629 3.599276 4.671951 4.547278 2.268687 19 O 4.308259 3.106387 4.608911 5.459081 1.414558 20 H 5.066600 3.845704 4.465709 3.831402 2.273737 21 H 4.399550 4.644530 5.071430 2.962089 3.350942 22 O 4.148885 4.420830 5.431403 5.193924 3.381866 23 O 5.219940 2.849025 4.441927 6.078602 1.225167 16 17 18 19 20 16 C 0.000000 17 C 1.412186 0.000000 18 C 2.329880 1.498525 0.000000 19 O 2.380206 2.380664 1.403202 0.000000 20 H 1.093820 2.234900 3.345980 3.359848 0.000000 21 H 2.234891 1.094923 2.247667 3.340695 2.689493 22 O 3.526284 2.499213 1.208289 2.207767 4.520179 23 O 2.524072 3.554622 3.396937 2.235314 2.978468 21 22 23 21 H 0.000000 22 O 2.920559 0.000000 23 O 4.549094 4.411469 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445895 -1.300645 0.118036 2 6 0 -2.337558 -0.595060 -0.694161 3 6 0 -2.283094 0.798385 -0.648937 4 6 0 -1.314369 1.405887 0.153857 5 6 0 -0.867045 0.774206 1.419640 6 6 0 -1.109503 -0.727877 1.452430 7 1 0 -2.958685 -1.106838 -1.443376 8 1 0 -1.279068 -2.382957 -0.006852 9 1 0 -1.160585 2.495400 0.091397 10 1 0 0.221904 0.990366 1.590918 11 1 0 -1.407280 1.267801 2.273292 12 1 0 -0.227352 -1.257584 1.901324 13 1 0 -1.995897 -0.937823 2.116664 14 1 0 -2.871456 1.396863 -1.359815 15 6 0 1.359140 -1.191897 -0.256300 16 6 0 0.247781 -0.662052 -1.118308 17 6 0 0.328710 0.746969 -1.069513 18 6 0 1.517796 1.070895 -0.217032 19 8 0 2.128069 -0.109926 0.232639 20 1 0 -0.163586 -1.250021 -1.943844 21 1 0 0.045037 1.430521 -1.876447 22 8 0 2.052601 2.094525 0.138112 23 8 0 1.721978 -2.304424 0.106559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2298801 0.8686379 0.6704387 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9920759685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.026687 0.001478 0.012358 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.468387535726E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003363341 0.001108499 0.001718083 2 6 -0.002927737 -0.000131091 0.000505976 3 6 0.001111591 0.001785970 0.000131722 4 6 0.005803788 -0.000448961 0.000468040 5 6 -0.004864903 -0.001403038 -0.000743712 6 6 -0.000224894 -0.000180677 0.000273609 7 1 -0.000390359 0.000370690 0.000853387 8 1 0.000710624 -0.000214432 -0.001699682 9 1 0.000867125 0.000682793 0.001605042 10 1 -0.002680482 0.001068971 -0.001764212 11 1 -0.000244067 -0.001613668 -0.001423111 12 1 0.001134054 0.000500182 0.000726372 13 1 -0.001567387 0.000332934 0.000620595 14 1 -0.000179164 0.000218691 -0.000558030 15 6 -0.000699481 -0.005344118 0.000854823 16 6 -0.011891125 0.003789260 0.002696148 17 6 -0.004174014 -0.000955206 0.005284253 18 6 0.007624648 -0.021659548 -0.000216734 19 8 0.000252807 -0.013873955 -0.002846037 20 1 -0.002219214 0.001262028 0.001093910 21 1 -0.001574667 -0.000311859 -0.001889780 22 8 0.003038577 0.030287668 -0.001550890 23 8 0.009730942 0.004728867 -0.004139772 ------------------------------------------------------------------- Cartesian Forces: Max 0.030287668 RMS 0.005599027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030332021 RMS 0.003202570 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10452 -0.00363 0.00401 0.00778 0.01047 Eigenvalues --- 0.01203 0.01580 0.01911 0.02171 0.02503 Eigenvalues --- 0.02802 0.03364 0.03492 0.03560 0.03920 Eigenvalues --- 0.04288 0.04824 0.05054 0.05204 0.06620 Eigenvalues --- 0.06956 0.07331 0.07697 0.07803 0.08719 Eigenvalues --- 0.08945 0.09022 0.09722 0.10239 0.10564 Eigenvalues --- 0.11957 0.13694 0.14170 0.14936 0.15777 Eigenvalues --- 0.16145 0.20366 0.23369 0.24939 0.25283 Eigenvalues --- 0.26135 0.28259 0.30344 0.32286 0.35020 Eigenvalues --- 0.36111 0.37115 0.37206 0.37231 0.37237 Eigenvalues --- 0.37250 0.37252 0.37283 0.37431 0.37448 Eigenvalues --- 0.37725 0.38341 0.44747 0.45001 0.53981 Eigenvalues --- 0.59775 0.83819 1.024681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60024 0.57198 -0.16053 0.15229 -0.14225 D32 R1 R5 D83 D72 1 0.13347 -0.13280 0.11881 -0.11390 0.09594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14666 -0.13280 -0.00020 -0.10452 2 R2 -0.05268 -0.03072 0.00214 -0.00363 3 R3 -0.00029 -0.00262 -0.00428 0.00401 4 R4 -0.40003 0.57198 -0.00177 0.00778 5 R5 -0.08476 0.11881 -0.00117 0.01047 6 R6 -0.00026 -0.00154 0.00080 0.01203 7 R7 0.05867 -0.16053 0.00038 0.01580 8 R8 -0.00026 -0.00122 -0.00024 0.01911 9 R9 0.05188 -0.03129 -0.00035 0.02171 10 R10 -0.00028 -0.00329 -0.00022 0.02503 11 R11 -0.43532 0.60024 -0.00006 0.02802 12 R12 0.00957 -0.01571 -0.00015 0.03364 13 R13 -0.00047 -0.00116 0.00079 0.03492 14 R14 -0.00048 0.00152 0.00077 0.03560 15 R15 -0.00047 0.00353 0.00035 0.03920 16 R16 -0.00051 0.00400 0.00179 0.04288 17 R17 0.00599 -0.01283 0.00016 0.04824 18 R18 0.01837 -0.01191 -0.00028 0.05054 19 R19 0.00029 -0.00055 -0.00059 0.05204 20 R20 0.10280 -0.14225 0.00099 0.06620 21 R21 -0.00021 -0.00579 0.00081 0.06956 22 R22 -0.01486 -0.00596 0.00038 0.07331 23 R23 -0.00022 -0.01271 0.00080 0.07697 24 R24 0.00050 -0.00739 -0.00029 0.07803 25 R25 0.00044 0.00120 -0.00106 0.08719 26 A1 -0.00821 0.03117 -0.00003 0.08945 27 A2 -0.02242 -0.01347 -0.00090 0.09022 28 A3 0.01105 -0.03859 0.00094 0.09722 29 A4 0.03144 0.01955 0.00240 0.10239 30 A5 -0.01640 -0.02082 -0.00056 0.10564 31 A6 -0.00014 -0.03888 0.00033 0.11957 32 A7 0.04198 0.01401 0.00069 0.13694 33 A8 -0.02285 0.00514 0.00469 0.14170 34 A9 -0.01928 -0.01967 -0.00249 0.14936 35 A10 -0.04042 0.00156 -0.00038 0.15777 36 A11 0.01728 -0.02842 -0.00188 0.16145 37 A12 0.02225 0.02105 -0.00035 0.20366 38 A13 0.00385 0.02950 0.00305 0.23369 39 A14 0.02449 0.02109 0.00157 0.24939 40 A15 -0.02151 -0.02821 0.00404 0.25283 41 A16 -0.02668 -0.01138 0.00491 0.26135 42 A17 -0.00057 -0.03266 0.00771 0.28259 43 A18 0.01958 -0.03567 -0.00705 0.30344 44 A19 0.04057 0.01752 -0.00663 0.32286 45 A20 -0.01815 -0.00590 0.00616 0.35020 46 A21 -0.00659 -0.00933 -0.00619 0.36111 47 A22 -0.01010 0.00347 -0.00007 0.37115 48 A23 -0.01434 -0.01031 -0.00005 0.37206 49 A24 0.00610 0.00328 -0.00008 0.37231 50 A25 -0.03747 0.00496 0.00057 0.37237 51 A26 0.01434 0.01091 -0.00010 0.37250 52 A27 0.00795 -0.00792 -0.00036 0.37252 53 A28 0.01152 0.00583 -0.00145 0.37283 54 A29 0.00961 -0.01153 -0.00306 0.37431 55 A30 -0.00454 -0.00391 0.00275 0.37448 56 A31 0.00989 -0.00416 0.00323 0.37725 57 A32 -0.00600 0.00155 -0.01091 0.38341 58 A33 -0.00395 0.00279 0.00157 0.44747 59 A34 0.06042 -0.05046 0.00103 0.45001 60 A35 0.02818 -0.01759 0.00610 0.53981 61 A36 -0.05806 -0.02946 -0.00157 0.59775 62 A37 -0.03934 0.01800 -0.02958 0.83819 63 A38 0.01027 0.00715 0.01467 1.02468 64 A39 0.02029 0.02108 0.000001000.00000 65 A40 0.01342 -0.03134 0.000001000.00000 66 A41 -0.04567 -0.01657 0.000001000.00000 67 A42 0.04738 -0.07661 0.000001000.00000 68 A43 0.01852 0.01505 0.000001000.00000 69 A44 -0.02906 0.03526 0.000001000.00000 70 A45 -0.00319 0.02481 0.000001000.00000 71 A46 -0.01086 -0.00582 0.000001000.00000 72 A47 0.00467 0.01443 0.000001000.00000 73 A48 0.00645 -0.00816 0.000001000.00000 74 A49 0.01684 -0.02614 0.000001000.00000 75 D1 0.08269 -0.08845 0.000001000.00000 76 D2 0.08018 -0.09406 0.000001000.00000 77 D3 0.09217 0.02335 0.000001000.00000 78 D4 0.08965 0.01773 0.000001000.00000 79 D5 0.09663 -0.04816 0.000001000.00000 80 D6 0.09412 -0.05378 0.000001000.00000 81 D7 0.00489 0.09030 0.000001000.00000 82 D8 0.00677 0.07020 0.000001000.00000 83 D9 0.00041 0.07375 0.000001000.00000 84 D10 0.00757 -0.00780 0.000001000.00000 85 D11 0.00945 -0.02790 0.000001000.00000 86 D12 0.00309 -0.02435 0.000001000.00000 87 D13 0.00602 0.04259 0.000001000.00000 88 D14 0.00790 0.02249 0.000001000.00000 89 D15 0.00154 0.02604 0.000001000.00000 90 D16 -0.11661 0.01280 0.000001000.00000 91 D17 -0.10658 0.01894 0.000001000.00000 92 D18 -0.11151 0.01208 0.000001000.00000 93 D19 -0.10868 -0.00615 0.000001000.00000 94 D20 -0.09864 -0.00001 0.000001000.00000 95 D21 -0.10357 -0.00687 0.000001000.00000 96 D22 -0.13775 -0.00947 0.000001000.00000 97 D23 -0.12772 -0.00332 0.000001000.00000 98 D24 -0.13265 -0.01019 0.000001000.00000 99 D25 -0.09504 0.00103 0.000001000.00000 100 D26 -0.09825 -0.03263 0.000001000.00000 101 D27 -0.09217 0.00442 0.000001000.00000 102 D28 -0.09538 -0.02924 0.000001000.00000 103 D29 0.07537 0.09441 0.000001000.00000 104 D30 0.07699 -0.01055 0.000001000.00000 105 D31 0.06200 0.04373 0.000001000.00000 106 D32 0.07915 0.13347 0.000001000.00000 107 D33 0.08077 0.02851 0.000001000.00000 108 D34 0.06577 0.08279 0.000001000.00000 109 D35 0.00536 -0.08395 0.000001000.00000 110 D36 0.00757 -0.07139 0.000001000.00000 111 D37 0.00151 -0.07578 0.000001000.00000 112 D38 0.01509 0.02361 0.000001000.00000 113 D39 0.01730 0.03617 0.000001000.00000 114 D40 0.01125 0.03178 0.000001000.00000 115 D41 0.03039 -0.03655 0.000001000.00000 116 D42 0.03260 -0.02399 0.000001000.00000 117 D43 0.02655 -0.02838 0.000001000.00000 118 D44 -0.10238 -0.00205 0.000001000.00000 119 D45 -0.10914 -0.00090 0.000001000.00000 120 D46 -0.11129 -0.00282 0.000001000.00000 121 D47 -0.10265 0.01743 0.000001000.00000 122 D48 -0.10941 0.01858 0.000001000.00000 123 D49 -0.11157 0.01665 0.000001000.00000 124 D50 -0.12607 -0.01067 0.000001000.00000 125 D51 -0.13283 -0.00952 0.000001000.00000 126 D52 -0.13499 -0.01145 0.000001000.00000 127 D53 -0.01846 0.00086 0.000001000.00000 128 D54 -0.01870 0.02364 0.000001000.00000 129 D55 -0.01187 0.01540 0.000001000.00000 130 D56 -0.01623 -0.00652 0.000001000.00000 131 D57 -0.01647 0.01626 0.000001000.00000 132 D58 -0.00964 0.00802 0.000001000.00000 133 D59 -0.00955 -0.00655 0.000001000.00000 134 D60 -0.00979 0.01623 0.000001000.00000 135 D61 -0.00296 0.00799 0.000001000.00000 136 D62 -0.08971 -0.01130 0.000001000.00000 137 D63 -0.04694 -0.04477 0.000001000.00000 138 D64 -0.06029 0.05370 0.000001000.00000 139 D65 -0.09785 0.01170 0.000001000.00000 140 D66 -0.05509 -0.02177 0.000001000.00000 141 D67 -0.06844 0.07670 0.000001000.00000 142 D68 0.11380 0.05228 0.000001000.00000 143 D69 0.12020 0.03430 0.000001000.00000 144 D70 0.06780 -0.01382 0.000001000.00000 145 D71 0.02974 -0.03900 0.000001000.00000 146 D72 0.00831 0.09594 0.000001000.00000 147 D73 0.00503 0.04253 0.000001000.00000 148 D74 -0.03303 0.01735 0.000001000.00000 149 D75 -0.05446 0.15229 0.000001000.00000 150 D76 0.02353 -0.05670 0.000001000.00000 151 D77 -0.01454 -0.08188 0.000001000.00000 152 D78 -0.03596 0.05306 0.000001000.00000 153 D79 0.10792 -0.02056 0.000001000.00000 154 D80 0.12549 0.01146 0.000001000.00000 155 D81 0.10495 0.01525 0.000001000.00000 156 D82 0.12252 0.04727 0.000001000.00000 157 D83 0.13565 -0.11390 0.000001000.00000 158 D84 0.15322 -0.08188 0.000001000.00000 159 D85 -0.13444 -0.04264 0.000001000.00000 160 D86 -0.14830 -0.06814 0.000001000.00000 RFO step: Lambda0=3.824727621D-07 Lambda=-6.64216118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10562455 RMS(Int)= 0.00419386 Iteration 2 RMS(Cart)= 0.00574927 RMS(Int)= 0.00144599 Iteration 3 RMS(Cart)= 0.00001457 RMS(Int)= 0.00144596 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64060 -0.00283 0.00000 -0.01002 -0.00955 2.63105 R2 2.81679 0.00055 0.00000 -0.01211 -0.01185 2.80494 R3 2.08284 -0.00090 0.00000 -0.00536 -0.00536 2.07749 R4 4.14229 -0.00156 0.00000 -0.04543 -0.04525 4.09704 R5 2.63663 0.00018 0.00000 0.00350 0.00409 2.64071 R6 2.07787 -0.00054 0.00000 -0.00241 -0.00241 2.07546 R7 2.64019 -0.00174 0.00000 -0.00494 -0.00486 2.63533 R8 2.07843 0.00001 0.00000 0.00012 0.00012 2.07856 R9 2.80376 0.00738 0.00000 0.03754 0.03723 2.84099 R10 2.08264 0.00077 0.00000 0.00393 0.00393 2.08656 R11 4.06643 0.00073 0.00000 0.01845 0.01799 4.08442 R12 2.87593 -0.00070 0.00000 -0.00338 -0.00354 2.87240 R13 2.12279 0.00036 0.00000 0.00277 0.00277 2.12556 R14 2.12475 0.00071 0.00000 0.00480 0.00480 2.12955 R15 2.12145 -0.00041 0.00000 -0.00180 -0.00180 2.11965 R16 2.13043 -0.00012 0.00000 -0.00073 -0.00073 2.12970 R17 2.84020 -0.01397 0.00000 -0.06320 -0.06312 2.77707 R18 2.67313 -0.00574 0.00000 -0.01888 -0.01863 2.65450 R19 2.31523 -0.01144 0.00000 -0.01946 -0.01946 2.29577 R20 2.66864 0.00077 0.00000 -0.00393 -0.00462 2.66402 R21 2.06702 -0.00197 0.00000 -0.00526 -0.00526 2.06176 R22 2.83180 -0.00575 0.00000 -0.03047 -0.03066 2.80115 R23 2.06910 -0.00149 0.00000 -0.00759 -0.00759 2.06151 R24 2.65167 0.00523 0.00000 0.02186 0.02194 2.67361 R25 2.28333 0.03033 0.00000 0.05359 0.05359 2.33692 A1 2.06045 0.00042 0.00000 -0.00188 -0.00127 2.05918 A2 2.12535 -0.00058 0.00000 -0.01240 -0.01265 2.11270 A3 1.58890 -0.00089 0.00000 0.03174 0.03010 1.61900 A4 2.03153 -0.00010 0.00000 0.00286 0.00227 2.03380 A5 1.79118 0.00169 0.00000 -0.00491 -0.00630 1.78488 A6 1.67621 -0.00013 0.00000 0.00142 0.00396 1.68016 A7 2.04941 0.00120 0.00000 0.00703 0.00660 2.05601 A8 2.11938 -0.00110 0.00000 -0.01114 -0.01097 2.10841 A9 2.10479 -0.00015 0.00000 0.00132 0.00121 2.10600 A10 2.07140 -0.00035 0.00000 -0.00867 -0.00971 2.06168 A11 2.09625 0.00042 0.00000 0.00879 0.00908 2.10533 A12 2.10098 -0.00006 0.00000 0.00198 0.00248 2.10347 A13 2.11080 -0.00077 0.00000 -0.00862 -0.00761 2.10319 A14 2.08754 -0.00035 0.00000 0.00439 0.00383 2.09137 A15 1.64046 -0.00105 0.00000 -0.04453 -0.04591 1.59456 A16 2.01216 0.00109 0.00000 0.01116 0.01088 2.02304 A17 1.69556 0.00136 0.00000 0.04495 0.04286 1.73842 A18 1.73549 -0.00023 0.00000 -0.01672 -0.01439 1.72110 A19 1.97204 -0.00118 0.00000 -0.00057 -0.00080 1.97124 A20 1.91816 0.00155 0.00000 0.01301 0.01311 1.93127 A21 1.89226 0.00091 0.00000 0.00929 0.00931 1.90157 A22 1.91886 -0.00068 0.00000 -0.01139 -0.01238 1.90648 A23 1.91812 -0.00006 0.00000 -0.00856 -0.00742 1.91069 A24 1.83956 -0.00047 0.00000 -0.00160 -0.00180 1.83775 A25 1.97787 0.00032 0.00000 -0.00846 -0.00955 1.96833 A26 1.93263 0.00036 0.00000 0.00309 0.00350 1.93613 A27 1.85298 -0.00023 0.00000 0.00014 0.00043 1.85341 A28 1.92745 -0.00043 0.00000 0.00495 0.00438 1.93183 A29 1.89838 0.00000 0.00000 0.00193 0.00317 1.90155 A30 1.86959 -0.00004 0.00000 -0.00155 -0.00173 1.86786 A31 1.90768 -0.00094 0.00000 -0.00515 -0.00624 1.90143 A32 2.35884 -0.00149 0.00000 -0.00711 -0.00702 2.35182 A33 2.01662 0.00243 0.00000 0.01266 0.01280 2.02942 A34 1.71646 -0.00071 0.00000 0.06196 0.06385 1.78031 A35 1.89174 0.00033 0.00000 0.01408 0.00733 1.89907 A36 1.54929 -0.00007 0.00000 -0.03596 -0.03283 1.51647 A37 1.86455 0.00236 0.00000 0.00607 0.00593 1.87048 A38 2.11935 -0.00198 0.00000 -0.02753 -0.02733 2.09203 A39 2.19440 -0.00033 0.00000 0.00434 0.00425 2.19865 A40 1.85606 -0.00044 0.00000 -0.00827 -0.01471 1.84135 A41 1.78880 0.00003 0.00000 -0.06252 -0.05875 1.73005 A42 1.60080 -0.00022 0.00000 0.00288 0.00534 1.60614 A43 1.85543 0.00172 0.00000 0.01825 0.01792 1.87336 A44 2.19270 0.00000 0.00000 0.00395 0.00395 2.19664 A45 2.08275 -0.00144 0.00000 0.01382 0.01231 2.09506 A46 1.92357 -0.00730 0.00000 -0.03916 -0.04051 1.88306 A47 2.34837 0.00025 0.00000 0.00405 0.00462 2.35299 A48 2.01111 0.00706 0.00000 0.03546 0.03601 2.04712 A49 1.87181 0.00419 0.00000 0.02228 0.02111 1.89292 D1 0.61857 0.00089 0.00000 0.01597 0.01651 0.63507 D2 -2.67070 0.00057 0.00000 -0.00513 -0.00573 -2.67643 D3 -2.91877 0.00015 0.00000 -0.01609 -0.01474 -2.93351 D4 0.07515 -0.00017 0.00000 -0.03719 -0.03698 0.03817 D5 -1.21257 -0.00062 0.00000 0.00423 0.00709 -1.20547 D6 1.78135 -0.00095 0.00000 -0.01687 -0.01515 1.76621 D7 -0.74546 0.00003 0.00000 -0.03626 -0.03678 -0.78224 D8 -2.92242 0.00007 0.00000 -0.03883 -0.03808 -2.96050 D9 1.33722 0.00007 0.00000 -0.03865 -0.03806 1.29916 D10 2.77071 0.00085 0.00000 -0.00251 -0.00360 2.76711 D11 0.59375 0.00089 0.00000 -0.00509 -0.00490 0.58885 D12 -1.42979 0.00089 0.00000 -0.00490 -0.00488 -1.43467 D13 0.96622 0.00009 0.00000 -0.00240 -0.00545 0.96077 D14 -1.21074 0.00012 0.00000 -0.00498 -0.00675 -1.21750 D15 3.04890 0.00013 0.00000 -0.00479 -0.00673 3.04217 D16 3.00922 0.00201 0.00000 -0.12499 -0.12492 2.88430 D17 1.07319 -0.00037 0.00000 -0.16114 -0.16170 0.91150 D18 -1.15162 -0.00005 0.00000 -0.15456 -0.15486 -1.30648 D19 0.93079 0.00156 0.00000 -0.13079 -0.13076 0.80003 D20 -1.00524 -0.00081 0.00000 -0.16694 -0.16754 -1.17278 D21 3.05314 -0.00050 0.00000 -0.16036 -0.16071 2.89243 D22 -1.14279 0.00129 0.00000 -0.13306 -0.13285 -1.27564 D23 -3.07882 -0.00108 0.00000 -0.16921 -0.16963 3.03474 D24 0.97955 -0.00077 0.00000 -0.16262 -0.16279 0.81676 D25 0.04555 -0.00012 0.00000 0.01413 0.01411 0.05966 D26 3.00539 -0.00005 0.00000 0.02729 0.02613 3.03152 D27 -2.94967 0.00029 0.00000 0.03616 0.03741 -2.91226 D28 0.01017 0.00036 0.00000 0.04932 0.04942 0.05959 D29 -0.57236 -0.00033 0.00000 -0.00976 -0.01007 -0.58242 D30 2.98834 -0.00049 0.00000 -0.03142 -0.03258 2.95576 D31 1.18682 0.00048 0.00000 0.01394 0.01078 1.19760 D32 2.75149 -0.00045 0.00000 -0.02368 -0.02278 2.72872 D33 0.02900 -0.00061 0.00000 -0.04534 -0.04529 -0.01628 D34 -1.77251 0.00036 0.00000 0.00002 -0.00193 -1.77445 D35 0.39741 0.00089 0.00000 -0.01230 -0.01180 0.38561 D36 2.54775 0.00033 0.00000 -0.01780 -0.01871 2.52904 D37 -1.73316 0.00110 0.00000 -0.00764 -0.00845 -1.74161 D38 3.13695 0.00075 0.00000 0.00720 0.00848 -3.13775 D39 -0.99590 0.00018 0.00000 0.00169 0.00157 -0.99432 D40 1.00638 0.00095 0.00000 0.01186 0.01184 1.01822 D41 -1.33101 0.00146 0.00000 0.01430 0.01782 -1.31319 D42 0.81933 0.00089 0.00000 0.00879 0.01091 0.83024 D43 2.82160 0.00166 0.00000 0.01896 0.02118 2.84278 D44 -1.00519 -0.00024 0.00000 -0.16571 -0.16431 -1.16950 D45 -2.94928 -0.00199 0.00000 -0.15776 -0.15684 -3.10612 D46 1.22951 -0.00044 0.00000 -0.16253 -0.16190 1.06760 D47 1.12206 -0.00101 0.00000 -0.17582 -0.17511 0.94695 D48 -0.82204 -0.00276 0.00000 -0.16787 -0.16764 -0.98967 D49 -2.92643 -0.00121 0.00000 -0.17265 -0.17270 -3.09913 D50 -3.11540 0.00041 0.00000 -0.15673 -0.15634 3.01144 D51 1.22368 -0.00134 0.00000 -0.14877 -0.14887 1.07481 D52 -0.88071 0.00021 0.00000 -0.15355 -0.15394 -1.03465 D53 0.23141 -0.00093 0.00000 0.03283 0.03277 0.26417 D54 2.41117 -0.00054 0.00000 0.03442 0.03362 2.44478 D55 -1.82504 -0.00084 0.00000 0.03654 0.03595 -1.78909 D56 -1.91854 -0.00160 0.00000 0.02482 0.02554 -1.89301 D57 0.26122 -0.00122 0.00000 0.02641 0.02639 0.28760 D58 2.30820 -0.00151 0.00000 0.02853 0.02872 2.33692 D59 2.34741 -0.00061 0.00000 0.03823 0.03884 2.38625 D60 -1.75602 -0.00022 0.00000 0.03982 0.03969 -1.71633 D61 0.29096 -0.00052 0.00000 0.04194 0.04203 0.33299 D62 -2.01336 -0.00052 0.00000 -0.02753 -0.02319 -2.03655 D63 -0.05548 0.00023 0.00000 0.01336 0.01295 -0.04253 D64 2.63480 0.00037 0.00000 -0.01827 -0.01707 2.61773 D65 1.11734 -0.00037 0.00000 0.02176 0.02467 1.14202 D66 3.07523 0.00038 0.00000 0.06265 0.06081 3.13603 D67 -0.51768 0.00053 0.00000 0.03102 0.03079 -0.48689 D68 0.05373 -0.00057 0.00000 -0.06215 -0.06171 -0.00798 D69 -3.07936 -0.00067 0.00000 -0.10056 -0.09950 3.10433 D70 -0.02929 0.00013 0.00000 0.18292 0.18253 0.15324 D71 1.86791 0.00069 0.00000 0.11703 0.11808 1.98600 D72 -1.85139 0.00078 0.00000 0.18393 0.18557 -1.66581 D73 -1.86349 -0.00021 0.00000 0.10476 0.10410 -1.75938 D74 0.03371 0.00035 0.00000 0.03887 0.03966 0.07337 D75 2.59760 0.00044 0.00000 0.10577 0.10715 2.70475 D76 1.75435 0.00014 0.00000 0.14871 0.14696 1.90130 D77 -2.63164 0.00069 0.00000 0.08281 0.08251 -2.54913 D78 -0.06775 0.00079 0.00000 0.14971 0.15000 0.08225 D79 1.94260 -0.00058 0.00000 -0.10760 -0.11131 1.83128 D80 -1.21818 0.00024 0.00000 -0.08222 -0.08610 -1.30428 D81 -0.00197 -0.00071 0.00000 -0.07986 -0.07778 -0.07974 D82 3.12044 0.00011 0.00000 -0.05448 -0.05256 3.06788 D83 -2.60938 -0.00128 0.00000 -0.13765 -0.13710 -2.74648 D84 0.51303 -0.00046 0.00000 -0.11226 -0.11189 0.40114 D85 -0.03272 0.00087 0.00000 0.08778 0.08590 0.05318 D86 3.12398 0.00027 0.00000 0.06798 0.06598 -3.09322 Item Value Threshold Converged? Maximum Force 0.030332 0.000450 NO RMS Force 0.003203 0.000300 NO Maximum Displacement 0.621469 0.001800 NO RMS Displacement 0.105944 0.001200 NO Predicted change in Energy=-5.788888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.291994 -0.874794 0.985384 2 6 0 -3.020372 -0.860619 0.418589 3 6 0 -2.482151 0.376983 0.056099 4 6 0 -3.217560 1.525002 0.349392 5 6 0 -4.720334 1.497807 0.316211 6 6 0 -5.291376 0.098505 0.478334 7 1 0 -2.399257 -1.766344 0.407878 8 1 0 -4.688625 -1.780640 1.465713 9 1 0 -2.750431 2.519433 0.239515 10 1 0 -5.146944 2.166759 1.113504 11 1 0 -5.072867 1.936675 -0.660030 12 1 0 -6.202044 0.115591 1.132962 13 1 0 -5.617589 -0.282853 -0.530752 14 1 0 -1.443966 0.454198 -0.298923 15 6 0 -4.868868 0.496799 3.429024 16 6 0 -3.604755 0.077772 2.807692 17 6 0 -2.898635 1.250073 2.469361 18 6 0 -3.683905 2.400523 2.976350 19 8 0 -4.893226 1.898803 3.512553 20 1 0 -3.161620 -0.883405 3.072521 21 1 0 -1.816832 1.334462 2.356865 22 8 0 -3.510078 3.624208 3.017246 23 8 0 -5.829675 -0.086254 3.890335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392293 0.000000 3 C 2.388734 1.397405 0.000000 4 C 2.705165 2.394757 1.394559 0.000000 5 C 2.502100 2.909042 2.516617 1.503386 0.000000 6 C 1.484309 2.465957 2.854395 2.520363 1.520007 7 H 2.170445 1.098288 2.173585 3.392050 4.006306 8 H 1.099358 2.173931 3.392768 3.786486 3.474273 9 H 3.801778 3.395540 2.166958 1.104162 2.220387 10 H 3.162025 3.764338 3.379723 2.172152 1.124798 11 H 3.349852 3.633319 3.107617 2.151876 1.126912 12 H 2.156602 3.403873 3.881438 3.392280 2.184735 13 H 2.099111 2.824995 3.257415 3.130996 2.166372 14 H 3.395134 2.174541 1.099924 2.170846 3.493150 15 C 2.861018 3.784473 4.133690 3.642547 3.273176 16 C 2.168060 2.632469 2.986809 2.878825 3.077092 17 C 2.942566 2.945421 2.599918 2.161380 2.831256 18 C 3.880904 4.197316 3.750572 2.808010 2.994231 19 O 3.800119 4.549133 4.480657 3.599052 3.226034 20 H 2.373596 2.657786 3.339020 3.635792 3.961945 21 H 3.590014 3.166039 2.579329 2.455258 3.552643 22 O 4.998087 5.206390 4.513257 3.407297 3.644432 23 O 3.380088 4.532642 5.110955 4.685890 4.063773 6 7 8 9 10 6 C 0.000000 7 H 3.441944 0.000000 8 H 2.206674 2.521988 0.000000 9 H 3.517716 4.303436 4.873477 0.000000 10 H 2.168404 4.849433 3.989494 2.575172 0.000000 11 H 2.173128 4.690519 4.299401 2.557830 1.789930 12 H 1.121671 4.304488 2.448847 4.300039 2.306708 13 H 1.126989 3.665983 2.663120 4.082489 2.987589 14 H 3.941219 2.518523 4.316973 2.502392 4.317391 15 C 3.007278 4.510889 3.012276 4.330333 2.868401 16 C 2.875939 3.257775 2.535621 3.645149 3.100401 17 C 3.318961 3.687528 3.660136 2.570107 2.780927 18 C 3.758102 5.060647 4.557807 2.894094 2.380194 19 O 3.550505 5.412227 4.215414 3.961001 2.427264 20 H 3.497115 2.908797 2.391361 4.446831 4.133130 21 H 4.138710 3.708472 4.329573 2.599795 3.650796 22 O 4.695708 6.091041 5.745311 3.084376 2.903054 23 O 3.459141 5.168944 3.170446 5.440573 3.640464 11 12 13 14 15 11 H 0.000000 12 H 2.793959 0.000000 13 H 2.289049 1.807841 0.000000 14 H 3.936630 4.980387 4.244541 0.000000 15 C 4.339955 2.682271 4.104664 5.062545 0.000000 16 C 4.199520 3.090641 3.914941 3.802863 1.469564 17 C 3.871923 3.739722 4.329348 3.226899 2.317368 18 C 3.920156 3.867818 4.820727 4.419607 2.287622 19 O 4.176620 3.248893 4.651091 5.339629 1.404701 20 H 5.053479 3.742200 4.401820 4.013248 2.224130 21 H 4.479517 4.713138 5.039821 2.822606 3.341576 22 O 4.337330 4.807036 5.682871 5.031377 3.434612 23 O 5.036945 2.789715 4.430535 6.089041 1.214870 16 17 18 19 20 16 C 0.000000 17 C 1.409739 0.000000 18 C 2.330210 1.482303 0.000000 19 O 2.339475 2.342540 1.414812 0.000000 20 H 1.091038 2.232643 3.326592 3.306474 0.000000 21 H 2.231408 1.090905 2.237456 3.334411 2.690642 22 O 3.553883 2.512082 1.236646 2.266153 4.521399 23 O 2.479776 3.520786 3.409362 2.227130 2.902204 21 22 23 21 H 0.000000 22 O 2.923375 0.000000 23 O 4.524696 4.462101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593440 -1.192786 -0.092721 2 6 0 -2.354026 -0.270169 -0.806000 3 6 0 -2.140787 1.086960 -0.550125 4 6 0 -1.132206 1.436177 0.347430 5 6 0 -0.817224 0.553178 1.522705 6 6 0 -1.271058 -0.883655 1.322793 7 1 0 -2.977857 -0.589478 -1.651643 8 1 0 -1.571960 -2.253498 -0.380849 9 1 0 -0.819828 2.491248 0.439193 10 1 0 0.285449 0.566024 1.744332 11 1 0 -1.310287 0.978392 2.442494 12 1 0 -0.507643 -1.599976 1.725567 13 1 0 -2.220977 -1.051866 1.905429 14 1 0 -2.639209 1.856751 -1.157438 15 6 0 1.262418 -1.241125 -0.257534 16 6 0 0.235020 -0.632972 -1.114401 17 6 0 0.394602 0.764996 -1.027320 18 6 0 1.592102 1.021674 -0.192254 19 8 0 2.060960 -0.223195 0.289581 20 1 0 -0.148519 -1.181814 -1.975815 21 1 0 0.089105 1.491283 -1.781807 22 8 0 2.216481 2.033219 0.148659 23 8 0 1.568723 -2.380116 0.033647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214979 0.8747369 0.6718216 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2635077933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998360 -0.043909 0.007125 0.036026 Ang= -6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.466899333716E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000374302 -0.001895013 0.003041042 2 6 0.005569196 0.000799098 -0.001561630 3 6 -0.000572937 -0.002445766 -0.001528949 4 6 -0.008572897 0.003492599 -0.000431845 5 6 0.006222946 0.001717495 -0.000024811 6 6 -0.001777518 0.002170355 -0.001471155 7 1 0.000738146 -0.000405075 -0.000591258 8 1 -0.000743527 -0.001984229 -0.000213290 9 1 -0.001543109 -0.000747173 0.000847585 10 1 0.001595536 0.000856319 -0.000399038 11 1 0.002710535 -0.001698330 0.000304866 12 1 0.000540993 0.001004888 0.001219160 13 1 -0.001955451 0.000384690 -0.000048367 14 1 -0.000092557 -0.000297643 0.000518241 15 6 0.001141654 0.004961344 0.002415780 16 6 0.009820690 -0.008072982 -0.007110048 17 6 0.005884227 0.001712260 -0.002413442 18 6 -0.002224249 0.028402439 0.000358316 19 8 0.000354464 0.015882071 0.001902008 20 1 0.002170352 -0.001546491 0.000561569 21 1 0.001688065 -0.000214578 -0.000126500 22 8 -0.007759021 -0.036039665 0.000113673 23 8 -0.012821234 -0.006036614 0.004638095 ------------------------------------------------------------------- Cartesian Forces: Max 0.036039665 RMS 0.006778328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036748819 RMS 0.003838868 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 17 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10112 -0.00839 0.00229 0.00829 0.01065 Eigenvalues --- 0.01242 0.01583 0.01910 0.02176 0.02581 Eigenvalues --- 0.02801 0.03318 0.03449 0.03530 0.03927 Eigenvalues --- 0.04371 0.04857 0.05062 0.05188 0.06568 Eigenvalues --- 0.07009 0.07453 0.07673 0.07719 0.08649 Eigenvalues --- 0.08953 0.08984 0.09710 0.10028 0.10473 Eigenvalues --- 0.11989 0.13597 0.14368 0.14948 0.15774 Eigenvalues --- 0.16143 0.20347 0.23347 0.24931 0.25270 Eigenvalues --- 0.26194 0.28630 0.30719 0.32258 0.35183 Eigenvalues --- 0.36183 0.37114 0.37209 0.37231 0.37237 Eigenvalues --- 0.37250 0.37253 0.37289 0.37451 0.37500 Eigenvalues --- 0.37809 0.38801 0.44719 0.45121 0.54165 Eigenvalues --- 0.59754 0.86016 1.029921000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.59931 0.57205 -0.15606 0.14310 -0.14110 D32 R1 R5 D83 D29 1 0.13660 -0.13605 0.12055 -0.10544 0.09997 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15014 -0.13605 -0.00203 -0.10112 2 R2 -0.05519 -0.03148 -0.00458 -0.00839 3 R3 -0.00094 -0.00343 -0.00231 0.00229 4 R4 -0.40306 0.57205 0.00081 0.00829 5 R5 -0.08570 0.12055 -0.00119 0.01065 6 R6 -0.00091 -0.00180 -0.00047 0.01242 7 R7 0.05626 -0.15606 0.00003 0.01583 8 R8 -0.00096 -0.00085 -0.00006 0.01910 9 R9 0.05517 -0.03044 -0.00010 0.02176 10 R10 -0.00110 -0.00297 -0.00125 0.02581 11 R11 -0.44112 0.59931 0.00004 0.02801 12 R12 0.00867 -0.01495 0.00015 0.03318 13 R13 -0.00176 -0.00047 0.00043 0.03449 14 R14 -0.00183 0.00214 -0.00030 0.03530 15 R15 -0.00166 0.00308 -0.00077 0.03927 16 R16 -0.00183 0.00367 -0.00149 0.04371 17 R17 0.00793 -0.01883 0.00037 0.04857 18 R18 0.01894 -0.01477 0.00050 0.05062 19 R19 0.00140 -0.00239 0.00036 0.05188 20 R20 0.10327 -0.14110 0.00024 0.06568 21 R21 -0.00068 -0.00635 0.00044 0.07009 22 R22 -0.01328 -0.00513 -0.00061 0.07453 23 R23 -0.00067 -0.01282 0.00053 0.07673 24 R24 0.00057 -0.00596 -0.00006 0.07719 25 R25 0.00070 0.00464 0.00205 0.08649 26 A1 -0.00751 0.03322 -0.00005 0.08953 27 A2 -0.02601 -0.00946 0.00046 0.08984 28 A3 0.01449 -0.04395 -0.00093 0.09710 29 A4 0.03181 0.01751 -0.00126 0.10028 30 A5 -0.01751 -0.01829 -0.00044 0.10473 31 A6 0.00414 -0.03795 -0.00062 0.11989 32 A7 0.04411 0.01197 0.00002 0.13597 33 A8 -0.02371 0.00538 -0.00239 0.14368 34 A9 -0.02046 -0.01791 0.00290 0.14948 35 A10 -0.04478 0.00637 0.00048 0.15774 36 A11 0.01961 -0.03072 0.00138 0.16143 37 A12 0.02436 0.01928 0.00040 0.20347 38 A13 0.00379 0.02767 -0.00209 0.23347 39 A14 0.02478 0.01798 -0.00039 0.24931 40 A15 -0.02035 -0.02776 -0.00256 0.25270 41 A16 -0.02972 -0.00816 -0.00327 0.26194 42 A17 0.00044 -0.03499 -0.00793 0.28630 43 A18 0.02574 -0.03362 0.01094 0.30719 44 A19 0.04321 0.01585 0.00471 0.32258 45 A20 -0.01728 -0.00547 -0.00712 0.35183 46 A21 -0.00928 -0.00798 0.00563 0.36183 47 A22 -0.01303 0.00362 -0.00084 0.37114 48 A23 -0.01382 -0.01050 0.00014 0.37209 49 A24 0.00757 0.00339 -0.00005 0.37231 50 A25 -0.04229 0.01059 -0.00075 0.37237 51 A26 0.01356 0.00952 -0.00052 0.37250 52 A27 0.01172 -0.01037 0.00013 0.37253 53 A28 0.01370 0.00386 0.00123 0.37289 54 A29 0.00973 -0.01194 0.00070 0.37451 55 A30 -0.00472 -0.00356 0.00299 0.37500 56 A31 0.01403 -0.00519 -0.00441 0.37809 57 A32 -0.01046 0.00171 0.01367 0.38801 58 A33 -0.00334 0.00276 -0.00064 0.44719 59 A34 0.06882 -0.05773 -0.00150 0.45121 60 A35 0.02228 -0.01476 -0.00804 0.54165 61 A36 -0.05440 -0.02627 0.00519 0.59754 62 A37 -0.04196 0.02350 0.03645 0.86016 63 A38 0.00962 0.00779 -0.01856 1.02992 64 A39 0.01998 0.01843 0.000001000.00000 65 A40 0.00979 -0.02979 0.000001000.00000 66 A41 -0.04649 -0.01097 0.000001000.00000 67 A42 0.05683 -0.07940 0.000001000.00000 68 A43 0.02337 0.01153 0.000001000.00000 69 A44 -0.03441 0.03477 0.000001000.00000 70 A45 -0.00390 0.01829 0.000001000.00000 71 A46 -0.00807 -0.00508 0.000001000.00000 72 A47 0.00140 0.01402 0.000001000.00000 73 A48 0.00658 -0.00907 0.000001000.00000 74 A49 0.02035 -0.02366 0.000001000.00000 75 D1 0.09171 -0.08662 0.000001000.00000 76 D2 0.08950 -0.09202 0.000001000.00000 77 D3 0.09508 0.02581 0.000001000.00000 78 D4 0.09287 0.02040 0.000001000.00000 79 D5 0.10514 -0.04732 0.000001000.00000 80 D6 0.10293 -0.05272 0.000001000.00000 81 D7 0.00578 0.09536 0.000001000.00000 82 D8 0.00916 0.07483 0.000001000.00000 83 D9 0.00122 0.08008 0.000001000.00000 84 D10 0.01620 -0.00514 0.000001000.00000 85 D11 0.01959 -0.02567 0.000001000.00000 86 D12 0.01164 -0.02042 0.000001000.00000 87 D13 0.01034 0.04357 0.000001000.00000 88 D14 0.01373 0.02304 0.000001000.00000 89 D15 0.00578 0.02828 0.000001000.00000 90 D16 -0.10324 0.01215 0.000001000.00000 91 D17 -0.09626 0.01793 0.000001000.00000 92 D18 -0.10093 0.01107 0.000001000.00000 93 D19 -0.09634 -0.00694 0.000001000.00000 94 D20 -0.08935 -0.00116 0.000001000.00000 95 D21 -0.09403 -0.00801 0.000001000.00000 96 D22 -0.12679 -0.00914 0.000001000.00000 97 D23 -0.11981 -0.00336 0.000001000.00000 98 D24 -0.12448 -0.01022 0.000001000.00000 99 D25 -0.09891 -0.00720 0.000001000.00000 100 D26 -0.10199 -0.03880 0.000001000.00000 101 D27 -0.09636 -0.00417 0.000001000.00000 102 D28 -0.09944 -0.03577 0.000001000.00000 103 D29 0.07055 0.09997 0.000001000.00000 104 D30 0.08046 -0.00665 0.000001000.00000 105 D31 0.05927 0.04630 0.000001000.00000 106 D32 0.07409 0.13660 0.000001000.00000 107 D33 0.08401 0.02998 0.000001000.00000 108 D34 0.06281 0.08293 0.000001000.00000 109 D35 0.01678 -0.08168 0.000001000.00000 110 D36 0.01806 -0.06961 0.000001000.00000 111 D37 0.01216 -0.07320 0.000001000.00000 112 D38 0.01878 0.02626 0.000001000.00000 113 D39 0.02005 0.03833 0.000001000.00000 114 D40 0.01416 0.03474 0.000001000.00000 115 D41 0.03973 -0.03402 0.000001000.00000 116 D42 0.04100 -0.02195 0.000001000.00000 117 D43 0.03511 -0.02554 0.000001000.00000 118 D44 -0.08983 -0.00126 0.000001000.00000 119 D45 -0.10099 -0.00144 0.000001000.00000 120 D46 -0.10246 -0.00209 0.000001000.00000 121 D47 -0.09021 0.01657 0.000001000.00000 122 D48 -0.10137 0.01640 0.000001000.00000 123 D49 -0.10285 0.01574 0.000001000.00000 124 D50 -0.11419 -0.01038 0.000001000.00000 125 D51 -0.12536 -0.01056 0.000001000.00000 126 D52 -0.12683 -0.01121 0.000001000.00000 127 D53 -0.02618 -0.00728 0.000001000.00000 128 D54 -0.02953 0.01627 0.000001000.00000 129 D55 -0.02142 0.00698 0.000001000.00000 130 D56 -0.02446 -0.01399 0.000001000.00000 131 D57 -0.02780 0.00956 0.000001000.00000 132 D58 -0.01970 0.00027 0.000001000.00000 133 D59 -0.01874 -0.01428 0.000001000.00000 134 D60 -0.02209 0.00927 0.000001000.00000 135 D61 -0.01398 -0.00001 0.000001000.00000 136 D62 -0.08030 -0.00913 0.000001000.00000 137 D63 -0.04127 -0.04187 0.000001000.00000 138 D64 -0.05896 0.05384 0.000001000.00000 139 D65 -0.08840 0.01688 0.000001000.00000 140 D66 -0.04936 -0.01586 0.000001000.00000 141 D67 -0.06706 0.07985 0.000001000.00000 142 D68 0.11259 0.05637 0.000001000.00000 143 D69 0.11875 0.03578 0.000001000.00000 144 D70 0.06738 -0.03152 0.000001000.00000 145 D71 0.02827 -0.05128 0.000001000.00000 146 D72 0.00052 0.08127 0.000001000.00000 147 D73 -0.00185 0.03030 0.000001000.00000 148 D74 -0.04096 0.01055 0.000001000.00000 149 D75 -0.06871 0.14310 0.000001000.00000 150 D76 0.02264 -0.06931 0.000001000.00000 151 D77 -0.01647 -0.08906 0.000001000.00000 152 D78 -0.04422 0.04349 0.000001000.00000 153 D79 0.10845 -0.00952 0.000001000.00000 154 D80 0.12785 0.01837 0.000001000.00000 155 D81 0.10931 0.02380 0.000001000.00000 156 D82 0.12871 0.05169 0.000001000.00000 157 D83 0.14643 -0.10544 0.000001000.00000 158 D84 0.16583 -0.07755 0.000001000.00000 159 D85 -0.13582 -0.05145 0.000001000.00000 160 D86 -0.15132 -0.07362 0.000001000.00000 RFO step: Lambda0=4.084342684D-05 Lambda=-1.13661461D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06671272 RMS(Int)= 0.00222628 Iteration 2 RMS(Cart)= 0.00273330 RMS(Int)= 0.00076248 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00076247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63105 0.00527 0.00000 0.01229 0.01168 2.64274 R2 2.80494 0.00424 0.00000 0.03131 0.03125 2.83619 R3 2.07749 0.00181 0.00000 0.00911 0.00911 2.08660 R4 4.09704 -0.00020 0.00000 0.01477 0.01422 4.11126 R5 2.64071 -0.00023 0.00000 -0.00243 -0.00319 2.63752 R6 2.07546 0.00076 0.00000 0.00312 0.00312 2.07858 R7 2.63533 0.00322 0.00000 -0.00140 -0.00149 2.63384 R8 2.07856 -0.00028 0.00000 -0.00244 -0.00244 2.07612 R9 2.84099 -0.00953 0.00000 -0.04887 -0.04861 2.79238 R10 2.08656 -0.00141 0.00000 -0.00579 -0.00579 2.08077 R11 4.08442 -0.00027 0.00000 0.01066 0.01148 4.09590 R12 2.87240 0.00063 0.00000 -0.00157 -0.00126 2.87113 R13 2.12556 -0.00038 0.00000 -0.00432 -0.00432 2.12124 R14 2.12955 -0.00177 0.00000 -0.00834 -0.00834 2.12122 R15 2.11965 0.00029 0.00000 0.00488 0.00488 2.12453 R16 2.12970 0.00048 0.00000 0.00064 0.00064 2.13034 R17 2.77707 0.01683 0.00000 0.06895 0.06884 2.84592 R18 2.65450 0.00807 0.00000 0.02595 0.02592 2.68042 R19 2.29577 0.01480 0.00000 0.02520 0.02520 2.32098 R20 2.66402 0.00191 0.00000 0.00047 0.00092 2.66494 R21 2.06176 0.00238 0.00000 0.00824 0.00824 2.07000 R22 2.80115 0.00491 0.00000 0.00567 0.00577 2.80691 R23 2.06151 0.00167 0.00000 0.00325 0.00325 2.06476 R24 2.67361 -0.00415 0.00000 -0.01642 -0.01633 2.65728 R25 2.33692 -0.03675 0.00000 -0.06294 -0.06294 2.27398 A1 2.05918 -0.00121 0.00000 0.00828 0.00895 2.06813 A2 2.11270 0.00048 0.00000 -0.02240 -0.02391 2.08879 A3 1.61900 0.00131 0.00000 0.05415 0.05440 1.67340 A4 2.03380 0.00083 0.00000 0.00881 0.00983 2.04364 A5 1.78488 -0.00170 0.00000 -0.07317 -0.07486 1.71002 A6 1.68016 0.00009 0.00000 0.02827 0.02997 1.71014 A7 2.05601 -0.00171 0.00000 0.00080 -0.00044 2.05557 A8 2.10841 0.00135 0.00000 0.00159 0.00224 2.11065 A9 2.10600 0.00037 0.00000 -0.00163 -0.00107 2.10493 A10 2.06168 0.00101 0.00000 -0.00032 -0.00105 2.06063 A11 2.10533 -0.00090 0.00000 -0.00505 -0.00465 2.10067 A12 2.10347 -0.00011 0.00000 0.00422 0.00450 2.10797 A13 2.10319 0.00078 0.00000 0.00120 0.00105 2.10423 A14 2.09137 0.00059 0.00000 0.02090 0.02050 2.11187 A15 1.59456 0.00032 0.00000 -0.00713 -0.00679 1.58776 A16 2.02304 -0.00134 0.00000 -0.02283 -0.02214 2.00090 A17 1.73842 -0.00053 0.00000 0.02438 0.02291 1.76133 A18 1.72110 0.00022 0.00000 -0.01360 -0.01263 1.70847 A19 1.97124 0.00240 0.00000 0.02471 0.02238 1.99362 A20 1.93127 -0.00202 0.00000 -0.01846 -0.01812 1.91315 A21 1.90157 -0.00164 0.00000 -0.02945 -0.02854 1.87303 A22 1.90648 0.00049 0.00000 0.00633 0.00669 1.91316 A23 1.91069 -0.00035 0.00000 -0.00317 -0.00176 1.90894 A24 1.83775 0.00101 0.00000 0.01955 0.01890 1.85665 A25 1.96833 -0.00095 0.00000 -0.00434 -0.00765 1.96068 A26 1.93613 0.00033 0.00000 0.00124 0.00248 1.93861 A27 1.85341 0.00106 0.00000 0.02577 0.02643 1.87984 A28 1.93183 0.00018 0.00000 -0.00994 -0.00969 1.92213 A29 1.90155 -0.00034 0.00000 -0.00068 0.00095 1.90251 A30 1.86786 -0.00022 0.00000 -0.01101 -0.01160 1.85626 A31 1.90143 -0.00042 0.00000 -0.00229 -0.00269 1.89874 A32 2.35182 0.00158 0.00000 0.00559 0.00570 2.35751 A33 2.02942 -0.00113 0.00000 -0.00266 -0.00255 2.02687 A34 1.78031 0.00152 0.00000 0.07802 0.07852 1.85883 A35 1.89907 -0.00073 0.00000 -0.01414 -0.01617 1.88290 A36 1.51647 0.00030 0.00000 -0.02377 -0.02296 1.49351 A37 1.87048 -0.00218 0.00000 -0.00999 -0.01028 1.86020 A38 2.09203 0.00139 0.00000 -0.00449 -0.00457 2.08746 A39 2.19865 0.00043 0.00000 -0.00234 -0.00230 2.19635 A40 1.84135 0.00077 0.00000 0.00182 -0.00029 1.84106 A41 1.73005 -0.00051 0.00000 -0.06067 -0.05943 1.67062 A42 1.60614 -0.00028 0.00000 0.01862 0.01947 1.62562 A43 1.87336 -0.00174 0.00000 -0.00104 -0.00198 1.87137 A44 2.19664 0.00015 0.00000 -0.00509 -0.00457 2.19207 A45 2.09506 0.00167 0.00000 0.02416 0.02400 2.11906 A46 1.88306 0.00785 0.00000 0.03247 0.03234 1.91541 A47 2.35299 -0.00050 0.00000 -0.00453 -0.00462 2.34837 A48 2.04712 -0.00735 0.00000 -0.02781 -0.02789 2.01923 A49 1.89292 -0.00345 0.00000 -0.01392 -0.01413 1.87878 D1 0.63507 -0.00102 0.00000 0.00614 0.00541 0.64048 D2 -2.67643 -0.00089 0.00000 0.01093 0.01022 -2.66621 D3 -2.93351 -0.00055 0.00000 -0.00540 -0.00511 -2.93862 D4 0.03817 -0.00043 0.00000 -0.00060 -0.00029 0.03788 D5 -1.20547 0.00043 0.00000 0.05804 0.05884 -1.14663 D6 1.76621 0.00055 0.00000 0.06284 0.06365 1.82986 D7 -0.78224 0.00083 0.00000 0.09097 0.09024 -0.69200 D8 -2.96050 0.00106 0.00000 0.10644 0.10683 -2.85367 D9 1.29916 0.00055 0.00000 0.10427 0.10414 1.40331 D10 2.76711 0.00044 0.00000 0.10965 0.10875 2.87586 D11 0.58885 0.00067 0.00000 0.12512 0.12533 0.71418 D12 -1.43467 0.00016 0.00000 0.12295 0.12265 -1.31202 D13 0.96077 0.00101 0.00000 0.11496 0.11302 1.07379 D14 -1.21750 0.00124 0.00000 0.13043 0.12961 -1.08789 D15 3.04217 0.00074 0.00000 0.12825 0.12692 -3.11409 D16 2.88430 -0.00188 0.00000 -0.07529 -0.07631 2.80799 D17 0.91150 0.00014 0.00000 -0.09470 -0.09494 0.81655 D18 -1.30648 -0.00030 0.00000 -0.08034 -0.08146 -1.38794 D19 0.80003 -0.00068 0.00000 -0.08585 -0.08496 0.71507 D20 -1.17278 0.00134 0.00000 -0.10526 -0.10359 -1.27637 D21 2.89243 0.00090 0.00000 -0.09090 -0.09010 2.80232 D22 -1.27564 -0.00117 0.00000 -0.08589 -0.08534 -1.36098 D23 3.03474 0.00085 0.00000 -0.10530 -0.10397 2.93077 D24 0.81676 0.00041 0.00000 -0.09094 -0.09048 0.72628 D25 0.05966 -0.00044 0.00000 -0.05339 -0.05310 0.00656 D26 3.03152 -0.00046 0.00000 -0.06064 -0.06039 2.97113 D27 -2.91226 -0.00066 0.00000 -0.05851 -0.05824 -2.97050 D28 0.05959 -0.00068 0.00000 -0.06575 -0.06552 -0.00593 D29 -0.58242 -0.00022 0.00000 0.00214 0.00293 -0.57949 D30 2.95576 0.00000 0.00000 0.00932 0.00958 2.96534 D31 1.19760 -0.00052 0.00000 0.02652 0.02579 1.22338 D32 2.72872 -0.00011 0.00000 0.01032 0.01118 2.73990 D33 -0.01628 0.00011 0.00000 0.01749 0.01783 0.00154 D34 -1.77445 -0.00042 0.00000 0.03469 0.03403 -1.74042 D35 0.38561 0.00003 0.00000 0.08858 0.08928 0.47489 D36 2.52904 0.00090 0.00000 0.10087 0.10043 2.62947 D37 -1.74161 0.00005 0.00000 0.09709 0.09729 -1.64432 D38 -3.13775 0.00022 0.00000 0.09096 0.09199 -3.04576 D39 -0.99432 0.00109 0.00000 0.10326 0.10313 -0.89119 D40 1.01822 0.00023 0.00000 0.09947 0.10000 1.11821 D41 -1.31319 -0.00021 0.00000 0.08173 0.08291 -1.23028 D42 0.83024 0.00066 0.00000 0.09403 0.09406 0.92430 D43 2.84278 -0.00020 0.00000 0.09024 0.09092 2.93370 D44 -1.16950 -0.00006 0.00000 -0.07500 -0.07556 -1.24506 D45 -3.10612 0.00177 0.00000 -0.05264 -0.05293 3.12413 D46 1.06760 0.00020 0.00000 -0.07289 -0.07298 0.99462 D47 0.94695 0.00074 0.00000 -0.07211 -0.07293 0.87402 D48 -0.98967 0.00257 0.00000 -0.04975 -0.05031 -1.03998 D49 -3.09913 0.00100 0.00000 -0.07000 -0.07036 3.11369 D50 3.01144 -0.00074 0.00000 -0.09334 -0.09377 2.91767 D51 1.07481 0.00109 0.00000 -0.07098 -0.07115 1.00366 D52 -1.03465 -0.00049 0.00000 -0.09123 -0.09120 -1.12584 D53 0.26417 -0.00012 0.00000 -0.12393 -0.12440 0.13977 D54 2.44478 -0.00027 0.00000 -0.13328 -0.13419 2.31059 D55 -1.78909 -0.00064 0.00000 -0.15288 -0.15324 -1.94233 D56 -1.89301 0.00044 0.00000 -0.12207 -0.12179 -2.01480 D57 0.28760 0.00029 0.00000 -0.13141 -0.13158 0.15602 D58 2.33692 -0.00008 0.00000 -0.15102 -0.15063 2.18628 D59 2.38625 -0.00085 0.00000 -0.14716 -0.14720 2.23905 D60 -1.71633 -0.00099 0.00000 -0.15651 -0.15699 -1.87332 D61 0.33299 -0.00137 0.00000 -0.17611 -0.17604 0.15694 D62 -2.03655 0.00135 0.00000 0.02452 0.02594 -2.01061 D63 -0.04253 0.00039 0.00000 0.03900 0.03878 -0.00375 D64 2.61773 -0.00024 0.00000 0.00782 0.00827 2.62600 D65 1.14202 0.00036 0.00000 0.00116 0.00211 1.14413 D66 3.13603 -0.00061 0.00000 0.01564 0.01495 -3.13220 D67 -0.48689 -0.00123 0.00000 -0.01554 -0.01556 -0.50245 D68 -0.00798 0.00016 0.00000 -0.00237 -0.00232 -0.01029 D69 3.10433 0.00101 0.00000 0.01633 0.01663 3.12096 D70 0.15324 0.00032 0.00000 0.08697 0.08659 0.23983 D71 1.98600 -0.00058 0.00000 0.01988 0.02001 2.00601 D72 -1.66581 -0.00001 0.00000 0.06330 0.06328 -1.60253 D73 -1.75938 -0.00007 0.00000 0.00847 0.00869 -1.75070 D74 0.07337 -0.00097 0.00000 -0.05861 -0.05789 0.01548 D75 2.70475 -0.00040 0.00000 -0.01519 -0.01462 2.69013 D76 1.90130 0.00034 0.00000 0.04308 0.04270 1.94400 D77 -2.54913 -0.00056 0.00000 -0.02400 -0.02388 -2.57301 D78 0.08225 0.00000 0.00000 0.01942 0.01939 0.10164 D79 1.83128 0.00070 0.00000 0.03431 0.03408 1.86536 D80 -1.30428 0.00011 0.00000 0.00683 0.00629 -1.29799 D81 -0.07974 0.00054 0.00000 0.05617 0.05706 -0.02268 D82 3.06788 -0.00004 0.00000 0.02869 0.02927 3.09715 D83 -2.74648 0.00046 0.00000 0.02536 0.02548 -2.72100 D84 0.40114 -0.00012 0.00000 -0.00211 -0.00231 0.39883 D85 0.05318 -0.00049 0.00000 -0.03281 -0.03304 0.02014 D86 -3.09322 -0.00001 0.00000 -0.01083 -0.01102 -3.10425 Item Value Threshold Converged? Maximum Force 0.036749 0.000450 NO RMS Force 0.003839 0.000300 NO Maximum Displacement 0.256657 0.001800 NO RMS Displacement 0.066932 0.001200 NO Predicted change in Energy=-8.189928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.242277 -0.903266 0.954026 2 6 0 -2.979801 -0.843043 0.355477 3 6 0 -2.463554 0.417567 0.051537 4 6 0 -3.232807 1.535375 0.369891 5 6 0 -4.707870 1.475327 0.306078 6 6 0 -5.285445 0.087431 0.526399 7 1 0 -2.349850 -1.740929 0.272866 8 1 0 -4.599429 -1.856322 1.382205 9 1 0 -2.811449 2.550659 0.306079 10 1 0 -5.146739 2.189077 1.053060 11 1 0 -5.013984 1.849538 -0.706971 12 1 0 -6.128524 0.132571 1.268779 13 1 0 -5.733022 -0.281647 -0.440204 14 1 0 -1.418400 0.527099 -0.268852 15 6 0 -4.921915 0.551530 3.460876 16 6 0 -3.653754 0.061485 2.813078 17 6 0 -2.899818 1.207603 2.486386 18 6 0 -3.675534 2.389145 2.943004 19 8 0 -4.892051 1.968807 3.509326 20 1 0 -3.246246 -0.916160 3.092443 21 1 0 -1.812799 1.245482 2.382542 22 8 0 -3.480926 3.576636 2.947014 23 8 0 -5.916913 0.014722 3.940783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398476 0.000000 3 C 2.392267 1.395718 0.000000 4 C 2.703186 2.391880 1.393769 0.000000 5 C 2.508848 2.891972 2.494113 1.477663 0.000000 6 C 1.500848 2.492186 2.880547 2.516815 1.519339 7 H 2.178747 1.099937 2.172791 3.394583 3.988190 8 H 1.104179 2.168894 3.391638 3.794212 3.502813 9 H 3.794299 3.398234 2.176213 1.101098 2.180080 10 H 3.223422 3.791569 3.367607 2.134756 1.122510 11 H 3.306414 3.537893 3.021683 2.104975 1.122500 12 H 2.174845 3.420585 3.872325 3.340814 2.179001 13 H 2.133684 2.920359 3.379368 3.195137 2.166756 14 H 3.393473 2.169112 1.098633 2.171793 3.471353 15 C 2.977018 3.919202 4.205363 3.657216 3.294233 16 C 2.175586 2.704105 3.028114 2.884217 3.065152 17 C 2.933613 2.958431 2.596723 2.167456 2.845078 18 C 3.888084 4.198378 3.703592 2.746970 2.975594 19 O 3.898790 4.637883 4.501138 3.577290 3.246266 20 H 2.359040 2.750877 3.411531 3.663672 3.952137 21 H 3.544029 3.135733 2.557833 2.480167 3.570150 22 O 4.961974 5.147888 4.404378 3.296950 3.591022 23 O 3.545113 4.713471 5.216723 4.718907 4.099541 6 7 8 9 10 6 C 0.000000 7 H 3.467693 0.000000 8 H 2.231860 2.510887 0.000000 9 H 3.498098 4.316469 4.876105 0.000000 10 H 2.171067 4.886332 4.095503 2.478367 0.000000 11 H 2.167928 4.577023 4.274331 2.523688 1.797393 12 H 1.124254 4.333615 2.511313 4.216269 2.289029 13 H 1.127326 3.752842 2.661918 4.136966 2.945852 14 H 3.972376 2.510977 4.304141 2.523079 4.290704 15 C 2.993109 4.694070 3.197284 4.289910 2.920563 16 C 2.809268 3.376616 2.572874 3.631874 3.138999 17 C 3.284440 3.727730 3.673626 2.562293 2.840135 18 C 3.705359 5.093583 4.616673 2.779586 2.403405 19 O 3.548548 5.540722 4.386557 3.863708 2.479239 20 H 3.427844 3.071446 2.374853 4.468972 4.172944 21 H 4.104342 3.695647 4.288026 2.648110 3.711207 22 O 4.614133 6.058622 5.763395 2.911248 2.878770 23 O 3.473048 5.409239 3.432622 5.411650 3.695935 11 12 13 14 15 11 H 0.000000 12 H 2.844954 0.000000 13 H 2.264979 1.802393 0.000000 14 H 3.856037 4.970436 4.393108 0.000000 15 C 4.366263 2.537070 4.070688 5.117234 0.000000 16 C 4.175895 2.917944 3.876201 3.835609 1.505994 17 C 3.883208 3.614249 4.337030 3.201410 2.338576 18 C 3.924912 3.729922 4.776241 4.344870 2.280019 19 O 4.219745 3.149711 4.622830 5.330985 1.418419 20 H 5.020909 3.568349 4.366492 4.089294 2.257814 21 H 4.489717 4.593966 5.066376 2.775161 3.363179 22 O 4.322585 4.657020 5.606383 4.888302 3.389952 23 O 5.077740 2.682960 4.394849 6.182247 1.228208 16 17 18 19 20 16 C 0.000000 17 C 1.410225 0.000000 18 C 2.331385 1.485354 0.000000 19 O 2.378238 2.365339 1.406171 0.000000 20 H 1.095399 2.235551 3.336415 3.347462 0.000000 21 H 2.230768 1.092625 2.256517 3.357772 2.689131 22 O 3.521945 2.482375 1.203339 2.211918 4.501272 23 O 2.528990 3.555432 3.414268 2.248321 2.952742 21 22 23 21 H 0.000000 22 O 2.921568 0.000000 23 O 4.559236 4.428187 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.591261 -1.257980 -0.132409 2 6 0 -2.409653 -0.321742 -0.772274 3 6 0 -2.192653 1.028869 -0.495166 4 6 0 -1.171309 1.360084 0.393510 5 6 0 -0.842238 0.469412 1.525722 6 6 0 -1.173270 -0.993694 1.284623 7 1 0 -3.090020 -0.625059 -1.581572 8 1 0 -1.600223 -2.310501 -0.466070 9 1 0 -0.848182 2.404802 0.522237 10 1 0 0.245705 0.572314 1.782277 11 1 0 -1.414198 0.838418 2.418303 12 1 0 -0.301422 -1.640803 1.576308 13 1 0 -2.028563 -1.292002 1.955704 14 1 0 -2.696104 1.805128 -1.087579 15 6 0 1.381682 -1.174710 -0.263976 16 6 0 0.253485 -0.646668 -1.110358 17 6 0 0.329751 0.760215 -1.050389 18 6 0 1.498400 1.101405 -0.199433 19 8 0 2.102275 -0.077325 0.273058 20 1 0 -0.103810 -1.233875 -1.963251 21 1 0 -0.040818 1.450270 -1.812184 22 8 0 2.024594 2.129185 0.139407 23 8 0 1.795634 -2.291838 0.034625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2299144 0.8677088 0.6666322 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8994603049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 -0.006595 -0.005656 -0.028525 Ang= -3.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.470493597750E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005198489 0.003474575 -0.004660633 2 6 -0.003327329 -0.000487229 0.003950639 3 6 0.000659808 -0.000907249 -0.000883137 4 6 0.009800302 0.001138405 -0.000050113 5 6 -0.008323371 0.000321499 0.000525134 6 6 0.004675144 -0.006428746 0.002591152 7 1 -0.000291133 0.000615356 0.000526836 8 1 -0.001074626 0.002751527 -0.000794942 9 1 0.002816040 0.000951800 0.000157301 10 1 -0.001932912 0.001686215 0.000537747 11 1 -0.001469938 0.000500624 -0.002393140 12 1 0.002049642 -0.000883751 0.000541103 13 1 0.000736590 -0.000793149 0.001296330 14 1 0.000515931 0.000234667 -0.000831359 15 6 -0.004937044 -0.004114952 -0.000078686 16 6 -0.006004012 0.000313549 0.006878478 17 6 -0.005300832 -0.004289218 -0.000826884 18 6 -0.002691636 -0.031393097 0.001967538 19 8 -0.003361384 -0.015239462 0.000798211 20 1 -0.000776412 0.001716776 0.000432453 21 1 -0.000576446 0.001236705 -0.000124451 22 8 0.007572151 0.040716135 -0.001390630 23 8 0.016439955 0.008879018 -0.008168949 ------------------------------------------------------------------- Cartesian Forces: Max 0.040716135 RMS 0.007538389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041399884 RMS 0.004219651 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10015 -0.00236 0.00345 0.00828 0.01079 Eigenvalues --- 0.01246 0.01584 0.01917 0.02170 0.02588 Eigenvalues --- 0.02808 0.03353 0.03443 0.03496 0.03979 Eigenvalues --- 0.04411 0.04828 0.05033 0.05149 0.06525 Eigenvalues --- 0.07015 0.07377 0.07658 0.07748 0.08564 Eigenvalues --- 0.08942 0.09114 0.09494 0.10243 0.10660 Eigenvalues --- 0.11918 0.13573 0.14508 0.14868 0.15765 Eigenvalues --- 0.16147 0.20413 0.23375 0.24944 0.25275 Eigenvalues --- 0.26179 0.28811 0.31204 0.32341 0.35250 Eigenvalues --- 0.36225 0.37117 0.37210 0.37231 0.37237 Eigenvalues --- 0.37250 0.37253 0.37289 0.37448 0.37514 Eigenvalues --- 0.37898 0.39075 0.44740 0.45182 0.54252 Eigenvalues --- 0.59729 0.88233 1.035021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60006 0.56985 -0.15425 0.14085 -0.14031 R1 D32 R5 D83 D29 1 -0.13800 0.13706 0.12011 -0.10640 0.10085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15201 -0.13800 0.00125 -0.10015 2 R2 -0.05583 -0.03108 -0.00283 -0.00236 3 R3 -0.00230 -0.00357 -0.00216 0.00345 4 R4 -0.41159 0.56985 0.00017 0.00828 5 R5 -0.08626 0.12011 -0.00180 0.01079 6 R6 -0.00201 -0.00187 0.00043 0.01246 7 R7 0.05700 -0.15425 -0.00042 0.01584 8 R8 -0.00193 -0.00078 -0.00065 0.01917 9 R9 0.05850 -0.03073 0.00093 0.02170 10 R10 -0.00209 -0.00287 0.00081 0.02588 11 R11 -0.44866 0.60006 0.00000 0.02808 12 R12 0.00790 -0.01441 -0.00037 0.03353 13 R13 -0.00353 -0.00041 -0.00057 0.03443 14 R14 -0.00353 0.00222 0.00097 0.03496 15 R15 -0.00365 0.00310 0.00169 0.03979 16 R16 -0.00386 0.00353 0.00111 0.04411 17 R17 0.00902 -0.01976 0.00107 0.04828 18 R18 0.02062 -0.01559 0.00021 0.05033 19 R19 0.00203 -0.00287 -0.00060 0.05149 20 R20 0.10399 -0.14031 -0.00119 0.06525 21 R21 -0.00171 -0.00640 0.00013 0.07015 22 R22 -0.01325 -0.00390 0.00049 0.07377 23 R23 -0.00152 -0.01285 -0.00017 0.07658 24 R24 0.00184 -0.00589 0.00129 0.07748 25 R25 0.00370 0.00559 -0.00050 0.08564 26 A1 -0.00661 0.03185 0.00208 0.08942 27 A2 -0.02888 -0.00638 0.00012 0.09114 28 A3 0.01550 -0.04358 -0.00066 0.09494 29 A4 0.03020 0.01691 0.00053 0.10243 30 A5 -0.01508 -0.01904 -0.00083 0.10660 31 A6 0.01107 -0.03602 -0.00012 0.11918 32 A7 0.04090 0.01140 -0.00048 0.13573 33 A8 -0.02175 0.00551 -0.00138 0.14508 34 A9 -0.01891 -0.01734 -0.00062 0.14868 35 A10 -0.04858 0.00746 -0.00030 0.15765 36 A11 0.02203 -0.03160 0.00043 0.16147 37 A12 0.02624 0.01894 -0.00033 0.20413 38 A13 0.00124 0.02833 0.00012 0.23375 39 A14 0.02339 0.01706 -0.00133 0.24944 40 A15 -0.01549 -0.02650 -0.00134 0.25275 41 A16 -0.03040 -0.00735 0.00067 0.26179 42 A17 0.00249 -0.03743 0.00830 0.28811 43 A18 0.03124 -0.03363 -0.01392 0.31204 44 A19 0.04239 0.01623 0.00178 0.32341 45 A20 -0.01578 -0.00653 0.00502 0.35250 46 A21 -0.01024 -0.00757 -0.00112 0.36225 47 A22 -0.01535 0.00425 0.00052 0.37117 48 A23 -0.01120 -0.01105 -0.00045 0.37210 49 A24 0.00824 0.00358 0.00025 0.37231 50 A25 -0.04531 0.01043 -0.00005 0.37237 51 A26 0.01170 0.01069 0.00020 0.37250 52 A27 0.01429 -0.01101 -0.00015 0.37253 53 A28 0.01400 0.00353 0.00044 0.37289 54 A29 0.01167 -0.01158 -0.00033 0.37448 55 A30 -0.00398 -0.00371 -0.00240 0.37514 56 A31 0.01610 -0.00557 0.00667 0.37898 57 A32 -0.01439 0.00217 -0.01185 0.39075 58 A33 -0.00164 0.00314 -0.00204 0.44740 59 A34 0.07142 -0.06049 0.00118 0.45182 60 A35 0.01977 -0.01258 0.00661 0.54252 61 A36 -0.04724 -0.02484 -0.00046 0.59729 62 A37 -0.04384 0.02564 -0.04212 0.88233 63 A38 0.00987 0.00954 0.02232 1.03502 64 A39 0.01692 0.01724 0.000001000.00000 65 A40 0.00931 -0.02984 0.000001000.00000 66 A41 -0.04071 -0.00880 0.000001000.00000 67 A42 0.06334 -0.08121 0.000001000.00000 68 A43 0.02340 0.00830 0.000001000.00000 69 A44 -0.03848 0.03583 0.000001000.00000 70 A45 -0.00401 0.01577 0.000001000.00000 71 A46 -0.00995 -0.00369 0.000001000.00000 72 A47 -0.00086 0.01351 0.000001000.00000 73 A48 0.01113 -0.00938 0.000001000.00000 74 A49 0.01727 -0.02389 0.000001000.00000 75 D1 0.10205 -0.08840 0.000001000.00000 76 D2 0.10203 -0.09304 0.000001000.00000 77 D3 0.09639 0.02199 0.000001000.00000 78 D4 0.09638 0.01735 0.000001000.00000 79 D5 0.11205 -0.04827 0.000001000.00000 80 D6 0.11204 -0.05291 0.000001000.00000 81 D7 0.00212 0.09822 0.000001000.00000 82 D8 0.00847 0.07784 0.000001000.00000 83 D9 -0.00148 0.08293 0.000001000.00000 84 D10 0.02210 -0.00337 0.000001000.00000 85 D11 0.02845 -0.02375 0.000001000.00000 86 D12 0.01850 -0.01866 0.000001000.00000 87 D13 0.00977 0.04436 0.000001000.00000 88 D14 0.01612 0.02398 0.000001000.00000 89 D15 0.00617 0.02907 0.000001000.00000 90 D16 -0.08813 0.01004 0.000001000.00000 91 D17 -0.08167 0.01583 0.000001000.00000 92 D18 -0.08617 0.00786 0.000001000.00000 93 D19 -0.08174 -0.00932 0.000001000.00000 94 D20 -0.07528 -0.00353 0.000001000.00000 95 D21 -0.07978 -0.01150 0.000001000.00000 96 D22 -0.11212 -0.01378 0.000001000.00000 97 D23 -0.10565 -0.00798 0.000001000.00000 98 D24 -0.11015 -0.01595 0.000001000.00000 99 D25 -0.10342 -0.01000 0.000001000.00000 100 D26 -0.10285 -0.04072 0.000001000.00000 101 D27 -0.10310 -0.00762 0.000001000.00000 102 D28 -0.10254 -0.03835 0.000001000.00000 103 D29 0.06537 0.10085 0.000001000.00000 104 D30 0.08901 -0.00838 0.000001000.00000 105 D31 0.05902 0.04524 0.000001000.00000 106 D32 0.06529 0.13706 0.000001000.00000 107 D33 0.08893 0.02783 0.000001000.00000 108 D34 0.05895 0.08145 0.000001000.00000 109 D35 0.03221 -0.08069 0.000001000.00000 110 D36 0.03052 -0.06841 0.000001000.00000 111 D37 0.02663 -0.07161 0.000001000.00000 112 D38 0.02129 0.02672 0.000001000.00000 113 D39 0.01961 0.03900 0.000001000.00000 114 D40 0.01572 0.03580 0.000001000.00000 115 D41 0.04880 -0.03356 0.000001000.00000 116 D42 0.04712 -0.02127 0.000001000.00000 117 D43 0.04323 -0.02448 0.000001000.00000 118 D44 -0.07426 -0.00405 0.000001000.00000 119 D45 -0.08749 -0.00380 0.000001000.00000 120 D46 -0.08790 -0.00628 0.000001000.00000 121 D47 -0.07630 0.01364 0.000001000.00000 122 D48 -0.08953 0.01389 0.000001000.00000 123 D49 -0.08994 0.01141 0.000001000.00000 124 D50 -0.09860 -0.01326 0.000001000.00000 125 D51 -0.11183 -0.01302 0.000001000.00000 126 D52 -0.11224 -0.01549 0.000001000.00000 127 D53 -0.03482 -0.01242 0.000001000.00000 128 D54 -0.04196 0.01169 0.000001000.00000 129 D55 -0.03208 0.00250 0.000001000.00000 130 D56 -0.03290 -0.01889 0.000001000.00000 131 D57 -0.04004 0.00522 0.000001000.00000 132 D58 -0.03016 -0.00396 0.000001000.00000 133 D59 -0.02771 -0.01931 0.000001000.00000 134 D60 -0.03486 0.00480 0.000001000.00000 135 D61 -0.02497 -0.00438 0.000001000.00000 136 D62 -0.06864 -0.00916 0.000001000.00000 137 D63 -0.03314 -0.03981 0.000001000.00000 138 D64 -0.05763 0.05321 0.000001000.00000 139 D65 -0.07644 0.01602 0.000001000.00000 140 D66 -0.04094 -0.01463 0.000001000.00000 141 D67 -0.06544 0.07839 0.000001000.00000 142 D68 0.10476 0.05572 0.000001000.00000 143 D69 0.11075 0.03592 0.000001000.00000 144 D70 0.05573 -0.03668 0.000001000.00000 145 D71 0.02237 -0.05458 0.000001000.00000 146 D72 -0.01695 0.07777 0.000001000.00000 147 D73 -0.01446 0.02640 0.000001000.00000 148 D74 -0.04782 0.00850 0.000001000.00000 149 D75 -0.08714 0.14085 0.000001000.00000 150 D76 0.01654 -0.07149 0.000001000.00000 151 D77 -0.01682 -0.08939 0.000001000.00000 152 D78 -0.05614 0.04295 0.000001000.00000 153 D79 0.11576 -0.00743 0.000001000.00000 154 D80 0.13505 0.01973 0.000001000.00000 155 D81 0.11559 0.02585 0.000001000.00000 156 D82 0.13488 0.05301 0.000001000.00000 157 D83 0.16454 -0.10640 0.000001000.00000 158 D84 0.18383 -0.07924 0.000001000.00000 159 D85 -0.13579 -0.05129 0.000001000.00000 160 D86 -0.15094 -0.07308 0.000001000.00000 RFO step: Lambda0=1.562740718D-05 Lambda=-6.80017608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08710543 RMS(Int)= 0.00967522 Iteration 2 RMS(Cart)= 0.00905201 RMS(Int)= 0.00118089 Iteration 3 RMS(Cart)= 0.00011620 RMS(Int)= 0.00117503 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00117503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64274 -0.00277 0.00000 -0.00989 -0.00969 2.63304 R2 2.83619 -0.00891 0.00000 -0.03819 -0.03823 2.79796 R3 2.08660 -0.00234 0.00000 -0.00459 -0.00459 2.08201 R4 4.11126 -0.00078 0.00000 -0.03796 -0.03864 4.07262 R5 2.63752 0.00131 0.00000 -0.00876 -0.00823 2.62929 R6 2.07858 -0.00071 0.00000 -0.00149 -0.00149 2.07709 R7 2.63384 0.00040 0.00000 0.00483 0.00512 2.63897 R8 2.07612 0.00076 0.00000 0.00180 0.00180 2.07792 R9 2.79238 0.01061 0.00000 0.04199 0.04244 2.83481 R10 2.08077 0.00195 0.00000 0.00666 0.00666 2.08744 R11 4.09590 0.00021 0.00000 -0.01503 -0.01496 4.08094 R12 2.87113 0.00221 0.00000 0.01474 0.01524 2.88637 R13 2.12124 0.00219 0.00000 0.00653 0.00653 2.12776 R14 2.12122 0.00273 0.00000 0.01047 0.01047 2.13168 R15 2.12453 -0.00122 0.00000 0.00039 0.00039 2.12493 R16 2.13034 -0.00114 0.00000 -0.00478 -0.00478 2.12556 R17 2.84592 -0.01367 0.00000 -0.04366 -0.04348 2.80244 R18 2.68042 -0.00890 0.00000 -0.02754 -0.02820 2.65222 R19 2.32098 -0.02039 0.00000 -0.03020 -0.03020 2.29078 R20 2.66494 -0.00044 0.00000 -0.00229 -0.00254 2.66240 R21 2.07000 -0.00171 0.00000 -0.00467 -0.00467 2.06533 R22 2.80691 0.00142 0.00000 0.01484 0.01512 2.82203 R23 2.06476 -0.00052 0.00000 -0.00097 -0.00097 2.06380 R24 2.65728 0.00421 0.00000 0.01241 0.01180 2.66907 R25 2.27398 0.04140 0.00000 0.06708 0.06708 2.34106 A1 2.06813 0.00140 0.00000 0.03820 0.03628 2.10441 A2 2.08879 0.00026 0.00000 -0.01016 -0.01020 2.07859 A3 1.67340 -0.00097 0.00000 0.01460 0.01637 1.68977 A4 2.04364 -0.00154 0.00000 -0.02263 -0.02058 2.02306 A5 1.71002 0.00085 0.00000 -0.05297 -0.05420 1.65582 A6 1.71014 -0.00009 0.00000 0.02544 0.02477 1.73491 A7 2.05557 0.00215 0.00000 0.01682 0.01529 2.07086 A8 2.11065 -0.00108 0.00000 -0.00807 -0.00750 2.10316 A9 2.10493 -0.00102 0.00000 -0.00494 -0.00432 2.10061 A10 2.06063 -0.00146 0.00000 -0.01013 -0.01145 2.04919 A11 2.10067 0.00094 0.00000 0.00424 0.00485 2.10552 A12 2.10797 0.00049 0.00000 0.00668 0.00736 2.11533 A13 2.10423 -0.00111 0.00000 -0.02084 -0.02320 2.08103 A14 2.11187 -0.00011 0.00000 0.00036 0.00077 2.11264 A15 1.58776 0.00013 0.00000 0.02958 0.03062 1.61838 A16 2.00090 0.00145 0.00000 0.01329 0.01500 2.01590 A17 1.76133 -0.00133 0.00000 -0.00346 -0.00369 1.75764 A18 1.70847 0.00054 0.00000 -0.00927 -0.00978 1.69869 A19 1.99362 -0.00341 0.00000 -0.00939 -0.01563 1.97799 A20 1.91315 0.00151 0.00000 0.00743 0.00949 1.92264 A21 1.87303 0.00169 0.00000 -0.00839 -0.00674 1.86629 A22 1.91316 0.00064 0.00000 0.00900 0.01165 1.92481 A23 1.90894 0.00060 0.00000 -0.00395 -0.00311 1.90583 A24 1.85665 -0.00087 0.00000 0.00593 0.00504 1.86169 A25 1.96068 0.00296 0.00000 0.01917 0.01212 1.97280 A26 1.93861 -0.00188 0.00000 -0.03001 -0.02792 1.91070 A27 1.87984 -0.00169 0.00000 0.00429 0.00610 1.88594 A28 1.92213 -0.00028 0.00000 -0.00259 0.00022 1.92235 A29 1.90251 -0.00008 0.00000 0.01332 0.01449 1.91700 A30 1.85626 0.00084 0.00000 -0.00444 -0.00553 1.85073 A31 1.89874 0.00319 0.00000 0.01884 0.01931 1.91805 A32 2.35751 -0.00165 0.00000 -0.00528 -0.00559 2.35192 A33 2.02687 -0.00155 0.00000 -0.01336 -0.01367 2.01319 A34 1.85883 -0.00233 0.00000 -0.03056 -0.03048 1.82835 A35 1.88290 0.00044 0.00000 -0.00749 -0.00921 1.87370 A36 1.49351 0.00079 0.00000 0.02508 0.02598 1.51949 A37 1.86020 0.00089 0.00000 -0.00238 -0.00261 1.85760 A38 2.08746 -0.00054 0.00000 0.00610 0.00568 2.09314 A39 2.19635 0.00007 0.00000 0.00203 0.00283 2.19918 A40 1.84106 0.00047 0.00000 0.02609 0.02450 1.86555 A41 1.67062 0.00022 0.00000 0.01553 0.01575 1.68637 A42 1.62562 -0.00045 0.00000 -0.01962 -0.01889 1.60673 A43 1.87137 0.00051 0.00000 0.00298 0.00252 1.87389 A44 2.19207 -0.00016 0.00000 -0.00478 -0.00380 2.18826 A45 2.11906 -0.00045 0.00000 -0.00713 -0.00770 2.11136 A46 1.91541 -0.00688 0.00000 -0.02143 -0.02094 1.89446 A47 2.34837 0.00179 0.00000 0.00581 0.00534 2.35371 A48 2.01923 0.00511 0.00000 0.01619 0.01571 2.03494 A49 1.87878 0.00226 0.00000 0.00181 0.00148 1.88026 D1 0.64048 0.00005 0.00000 -0.04229 -0.04291 0.59758 D2 -2.66621 0.00031 0.00000 -0.01672 -0.01754 -2.68374 D3 -2.93862 -0.00004 0.00000 -0.03425 -0.03384 -2.97246 D4 0.03788 0.00021 0.00000 -0.00868 -0.00847 0.02940 D5 -1.14663 -0.00068 0.00000 0.00212 0.00263 -1.14400 D6 1.82986 -0.00043 0.00000 0.02769 0.02800 1.85786 D7 -0.69200 0.00032 0.00000 0.16316 0.16441 -0.52758 D8 -2.85367 -0.00009 0.00000 0.17498 0.17622 -2.67745 D9 1.40331 0.00090 0.00000 0.19413 0.19430 1.59761 D10 2.87586 -0.00002 0.00000 0.15272 0.15361 3.02947 D11 0.71418 -0.00042 0.00000 0.16455 0.16542 0.87961 D12 -1.31202 0.00057 0.00000 0.18370 0.18350 -1.12852 D13 1.07379 0.00003 0.00000 0.15894 0.15927 1.23306 D14 -1.08789 -0.00038 0.00000 0.17076 0.17108 -0.91680 D15 -3.11409 0.00061 0.00000 0.18991 0.18916 -2.92493 D16 2.80799 0.00098 0.00000 0.02599 0.02607 2.83406 D17 0.81655 0.00087 0.00000 0.04710 0.04738 0.86393 D18 -1.38794 0.00047 0.00000 0.03739 0.03677 -1.35117 D19 0.71507 -0.00041 0.00000 -0.00599 -0.00371 0.71136 D20 -1.27637 -0.00052 0.00000 0.01512 0.01760 -1.25877 D21 2.80232 -0.00092 0.00000 0.00541 0.00699 2.80931 D22 -1.36098 0.00101 0.00000 0.02404 0.02503 -1.33594 D23 2.93077 0.00090 0.00000 0.04515 0.04634 2.97712 D24 0.72628 0.00050 0.00000 0.03544 0.03574 0.76202 D25 0.00656 0.00073 0.00000 -0.01237 -0.01261 -0.00605 D26 2.97113 0.00058 0.00000 -0.00675 -0.00703 2.96410 D27 -2.97050 0.00048 0.00000 -0.03753 -0.03762 -3.00812 D28 -0.00593 0.00033 0.00000 -0.03191 -0.03204 -0.03797 D29 -0.57949 0.00073 0.00000 -0.03539 -0.03516 -0.61464 D30 2.96534 -0.00024 0.00000 -0.01736 -0.01760 2.94774 D31 1.22338 -0.00093 0.00000 -0.02465 -0.02510 1.19828 D32 2.73990 0.00083 0.00000 -0.04078 -0.04049 2.69941 D33 0.00154 -0.00013 0.00000 -0.02274 -0.02294 -0.02139 D34 -1.74042 -0.00083 0.00000 -0.03003 -0.03043 -1.77085 D35 0.47489 -0.00015 0.00000 0.15675 0.15564 0.63053 D36 2.62947 -0.00060 0.00000 0.16754 0.16686 2.79633 D37 -1.64432 0.00006 0.00000 0.17380 0.17399 -1.47033 D38 -3.04576 0.00046 0.00000 0.13757 0.13652 -2.90925 D39 -0.89119 0.00001 0.00000 0.14836 0.14774 -0.74345 D40 1.11821 0.00067 0.00000 0.15462 0.15486 1.27308 D41 -1.23028 0.00084 0.00000 0.12932 0.12802 -1.10226 D42 0.92430 0.00038 0.00000 0.14011 0.13924 1.06354 D43 2.93370 0.00105 0.00000 0.14637 0.14637 3.08007 D44 -1.24506 0.00134 0.00000 0.06623 0.06594 -1.17911 D45 3.12413 0.00063 0.00000 0.05259 0.05235 -3.10670 D46 0.99462 0.00113 0.00000 0.06084 0.06119 1.05581 D47 0.87402 0.00004 0.00000 0.05132 0.04890 0.92292 D48 -1.03998 -0.00067 0.00000 0.03769 0.03532 -1.00467 D49 3.11369 -0.00017 0.00000 0.04593 0.04415 -3.12534 D50 2.91767 0.00138 0.00000 0.06172 0.06092 2.97859 D51 1.00366 0.00067 0.00000 0.04809 0.04733 1.05100 D52 -1.12584 0.00116 0.00000 0.05633 0.05617 -1.06967 D53 0.13977 -0.00030 0.00000 -0.20651 -0.20618 -0.06641 D54 2.31059 -0.00080 0.00000 -0.23362 -0.23360 2.07699 D55 -1.94233 0.00001 0.00000 -0.23272 -0.23171 -2.17404 D56 -2.01480 -0.00031 0.00000 -0.21645 -0.21622 -2.23102 D57 0.15602 -0.00082 0.00000 -0.24356 -0.24365 -0.08763 D58 2.18628 0.00000 0.00000 -0.24266 -0.24175 1.94453 D59 2.23905 0.00003 0.00000 -0.22645 -0.22718 2.01187 D60 -1.87332 -0.00048 0.00000 -0.25356 -0.25460 -2.12792 D61 0.15694 0.00033 0.00000 -0.25266 -0.25271 -0.09576 D62 -2.01061 -0.00076 0.00000 0.03062 0.03176 -1.97885 D63 -0.00375 -0.00093 0.00000 0.00669 0.00643 0.00268 D64 2.62600 -0.00015 0.00000 0.01657 0.01697 2.64297 D65 1.14413 -0.00030 0.00000 0.01082 0.01167 1.15580 D66 -3.13220 -0.00046 0.00000 -0.01311 -0.01365 3.13733 D67 -0.50245 0.00031 0.00000 -0.00324 -0.00312 -0.50557 D68 -0.01029 0.00026 0.00000 -0.01084 -0.01049 -0.02079 D69 3.12096 -0.00011 0.00000 0.00475 0.00530 3.12626 D70 0.23983 -0.00144 0.00000 -0.06772 -0.06794 0.17188 D71 2.00601 -0.00085 0.00000 -0.03991 -0.04026 1.96575 D72 -1.60253 -0.00116 0.00000 -0.06083 -0.06109 -1.66362 D73 -1.75070 0.00059 0.00000 -0.02786 -0.02765 -1.77835 D74 0.01548 0.00118 0.00000 -0.00005 0.00003 0.01551 D75 2.69013 0.00088 0.00000 -0.02098 -0.02080 2.66933 D76 1.94400 -0.00004 0.00000 -0.03995 -0.03994 1.90405 D77 -2.57301 0.00055 0.00000 -0.01214 -0.01226 -2.58527 D78 0.10164 0.00024 0.00000 -0.03306 -0.03309 0.06855 D79 1.86536 -0.00026 0.00000 0.02768 0.02650 1.89186 D80 -1.29799 0.00079 0.00000 0.06332 0.06235 -1.23563 D81 -0.02268 -0.00095 0.00000 -0.00636 -0.00607 -0.02876 D82 3.09715 0.00010 0.00000 0.02929 0.02978 3.12693 D83 -2.72100 -0.00073 0.00000 0.01290 0.01256 -2.70844 D84 0.39883 0.00031 0.00000 0.04855 0.04842 0.44725 D85 0.02014 0.00039 0.00000 0.01056 0.01003 0.03017 D86 -3.10425 -0.00043 0.00000 -0.01760 -0.01835 -3.12260 Item Value Threshold Converged? Maximum Force 0.041400 0.000450 NO RMS Force 0.004220 0.000300 NO Maximum Displacement 0.446002 0.001800 NO RMS Displacement 0.090378 0.001200 NO Predicted change in Energy=-6.690311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.240983 -0.874640 0.948529 2 6 0 -2.989366 -0.832521 0.337713 3 6 0 -2.433093 0.407873 0.041284 4 6 0 -3.177516 1.542004 0.372552 5 6 0 -4.672308 1.497481 0.254349 6 6 0 -5.268762 0.142625 0.630606 7 1 0 -2.397422 -1.750458 0.214743 8 1 0 -4.617818 -1.836256 1.332120 9 1 0 -2.727270 2.549999 0.334858 10 1 0 -5.135230 2.314024 0.876246 11 1 0 -4.923810 1.727721 -0.820921 12 1 0 -5.966844 0.256183 1.504793 13 1 0 -5.894833 -0.247808 -0.218371 14 1 0 -1.386093 0.488965 -0.284758 15 6 0 -4.918971 0.479504 3.434214 16 6 0 -3.648747 0.038660 2.808570 17 6 0 -2.932661 1.210049 2.492330 18 6 0 -3.755493 2.371275 2.944666 19 8 0 -4.963672 1.881260 3.487898 20 1 0 -3.213903 -0.926815 3.079235 21 1 0 -1.845697 1.286186 2.418664 22 8 0 -3.612293 3.601733 2.931169 23 8 0 -5.890322 -0.088355 3.885333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393347 0.000000 3 C 2.395078 1.391362 0.000000 4 C 2.702384 2.382222 1.396480 0.000000 5 C 2.508961 2.875440 2.499345 1.500119 0.000000 6 C 1.480619 2.496466 2.908380 2.529459 1.527403 7 H 2.168920 1.099149 2.165584 3.387293 3.965575 8 H 1.101750 2.155965 3.387535 3.795772 3.504049 9 H 3.794215 3.392660 2.182070 1.104625 2.213018 10 H 3.312473 3.846491 3.410589 2.163878 1.125963 11 H 3.220169 3.411648 2.947722 2.123302 1.128038 12 H 2.137004 3.378273 3.827828 3.273478 2.186379 13 H 2.118913 3.015436 3.532843 3.307027 2.182674 14 H 3.395705 2.168935 1.099585 2.179482 3.479504 15 C 2.910671 3.877255 4.206744 3.679042 3.347934 16 C 2.155136 2.701642 3.044997 2.901084 3.114463 17 C 2.905333 2.969458 2.626915 2.159538 2.849130 18 C 3.841384 4.200889 3.746107 2.763606 2.973528 19 O 3.816498 4.602842 4.522593 3.607053 3.269253 20 H 2.365909 2.752317 3.408842 3.663676 3.998016 21 H 3.545118 3.182335 2.601616 2.454742 3.566319 22 O 4.935993 5.174617 4.465724 3.313312 3.566073 23 O 3.458812 4.642729 5.193784 4.728321 4.145175 6 7 8 9 10 6 C 0.000000 7 H 3.464289 0.000000 8 H 2.198141 2.487177 0.000000 9 H 3.513132 4.314760 4.879338 0.000000 10 H 2.189324 4.945017 4.207179 2.479326 0.000000 11 H 2.176798 4.421873 4.175063 2.614719 1.807989 12 H 1.124463 4.293205 2.495594 4.138258 2.306808 13 H 1.124795 3.831113 2.560850 4.262305 2.887588 14 H 4.004117 2.507449 4.297091 2.535851 4.328371 15 C 2.845358 4.657890 3.142012 4.323946 3.155223 16 C 2.716392 3.390382 2.575716 3.643514 3.334785 17 C 3.172188 3.773392 3.669580 2.548006 2.946489 18 C 3.551301 5.126941 4.587726 2.810744 2.487029 19 O 3.358578 5.521644 4.311255 3.923055 2.652818 20 H 3.370746 3.090363 2.418775 4.456080 4.364366 21 H 4.027685 3.792476 4.314496 2.591648 3.775782 22 O 4.472349 6.123792 5.756715 2.937727 2.863607 23 O 3.321587 5.332557 3.345642 5.437985 3.923799 11 12 13 14 15 11 H 0.000000 12 H 2.943177 0.000000 13 H 2.282250 1.796799 0.000000 14 H 3.786480 4.923410 4.569023 0.000000 15 C 4.434439 2.206939 3.850022 5.129529 0.000000 16 C 4.201418 2.668469 3.780123 3.858893 1.482985 17 C 3.900037 3.330369 4.271733 3.259456 2.316521 18 C 3.994843 3.381852 4.630461 4.425644 2.274233 19 O 4.311738 2.753168 4.374519 5.382424 1.403495 20 H 5.018123 3.384825 4.303793 4.081883 2.238527 21 H 4.490505 4.345103 5.069772 2.855746 3.335729 22 O 4.394335 4.332570 5.472527 4.998748 3.421808 23 O 5.136254 2.406561 4.106803 6.165309 1.212227 16 17 18 19 20 16 C 0.000000 17 C 1.408879 0.000000 18 C 2.339019 1.493354 0.000000 19 O 2.363406 2.359382 1.412413 0.000000 20 H 1.092927 2.233773 3.344970 3.333764 0.000000 21 H 2.226957 1.092114 2.258632 3.349498 2.684346 22 O 3.565368 2.524803 1.238836 2.257476 4.548448 23 O 2.490022 3.517679 3.390004 2.212695 2.918224 21 22 23 21 H 0.000000 22 O 2.957242 0.000000 23 O 4.516577 4.440337 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519961 -1.291407 -0.039828 2 6 0 -2.406670 -0.438560 -0.693903 3 6 0 -2.260705 0.934484 -0.522640 4 6 0 -1.227806 1.372406 0.308926 5 6 0 -0.868972 0.562917 1.519845 6 6 0 -0.988463 -0.943498 1.297596 7 1 0 -3.118956 -0.833671 -1.431916 8 1 0 -1.522996 -2.363743 -0.292687 9 1 0 -0.940145 2.438237 0.347003 10 1 0 0.169228 0.824958 1.868081 11 1 0 -1.574476 0.873434 2.343443 12 1 0 0.011321 -1.436967 1.443673 13 1 0 -1.671645 -1.390451 2.071327 14 1 0 -2.828092 1.640408 -1.146202 15 6 0 1.378897 -1.159357 -0.266077 16 6 0 0.252273 -0.683531 -1.104856 17 6 0 0.299115 0.724228 -1.073819 18 6 0 1.469861 1.112802 -0.232113 19 8 0 2.081083 -0.062664 0.257373 20 1 0 -0.105317 -1.296281 -1.936214 21 1 0 -0.074068 1.386736 -1.857740 22 8 0 1.977729 2.187973 0.115437 23 8 0 1.802404 -2.248506 0.056245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2320560 0.8815495 0.6720901 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9981090371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.017632 -0.007096 -0.013915 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.467305572901E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429009 -0.003565776 0.003640805 2 6 0.002987654 -0.003347751 -0.002032422 3 6 0.000106402 0.001993151 0.001419741 4 6 -0.005767041 0.003552824 0.002492625 5 6 0.004213912 -0.001577631 -0.000377348 6 6 -0.002631063 0.007672099 -0.003925370 7 1 0.000619252 -0.000512140 0.000774287 8 1 -0.000920291 -0.000432298 0.001615665 9 1 -0.000241246 -0.001778721 -0.000515515 10 1 0.000967161 -0.002010540 -0.000509930 11 1 0.000072506 -0.000235083 0.001818978 12 1 -0.003632827 0.000763972 -0.004246853 13 1 0.000305966 0.000980767 -0.001256312 14 1 -0.000346479 0.000470822 -0.000317628 15 6 0.008500642 0.002665429 -0.002205054 16 6 0.006377458 -0.005407996 -0.001079874 17 6 0.000618534 0.009183842 -0.003750714 18 6 0.002909983 0.030069254 -0.001497075 19 8 0.007445867 0.011923494 -0.001896940 20 1 0.001012545 -0.000059132 0.000988504 21 1 0.000179401 0.001260046 0.000110522 22 8 -0.005370674 -0.039665912 0.001014655 23 8 -0.016978654 -0.011942717 0.009735252 ------------------------------------------------------------------- Cartesian Forces: Max 0.039665912 RMS 0.007386562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040029514 RMS 0.004245825 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10101 -0.00228 0.00493 0.00832 0.01089 Eigenvalues --- 0.01260 0.01588 0.01929 0.02162 0.02605 Eigenvalues --- 0.02836 0.03360 0.03451 0.03521 0.03983 Eigenvalues --- 0.04421 0.04776 0.04997 0.05154 0.06530 Eigenvalues --- 0.07017 0.07322 0.07600 0.07814 0.08686 Eigenvalues --- 0.09017 0.09034 0.09674 0.10122 0.10788 Eigenvalues --- 0.11760 0.13602 0.14688 0.14848 0.15793 Eigenvalues --- 0.16210 0.20440 0.23386 0.24952 0.25267 Eigenvalues --- 0.26145 0.28880 0.31448 0.32407 0.35232 Eigenvalues --- 0.36258 0.37122 0.37211 0.37231 0.37238 Eigenvalues --- 0.37251 0.37253 0.37290 0.37451 0.37518 Eigenvalues --- 0.37945 0.39104 0.44725 0.45199 0.54269 Eigenvalues --- 0.59783 0.89501 1.038271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60158 0.56966 -0.15486 0.14199 -0.14081 R1 D32 R5 D83 D29 1 -0.13800 0.13693 0.11934 -0.10670 0.10086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.15160 -0.13800 -0.00206 -0.10101 2 R2 -0.05201 -0.03276 -0.00255 -0.00228 3 R3 -0.00253 -0.00361 0.00401 0.00493 4 R4 -0.41421 0.56966 -0.00084 0.00832 5 R5 -0.08521 0.11934 0.00026 0.01089 6 R6 -0.00232 -0.00189 0.00146 0.01260 7 R7 0.05868 -0.15486 0.00106 0.01588 8 R8 -0.00236 -0.00080 -0.00070 0.01929 9 R9 0.05632 -0.02875 -0.00008 0.02162 10 R10 -0.00276 -0.00279 -0.00182 0.02605 11 R11 -0.45091 0.60158 0.00115 0.02836 12 R12 0.00624 -0.01382 -0.00047 0.03360 13 R13 -0.00446 -0.00028 0.00034 0.03451 14 R14 -0.00462 0.00229 -0.00102 0.03521 15 R15 -0.00434 0.00305 -0.00045 0.03983 16 R16 -0.00436 0.00356 0.00009 0.04421 17 R17 0.01054 -0.01906 0.00124 0.04776 18 R18 0.02219 -0.01558 -0.00120 0.04997 19 R19 0.00368 -0.00330 -0.00041 0.05154 20 R20 0.10608 -0.14081 0.00017 0.06530 21 R21 -0.00183 -0.00633 0.00062 0.07017 22 R22 -0.01291 -0.00401 -0.00101 0.07322 23 R23 -0.00176 -0.01280 0.00003 0.07600 24 R24 0.00257 -0.00585 0.00017 0.07814 25 R25 0.00156 0.00587 0.00160 0.08686 26 A1 -0.00706 0.02889 0.00001 0.09017 27 A2 -0.02915 -0.00641 -0.00157 0.09034 28 A3 0.01381 -0.03904 -0.00263 0.09674 29 A4 0.02995 0.01742 0.00518 0.10122 30 A5 -0.01225 -0.01996 -0.00214 0.10788 31 A6 0.01393 -0.03612 0.00090 0.11760 32 A7 0.03835 0.01119 0.00610 0.13602 33 A8 -0.02037 0.00587 0.00964 0.14688 34 A9 -0.01773 -0.01745 -0.00588 0.14848 35 A10 -0.04705 0.00708 0.00003 0.15793 36 A11 0.02167 -0.03134 -0.00428 0.16210 37 A12 0.02547 0.01920 0.00010 0.20440 38 A13 0.00071 0.03103 -0.00129 0.23386 39 A14 0.02164 0.01754 0.00245 0.24952 40 A15 -0.01404 -0.02733 0.00068 0.25267 41 A16 -0.03000 -0.00798 0.00216 0.26145 42 A17 0.00229 -0.03841 -0.00688 0.28880 43 A18 0.03293 -0.03352 0.01212 0.31448 44 A19 0.03841 0.01908 -0.00488 0.32407 45 A20 -0.01516 -0.00713 0.00003 0.35232 46 A21 -0.00815 -0.00817 -0.00708 0.36258 47 A22 -0.01598 0.00338 -0.00235 0.37122 48 A23 -0.00828 -0.01207 0.00163 0.37211 49 A24 0.00784 0.00357 0.00037 0.37231 50 A25 -0.04553 0.00474 0.00067 0.37238 51 A26 0.01258 0.01194 -0.00063 0.37251 52 A27 0.01461 -0.00947 0.00048 0.37253 53 A28 0.01122 0.00541 -0.00252 0.37290 54 A29 0.01305 -0.00982 -0.00151 0.37451 55 A30 -0.00318 -0.00361 0.00226 0.37518 56 A31 0.01523 -0.00451 -0.00506 0.37945 57 A32 -0.01502 0.00175 0.00421 0.39104 58 A33 -0.00024 0.00289 0.00282 0.44725 59 A34 0.07126 -0.05766 0.00006 0.45199 60 A35 0.02200 -0.01558 -0.00458 0.54269 61 A36 -0.04553 -0.02557 0.00527 0.59783 62 A37 -0.04270 0.02449 0.04133 0.89501 63 A38 0.00887 0.00908 -0.02242 1.03827 64 A39 0.01486 0.01840 0.000001000.00000 65 A40 0.01042 -0.02990 0.000001000.00000 66 A41 -0.03878 -0.01162 0.000001000.00000 67 A42 0.06370 -0.07861 0.000001000.00000 68 A43 0.02195 0.00979 0.000001000.00000 69 A44 -0.03905 0.03549 0.000001000.00000 70 A45 -0.00439 0.01696 0.000001000.00000 71 A46 -0.00798 -0.00437 0.000001000.00000 72 A47 -0.00277 0.01371 0.000001000.00000 73 A48 0.01056 -0.00964 0.000001000.00000 74 A49 0.01793 -0.02397 0.000001000.00000 75 D1 0.10550 -0.08832 0.000001000.00000 76 D2 0.10619 -0.09285 0.000001000.00000 77 D3 0.09612 0.02095 0.000001000.00000 78 D4 0.09681 0.01642 0.000001000.00000 79 D5 0.11300 -0.04695 0.000001000.00000 80 D6 0.11369 -0.05148 0.000001000.00000 81 D7 -0.00684 0.09384 0.000001000.00000 82 D8 0.00124 0.07469 0.000001000.00000 83 D9 -0.00953 0.07783 0.000001000.00000 84 D10 0.01579 -0.00639 0.000001000.00000 85 D11 0.02388 -0.02554 0.000001000.00000 86 D12 0.01310 -0.02240 0.000001000.00000 87 D13 0.00045 0.04127 0.000001000.00000 88 D14 0.00853 0.02213 0.000001000.00000 89 D15 -0.00224 0.02527 0.000001000.00000 90 D16 -0.08686 0.01167 0.000001000.00000 91 D17 -0.07998 0.01652 0.000001000.00000 92 D18 -0.08347 0.00865 0.000001000.00000 93 D19 -0.07968 -0.00722 0.000001000.00000 94 D20 -0.07280 -0.00237 0.000001000.00000 95 D21 -0.07629 -0.01024 0.000001000.00000 96 D22 -0.11022 -0.01401 0.000001000.00000 97 D23 -0.10334 -0.00916 0.000001000.00000 98 D24 -0.10683 -0.01703 0.000001000.00000 99 D25 -0.10547 -0.01090 0.000001000.00000 100 D26 -0.10258 -0.04153 0.000001000.00000 101 D27 -0.10592 -0.00830 0.000001000.00000 102 D28 -0.10303 -0.03893 0.000001000.00000 103 D29 0.06640 0.10086 0.000001000.00000 104 D30 0.09440 -0.00768 0.000001000.00000 105 D31 0.06093 0.04599 0.000001000.00000 106 D32 0.06395 0.13693 0.000001000.00000 107 D33 0.09194 0.02839 0.000001000.00000 108 D34 0.05847 0.08207 0.000001000.00000 109 D35 0.03292 -0.08381 0.000001000.00000 110 D36 0.02851 -0.07083 0.000001000.00000 111 D37 0.02551 -0.07478 0.000001000.00000 112 D38 0.01811 0.02425 0.000001000.00000 113 D39 0.01369 0.03724 0.000001000.00000 114 D40 0.01069 0.03329 0.000001000.00000 115 D41 0.04793 -0.03737 0.000001000.00000 116 D42 0.04352 -0.02439 0.000001000.00000 117 D43 0.04052 -0.02834 0.000001000.00000 118 D44 -0.07386 -0.00520 0.000001000.00000 119 D45 -0.08561 -0.00434 0.000001000.00000 120 D46 -0.08684 -0.00777 0.000001000.00000 121 D47 -0.07622 0.01365 0.000001000.00000 122 D48 -0.08797 0.01451 0.000001000.00000 123 D49 -0.08920 0.01108 0.000001000.00000 124 D50 -0.09780 -0.01355 0.000001000.00000 125 D51 -0.10955 -0.01269 0.000001000.00000 126 D52 -0.11078 -0.01612 0.000001000.00000 127 D53 -0.03104 -0.00750 0.000001000.00000 128 D54 -0.03873 0.01539 0.000001000.00000 129 D55 -0.02834 0.00838 0.000001000.00000 130 D56 -0.02712 -0.01479 0.000001000.00000 131 D57 -0.03481 0.00810 0.000001000.00000 132 D58 -0.02441 0.00110 0.000001000.00000 133 D59 -0.02250 -0.01394 0.000001000.00000 134 D60 -0.03019 0.00895 0.000001000.00000 135 D61 -0.01980 0.00195 0.000001000.00000 136 D62 -0.06782 -0.00982 0.000001000.00000 137 D63 -0.02978 -0.04229 0.000001000.00000 138 D64 -0.05904 0.05261 0.000001000.00000 139 D65 -0.07372 0.01665 0.000001000.00000 140 D66 -0.03568 -0.01582 0.000001000.00000 141 D67 -0.06494 0.07909 0.000001000.00000 142 D68 0.10324 0.05793 0.000001000.00000 143 D69 0.10796 0.03713 0.000001000.00000 144 D70 0.05033 -0.03015 0.000001000.00000 145 D71 0.01953 -0.05102 0.000001000.00000 146 D72 -0.02292 0.08065 0.000001000.00000 147 D73 -0.02103 0.03119 0.000001000.00000 148 D74 -0.05184 0.01032 0.000001000.00000 149 D75 -0.09429 0.14199 0.000001000.00000 150 D76 0.01445 -0.06792 0.000001000.00000 151 D77 -0.01635 -0.08879 0.000001000.00000 152 D78 -0.05880 0.04288 0.000001000.00000 153 D79 0.11860 -0.00983 0.000001000.00000 154 D80 0.13695 0.01800 0.000001000.00000 155 D81 0.11674 0.02433 0.000001000.00000 156 D82 0.13509 0.05216 0.000001000.00000 157 D83 0.16907 -0.10670 0.000001000.00000 158 D84 0.18742 -0.07887 0.000001000.00000 159 D85 -0.13424 -0.05113 0.000001000.00000 160 D86 -0.14888 -0.07299 0.000001000.00000 RFO step: Lambda0=4.208527954D-05 Lambda=-7.96455456D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14045725 RMS(Int)= 0.00680703 Iteration 2 RMS(Cart)= 0.00951211 RMS(Int)= 0.00215600 Iteration 3 RMS(Cart)= 0.00003150 RMS(Int)= 0.00215592 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00215592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00316 0.00000 0.00397 0.00449 2.63753 R2 2.79796 0.01006 0.00000 0.03079 0.02986 2.82782 R3 2.08201 0.00125 0.00000 0.00405 0.00405 2.08605 R4 4.07262 0.00337 0.00000 0.07105 0.07025 4.14286 R5 2.62929 0.00130 0.00000 0.01090 0.01296 2.64226 R6 2.07709 0.00067 0.00000 0.00197 0.00197 2.07906 R7 2.63897 -0.00064 0.00000 -0.01224 -0.01082 2.62814 R8 2.07792 -0.00020 0.00000 -0.00094 -0.00094 2.07697 R9 2.83481 -0.00445 0.00000 -0.02324 -0.02350 2.81131 R10 2.08744 -0.00170 0.00000 -0.00589 -0.00589 2.08155 R11 4.08094 -0.00145 0.00000 -0.02456 -0.02406 4.05688 R12 2.88637 -0.00242 0.00000 -0.02335 -0.02493 2.86145 R13 2.12776 -0.00214 0.00000 -0.00913 -0.00913 2.11864 R14 2.13168 -0.00180 0.00000 -0.00359 -0.00359 2.12809 R15 2.12493 -0.00097 0.00000 -0.00269 -0.00269 2.12224 R16 2.12556 0.00044 0.00000 0.00246 0.00246 2.12801 R17 2.80244 0.00679 0.00000 0.01118 0.01055 2.81299 R18 2.65222 0.00745 0.00000 0.02279 0.02372 2.67594 R19 2.29078 0.02282 0.00000 0.03787 0.03787 2.32865 R20 2.66240 0.00672 0.00000 0.01292 0.01108 2.67348 R21 2.06533 0.00070 0.00000 -0.00047 -0.00047 2.06486 R22 2.82203 -0.00550 0.00000 -0.03415 -0.03429 2.78774 R23 2.06380 0.00026 0.00000 0.00167 0.00167 2.06546 R24 2.66907 -0.00551 0.00000 -0.02046 -0.01923 2.64984 R25 2.34106 -0.04003 0.00000 -0.06006 -0.06006 2.28101 A1 2.10441 -0.00231 0.00000 -0.00049 0.00065 2.10506 A2 2.07859 0.00035 0.00000 0.00723 0.00729 2.08589 A3 1.68977 -0.00331 0.00000 -0.07109 -0.07406 1.61572 A4 2.02306 0.00159 0.00000 0.00275 0.00166 2.02472 A5 1.65582 0.00498 0.00000 0.05659 0.05472 1.71054 A6 1.73491 -0.00071 0.00000 -0.00616 -0.00260 1.73231 A7 2.07086 -0.00120 0.00000 -0.00257 -0.00496 2.06590 A8 2.10316 0.00043 0.00000 -0.00097 0.00009 2.10325 A9 2.10061 0.00078 0.00000 -0.00022 0.00051 2.10111 A10 2.04919 0.00129 0.00000 0.00247 0.00119 2.05038 A11 2.10552 -0.00007 0.00000 0.00244 0.00286 2.10838 A12 2.11533 -0.00113 0.00000 -0.00223 -0.00169 2.11364 A13 2.08103 -0.00015 0.00000 -0.01461 -0.01385 2.06718 A14 2.11264 -0.00024 0.00000 -0.00015 0.00039 2.11303 A15 1.61838 -0.00344 0.00000 0.01469 0.01213 1.63051 A16 2.01590 -0.00004 0.00000 0.00896 0.00803 2.02392 A17 1.75764 0.00521 0.00000 0.02502 0.02326 1.78090 A18 1.69869 -0.00055 0.00000 -0.02572 -0.02228 1.67641 A19 1.97799 0.00329 0.00000 0.00758 0.00451 1.98250 A20 1.92264 -0.00005 0.00000 0.01168 0.01246 1.93510 A21 1.86629 -0.00174 0.00000 -0.01552 -0.01450 1.85179 A22 1.92481 -0.00198 0.00000 0.00329 0.00249 1.92730 A23 1.90583 -0.00028 0.00000 -0.01398 -0.01152 1.89431 A24 1.86169 0.00064 0.00000 0.00596 0.00557 1.86726 A25 1.97280 -0.00210 0.00000 -0.00084 -0.00268 1.97012 A26 1.91070 0.00298 0.00000 0.02646 0.02731 1.93801 A27 1.88594 0.00117 0.00000 0.00848 0.00878 1.89472 A28 1.92235 -0.00119 0.00000 -0.00566 -0.00720 1.91515 A29 1.91700 0.00059 0.00000 -0.00504 -0.00253 1.91447 A30 1.85073 -0.00136 0.00000 -0.02466 -0.02510 1.82563 A31 1.91805 -0.00461 0.00000 -0.02971 -0.03156 1.88649 A32 2.35192 0.00074 0.00000 0.00249 0.00336 2.35529 A33 2.01319 0.00387 0.00000 0.02729 0.02819 2.04138 A34 1.82835 0.00245 0.00000 -0.04627 -0.04170 1.78665 A35 1.87370 -0.00226 0.00000 -0.01872 -0.02790 1.84579 A36 1.51949 0.00098 0.00000 0.05080 0.05413 1.57362 A37 1.85760 -0.00038 0.00000 0.01039 0.01117 1.86877 A38 2.09314 -0.00145 0.00000 -0.01113 -0.01118 2.08196 A39 2.19918 0.00124 0.00000 0.00392 0.00376 2.20294 A40 1.86555 0.00113 0.00000 0.04165 0.03281 1.89836 A41 1.68637 0.00110 0.00000 0.06572 0.06911 1.75549 A42 1.60673 -0.00156 0.00000 -0.07634 -0.07266 1.53406 A43 1.87389 -0.00094 0.00000 -0.00412 -0.00501 1.86888 A44 2.18826 0.00135 0.00000 0.01068 0.01079 2.19905 A45 2.11136 -0.00066 0.00000 -0.01652 -0.01539 2.09597 A46 1.89446 0.00477 0.00000 0.01200 0.01099 1.90545 A47 2.35371 -0.00130 0.00000 -0.00619 -0.00568 2.34803 A48 2.03494 -0.00346 0.00000 -0.00576 -0.00528 2.02966 A49 1.88026 0.00118 0.00000 0.01214 0.01231 1.89257 D1 0.59758 0.00058 0.00000 -0.02334 -0.02330 0.57428 D2 -2.68374 0.00074 0.00000 -0.05388 -0.05494 -2.73869 D3 -2.97246 -0.00001 0.00000 0.00236 0.00340 -2.96906 D4 0.02940 0.00016 0.00000 -0.02818 -0.02825 0.00116 D5 -1.14400 -0.00275 0.00000 -0.04608 -0.04226 -1.18626 D6 1.85786 -0.00258 0.00000 -0.07662 -0.07390 1.78396 D7 -0.52758 -0.00153 0.00000 0.09153 0.09028 -0.43730 D8 -2.67745 -0.00073 0.00000 0.07988 0.08109 -2.59636 D9 1.59761 -0.00132 0.00000 0.09057 0.09151 1.68912 D10 3.02947 -0.00071 0.00000 0.06553 0.06314 3.09261 D11 0.87961 0.00009 0.00000 0.05388 0.05395 0.93356 D12 -1.12852 -0.00050 0.00000 0.06456 0.06437 -1.06416 D13 1.23306 -0.00281 0.00000 0.04262 0.03677 1.26983 D14 -0.91680 -0.00201 0.00000 0.03097 0.02758 -0.88922 D15 -2.92493 -0.00260 0.00000 0.04165 0.03800 -2.88694 D16 2.83406 0.00183 0.00000 0.18987 0.18763 3.02169 D17 0.86393 0.00210 0.00000 0.20680 0.20348 1.06741 D18 -1.35117 0.00083 0.00000 0.18794 0.18572 -1.16545 D19 0.71136 0.00380 0.00000 0.19180 0.19145 0.90280 D20 -1.25877 0.00407 0.00000 0.20874 0.20729 -1.05148 D21 2.80931 0.00280 0.00000 0.18987 0.18954 2.99885 D22 -1.33594 0.00115 0.00000 0.17705 0.17687 -1.15907 D23 2.97712 0.00142 0.00000 0.19399 0.19272 -3.11335 D24 0.76202 0.00015 0.00000 0.17512 0.17496 0.93698 D25 -0.00605 -0.00011 0.00000 -0.01662 -0.01621 -0.02226 D26 2.96410 0.00036 0.00000 0.00053 -0.00033 2.96377 D27 -3.00812 -0.00025 0.00000 0.01393 0.01543 -2.99270 D28 -0.03797 0.00022 0.00000 0.03109 0.03130 -0.00667 D29 -0.61464 -0.00123 0.00000 -0.02078 -0.02071 -0.63535 D30 2.94774 -0.00004 0.00000 -0.00704 -0.00812 2.93962 D31 1.19828 0.00277 0.00000 0.01417 0.01055 1.20883 D32 2.69941 -0.00181 0.00000 -0.03853 -0.03711 2.66230 D33 -0.02139 -0.00062 0.00000 -0.02479 -0.02452 -0.04591 D34 -1.77085 0.00219 0.00000 -0.00358 -0.00585 -1.77670 D35 0.63053 0.00069 0.00000 0.09323 0.09420 0.72474 D36 2.79633 0.00046 0.00000 0.11211 0.11069 2.90702 D37 -1.47033 0.00023 0.00000 0.11657 0.11553 -1.35480 D38 -2.90925 -0.00048 0.00000 0.07847 0.08078 -2.82846 D39 -0.74345 -0.00071 0.00000 0.09735 0.09727 -0.64618 D40 1.27308 -0.00094 0.00000 0.10181 0.10211 1.37519 D41 -1.10226 0.00167 0.00000 0.06507 0.07023 -1.03203 D42 1.06354 0.00145 0.00000 0.08395 0.08671 1.15025 D43 3.08007 0.00121 0.00000 0.08841 0.09155 -3.11157 D44 -1.17911 -0.00133 0.00000 0.16824 0.17067 -1.00845 D45 -3.10670 -0.00099 0.00000 0.13865 0.13871 -2.96799 D46 1.05581 -0.00019 0.00000 0.16002 0.16093 1.21674 D47 0.92292 -0.00147 0.00000 0.16097 0.16370 1.08662 D48 -1.00467 -0.00113 0.00000 0.13138 0.13174 -0.87293 D49 -3.12534 -0.00034 0.00000 0.15275 0.15396 -2.97138 D50 2.97859 -0.00039 0.00000 0.16923 0.17122 -3.13337 D51 1.05100 -0.00005 0.00000 0.13964 0.13926 1.19026 D52 -1.06967 0.00074 0.00000 0.16101 0.16148 -0.90819 D53 -0.06641 0.00093 0.00000 -0.11780 -0.11814 -0.18455 D54 2.07699 0.00243 0.00000 -0.08824 -0.08991 1.98707 D55 -2.17404 0.00043 0.00000 -0.12449 -0.12576 -2.29980 D56 -2.23102 0.00010 0.00000 -0.14128 -0.13997 -2.37100 D57 -0.08763 0.00160 0.00000 -0.11172 -0.11175 -0.19938 D58 1.94453 -0.00040 0.00000 -0.14798 -0.14759 1.79694 D59 2.01187 0.00064 0.00000 -0.14214 -0.14135 1.87052 D60 -2.12792 0.00214 0.00000 -0.11259 -0.11312 -2.24105 D61 -0.09576 0.00014 0.00000 -0.14884 -0.14897 -0.24473 D62 -1.97885 0.00186 0.00000 0.10614 0.11208 -1.86677 D63 0.00268 0.00023 0.00000 0.06926 0.06763 0.07031 D64 2.64297 -0.00033 0.00000 0.07672 0.07601 2.71898 D65 1.15580 0.00220 0.00000 0.12170 0.12704 1.28284 D66 3.13733 0.00057 0.00000 0.08482 0.08259 -3.06327 D67 -0.50557 0.00001 0.00000 0.09228 0.09097 -0.41460 D68 -0.02079 0.00027 0.00000 -0.03901 -0.03711 -0.05790 D69 3.12626 0.00001 0.00000 -0.05118 -0.04893 3.07733 D70 0.17188 -0.00033 0.00000 -0.21339 -0.21327 -0.04139 D71 1.96575 0.00098 0.00000 -0.12545 -0.12398 1.84177 D72 -1.66362 0.00014 0.00000 -0.15156 -0.14881 -1.81243 D73 -1.77835 -0.00194 0.00000 -0.15722 -0.15898 -1.93733 D74 0.01551 -0.00063 0.00000 -0.06928 -0.06969 -0.05418 D75 2.66933 -0.00147 0.00000 -0.09539 -0.09452 2.57481 D76 1.90405 -0.00029 0.00000 -0.15984 -0.16278 1.74127 D77 -2.58527 0.00102 0.00000 -0.07190 -0.07349 -2.65876 D78 0.06855 0.00018 0.00000 -0.09801 -0.09832 -0.02977 D79 1.89186 0.00212 0.00000 0.11656 0.11042 2.00228 D80 -1.23563 0.00090 0.00000 0.11227 0.10740 -1.12824 D81 -0.02876 0.00072 0.00000 0.04813 0.04894 0.02018 D82 3.12693 -0.00050 0.00000 0.04384 0.04592 -3.11033 D83 -2.70844 0.00083 0.00000 0.06392 0.06345 -2.64499 D84 0.44725 -0.00039 0.00000 0.05963 0.06042 0.50768 D85 0.03017 -0.00052 0.00000 -0.00416 -0.00568 0.02449 D86 -3.12260 0.00046 0.00000 -0.00080 -0.00331 -3.12591 Item Value Threshold Converged? Maximum Force 0.040030 0.000450 NO RMS Force 0.004246 0.000300 NO Maximum Displacement 0.572303 0.001800 NO RMS Displacement 0.141360 0.001200 NO Predicted change in Energy=-7.539156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.324755 -0.819246 0.946939 2 6 0 -3.053826 -0.853086 0.371061 3 6 0 -2.426120 0.360720 0.074947 4 6 0 -3.126902 1.529768 0.351393 5 6 0 -4.599367 1.540107 0.139418 6 6 0 -5.287464 0.274106 0.604825 7 1 0 -2.495800 -1.798921 0.304550 8 1 0 -4.769351 -1.750715 1.338441 9 1 0 -2.628579 2.511668 0.322004 10 1 0 -5.065953 2.438688 0.620865 11 1 0 -4.754280 1.644225 -0.971142 12 1 0 -5.960013 0.505679 1.473889 13 1 0 -5.981564 -0.098307 -0.199926 14 1 0 -1.368190 0.389586 -0.221598 15 6 0 -4.812264 0.315090 3.572884 16 6 0 -3.560939 0.022009 2.821798 17 6 0 -2.982381 1.266161 2.477049 18 6 0 -3.905860 2.317606 2.943832 19 8 0 -5.002714 1.718255 3.579404 20 1 0 -3.022059 -0.907062 3.022745 21 1 0 -1.913122 1.475211 2.389735 22 8 0 -3.915143 3.523199 2.885142 23 8 0 -5.656459 -0.366055 4.157568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.399480 1.398221 0.000000 4 C 2.703220 2.384056 1.390752 0.000000 5 C 2.508794 2.858274 2.473482 1.487681 0.000000 6 C 1.496418 2.512836 2.911282 2.511761 1.514212 7 H 2.171982 1.100191 2.172929 3.388312 3.949858 8 H 1.103890 2.164391 3.397838 3.799141 3.506574 9 H 3.789796 3.391875 2.174536 1.101507 2.204831 10 H 3.357057 3.866114 3.403630 2.158395 1.121134 11 H 3.151542 3.305997 2.856925 2.100133 1.126137 12 H 2.169601 3.392403 3.803479 3.214852 2.168457 13 H 2.140109 3.076909 3.595476 3.332218 2.170258 14 H 3.401182 2.176431 1.099086 2.172879 3.448846 15 C 2.901719 3.835155 4.234540 3.833261 3.651668 16 C 2.192310 2.651239 2.991276 2.926538 3.252401 17 C 2.914126 2.988561 2.626660 2.146809 2.855557 18 C 3.742044 4.171139 3.774855 2.819256 2.991687 19 O 3.718658 4.550102 4.556639 3.738216 3.468130 20 H 2.452285 2.652424 3.263729 3.617355 4.097574 21 H 3.627970 3.285912 2.619828 2.372989 3.504861 22 O 4.772970 5.119994 4.485048 3.318881 3.455403 23 O 3.505276 4.620447 5.256528 4.947704 4.571260 6 7 8 9 10 6 C 0.000000 7 H 3.490129 0.000000 8 H 2.215070 2.498057 0.000000 9 H 3.486595 4.312670 4.876881 0.000000 10 H 2.175946 4.966193 4.260750 2.456713 0.000000 11 H 2.155269 4.310845 4.106096 2.635013 1.806322 12 H 1.123041 4.321957 2.554866 4.055772 2.294235 13 H 1.126095 3.911156 2.562516 4.280992 2.819288 14 H 4.007122 2.517519 4.310744 2.527314 4.310686 15 C 3.006139 4.529576 3.043375 4.490174 3.645331 16 C 2.821243 3.284334 2.608286 3.649201 3.598542 17 C 3.130943 3.788304 3.686629 2.514097 3.026798 18 C 3.399364 5.089192 4.458041 2.922856 2.599355 19 O 3.318851 5.420316 4.136439 4.108124 3.045649 20 H 3.517607 2.908771 2.569370 4.374534 4.597888 21 H 4.001842 3.925233 4.435071 2.421081 3.741327 22 O 4.199966 6.082676 5.562025 3.041072 2.761788 23 O 3.628767 5.185425 3.263698 5.671058 4.552312 11 12 13 14 15 11 H 0.000000 12 H 2.954362 0.000000 13 H 2.266587 1.779584 0.000000 14 H 3.688027 4.896223 4.639153 0.000000 15 C 4.734779 2.399881 3.971430 5.124968 0.000000 16 C 4.294420 2.793984 3.873592 3.769022 1.488570 17 C 3.895199 3.232793 4.245358 3.264459 2.335350 18 C 4.062054 3.108593 4.475309 4.491879 2.286338 19 O 4.557925 2.611505 4.305970 5.424274 1.416046 20 H 5.045869 3.609206 4.449536 3.865533 2.236324 21 H 4.404116 4.260996 5.072920 2.880034 3.339273 22 O 4.370998 3.908779 5.186814 5.094932 3.401437 23 O 5.582009 2.837992 4.377800 6.175544 1.232266 16 17 18 19 20 16 C 0.000000 17 C 1.414743 0.000000 18 C 2.324570 1.475206 0.000000 19 O 2.351581 2.345490 1.402235 0.000000 20 H 1.092678 2.241040 3.344520 3.335439 0.000000 21 H 2.239146 1.092996 2.233306 3.319633 2.702900 22 O 3.519631 2.476045 1.207056 2.218701 4.521476 23 O 2.515170 3.555133 3.426337 2.259647 2.919003 21 22 23 21 H 0.000000 22 O 2.906504 0.000000 23 O 4.530790 4.447195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278786 -1.430271 0.233956 2 6 0 -2.245039 -0.909524 -0.628146 3 6 0 -2.343685 0.479517 -0.754076 4 6 0 -1.483533 1.256251 0.014699 5 6 0 -1.147484 0.793440 1.388043 6 6 0 -0.894930 -0.696698 1.480469 7 1 0 -2.799393 -1.570921 -1.310544 8 1 0 -1.071504 -2.514504 0.227098 9 1 0 -1.374913 2.336693 -0.170137 10 1 0 -0.274882 1.364465 1.799670 11 1 0 -2.038020 1.046066 2.029377 12 1 0 0.180924 -0.883322 1.743017 13 1 0 -1.476509 -1.127318 2.343267 14 1 0 -2.968963 0.930620 -1.537353 15 6 0 1.564402 -1.057490 -0.210208 16 6 0 0.368830 -0.748268 -1.041368 17 6 0 0.254279 0.660761 -1.096240 18 6 0 1.323464 1.215855 -0.244799 19 8 0 2.080773 0.163090 0.288523 20 1 0 0.062084 -1.451749 -1.819165 21 1 0 -0.133778 1.241470 -1.936971 22 8 0 1.656050 2.330515 0.077542 23 8 0 2.161908 -2.087723 0.106154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240350 0.8663631 0.6669618 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6845114744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995894 0.061643 0.013591 -0.064889 Ang= 10.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476646735877E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002890530 0.001933752 0.000857121 2 6 -0.000511204 0.001247263 0.000247707 3 6 0.001860902 -0.007584496 -0.000283213 4 6 -0.000997251 0.006310370 0.001733618 5 6 -0.000374510 0.002738421 -0.002767047 6 6 0.000379337 -0.006766002 0.002342004 7 1 -0.000270207 0.000417180 -0.000170566 8 1 -0.000009558 0.002053259 0.001053207 9 1 0.000570147 0.000622098 -0.001400211 10 1 0.000218057 0.000582913 0.001581020 11 1 -0.001151434 0.001858456 -0.001028023 12 1 0.000690751 -0.001223033 0.002407398 13 1 0.002188098 -0.000963754 -0.001243536 14 1 0.000191972 -0.000409748 0.000540481 15 6 -0.014722606 -0.007219225 0.005455979 16 6 0.001885054 -0.001563950 0.000428392 17 6 0.005948290 -0.011279031 -0.003515277 18 6 -0.001896347 -0.020736765 -0.000024740 19 8 -0.010438029 -0.009666636 0.008275550 20 1 0.000558343 0.000152766 -0.001397996 21 1 0.001062260 -0.000999582 0.001182888 22 8 -0.000451277 0.033036136 -0.000983688 23 8 0.018159743 0.017459609 -0.013291069 ------------------------------------------------------------------- Cartesian Forces: Max 0.033036136 RMS 0.006928973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033047383 RMS 0.003962736 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 23 25 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10231 -0.00655 0.00430 0.00638 0.00963 Eigenvalues --- 0.01257 0.01601 0.01921 0.02166 0.02509 Eigenvalues --- 0.02810 0.03340 0.03446 0.03514 0.03986 Eigenvalues --- 0.04311 0.04821 0.04962 0.05172 0.06534 Eigenvalues --- 0.06998 0.07403 0.07572 0.07657 0.08703 Eigenvalues --- 0.08935 0.08971 0.09513 0.10026 0.10551 Eigenvalues --- 0.11979 0.13693 0.14561 0.14947 0.15799 Eigenvalues --- 0.16183 0.20377 0.23453 0.24985 0.25343 Eigenvalues --- 0.26198 0.29015 0.31464 0.32438 0.35214 Eigenvalues --- 0.36509 0.37130 0.37212 0.37231 0.37239 Eigenvalues --- 0.37251 0.37256 0.37345 0.37449 0.37545 Eigenvalues --- 0.37964 0.39085 0.44747 0.45197 0.54299 Eigenvalues --- 0.59899 0.90832 1.040061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.59969 0.57464 -0.16027 0.14252 -0.14024 D32 R1 R5 D83 D29 1 0.13732 -0.13472 0.11888 -0.10068 0.09961 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14568 -0.13472 -0.00206 -0.10231 2 R2 -0.05000 -0.03624 -0.00150 -0.00655 3 R3 -0.00080 -0.00328 -0.00119 0.00430 4 R4 -0.40264 0.57464 0.00219 0.00638 5 R5 -0.08764 0.11888 0.00035 0.00963 6 R6 -0.00071 -0.00181 -0.00083 0.01257 7 R7 0.05864 -0.16027 0.00029 0.01601 8 R8 -0.00069 -0.00078 -0.00010 0.01921 9 R9 0.05310 -0.02524 -0.00004 0.02166 10 R10 -0.00074 -0.00278 0.00090 0.02509 11 R11 -0.43809 0.59969 -0.00006 0.02810 12 R12 0.00807 -0.01576 0.00029 0.03340 13 R13 -0.00121 0.00020 0.00029 0.03446 14 R14 -0.00132 0.00228 -0.00054 0.03514 15 R15 -0.00125 0.00253 -0.00028 0.03986 16 R16 -0.00132 0.00351 0.00081 0.04311 17 R17 0.00743 -0.01741 -0.00039 0.04821 18 R18 0.01972 -0.01347 0.00095 0.04962 19 R19 0.00062 0.00023 -0.00009 0.05172 20 R20 0.10533 -0.14024 -0.00107 0.06534 21 R21 -0.00053 -0.00609 0.00032 0.06998 22 R22 -0.01478 -0.00950 -0.00098 0.07403 23 R23 -0.00054 -0.01303 0.00027 0.07572 24 R24 0.00089 -0.00773 -0.00050 0.07657 25 R25 0.00121 0.00219 0.00035 0.08703 26 A1 -0.00668 0.02872 -0.00228 0.08935 27 A2 -0.02450 -0.01223 0.00013 0.08971 28 A3 0.01166 -0.03280 -0.00277 0.09513 29 A4 0.03069 0.02069 -0.00187 0.10026 30 A5 -0.01733 -0.02525 -0.00116 0.10551 31 A6 0.00516 -0.03771 -0.00040 0.11979 32 A7 0.03873 0.01377 -0.00138 0.13693 33 A8 -0.02128 0.00480 -0.00427 0.14561 34 A9 -0.01727 -0.01860 0.00120 0.14947 35 A10 -0.04170 0.00220 -0.00030 0.15799 36 A11 0.01865 -0.02857 -0.00212 0.16183 37 A12 0.02263 0.02149 0.00157 0.20377 38 A13 0.00547 0.03411 -0.00361 0.23453 39 A14 0.02173 0.01958 -0.00338 0.24985 40 A15 -0.01938 -0.03163 -0.00599 0.25343 41 A16 -0.02716 -0.01204 -0.00317 0.26198 42 A17 -0.00422 -0.03455 0.00834 0.29015 43 A18 0.02560 -0.03215 -0.00682 0.31464 44 A19 0.03539 0.02453 -0.00743 0.32438 45 A20 -0.01643 -0.00830 -0.00274 0.35214 46 A21 -0.00451 -0.01012 -0.01150 0.36509 47 A22 -0.01260 0.00097 0.00144 0.37130 48 A23 -0.00822 -0.01273 -0.00143 0.37212 49 A24 0.00535 0.00390 -0.00018 0.37231 50 A25 -0.03910 -0.00215 -0.00034 0.37239 51 A26 0.01362 0.01280 0.00009 0.37251 52 A27 0.00946 -0.00653 0.00091 0.37256 53 A28 0.00949 0.00684 0.00672 0.37345 54 A29 0.01359 -0.00724 0.00133 0.37449 55 A30 -0.00405 -0.00432 -0.00509 0.37545 56 A31 0.01331 -0.00501 0.00379 0.37964 57 A32 -0.00902 0.00051 -0.00010 0.39085 58 A33 -0.00425 0.00433 0.00138 0.44747 59 A34 0.06103 -0.04667 -0.00618 0.45197 60 A35 0.02760 -0.02054 -0.00071 0.54299 61 A36 -0.05501 -0.03331 0.00181 0.59899 62 A37 -0.03965 0.02193 -0.04075 0.90832 63 A38 0.01035 0.00792 0.01640 1.04006 64 A39 0.01775 0.02301 0.000001000.00000 65 A40 0.01214 -0.02852 0.000001000.00000 66 A41 -0.04313 -0.02101 0.000001000.00000 67 A42 0.05013 -0.06748 0.000001000.00000 68 A43 0.01868 0.01506 0.000001000.00000 69 A44 -0.02938 0.03038 0.000001000.00000 70 A45 -0.00356 0.01691 0.000001000.00000 71 A46 -0.00996 -0.00691 0.000001000.00000 72 A47 0.00296 0.01436 0.000001000.00000 73 A48 0.00685 -0.00772 0.000001000.00000 74 A49 0.02132 -0.02137 0.000001000.00000 75 D1 0.08557 -0.08667 0.000001000.00000 76 D2 0.08520 -0.08866 0.000001000.00000 77 D3 0.09108 0.02357 0.000001000.00000 78 D4 0.09071 0.02158 0.000001000.00000 79 D5 0.09983 -0.04158 0.000001000.00000 80 D6 0.09945 -0.04358 0.000001000.00000 81 D7 -0.00261 0.09093 0.000001000.00000 82 D8 0.00358 0.07375 0.000001000.00000 83 D9 -0.00440 0.07573 0.000001000.00000 84 D10 0.00388 -0.00826 0.000001000.00000 85 D11 0.01007 -0.02544 0.000001000.00000 86 D12 0.00209 -0.02345 0.000001000.00000 87 D13 -0.00099 0.04296 0.000001000.00000 88 D14 0.00521 0.02578 0.000001000.00000 89 D15 -0.00277 0.02776 0.000001000.00000 90 D16 -0.11210 0.01147 0.000001000.00000 91 D17 -0.10226 0.01295 0.000001000.00000 92 D18 -0.10750 0.00506 0.000001000.00000 93 D19 -0.10514 -0.00800 0.000001000.00000 94 D20 -0.09530 -0.00652 0.000001000.00000 95 D21 -0.10053 -0.01440 0.000001000.00000 96 D22 -0.13391 -0.01370 0.000001000.00000 97 D23 -0.12407 -0.01223 0.000001000.00000 98 D24 -0.12930 -0.02011 0.000001000.00000 99 D25 -0.09677 -0.00940 0.000001000.00000 100 D26 -0.09789 -0.04228 0.000001000.00000 101 D27 -0.09598 -0.00978 0.000001000.00000 102 D28 -0.09710 -0.04266 0.000001000.00000 103 D29 0.07629 0.09961 0.000001000.00000 104 D30 0.08293 -0.00577 0.000001000.00000 105 D31 0.06135 0.04861 0.000001000.00000 106 D32 0.07781 0.13732 0.000001000.00000 107 D33 0.08445 0.03194 0.000001000.00000 108 D34 0.06288 0.08632 0.000001000.00000 109 D35 0.01250 -0.08236 0.000001000.00000 110 D36 0.00982 -0.06877 0.000001000.00000 111 D37 0.00530 -0.07405 0.000001000.00000 112 D38 0.01772 0.02478 0.000001000.00000 113 D39 0.01504 0.03837 0.000001000.00000 114 D40 0.01052 0.03309 0.000001000.00000 115 D41 0.03614 -0.03545 0.000001000.00000 116 D42 0.03345 -0.02186 0.000001000.00000 117 D43 0.02894 -0.02714 0.000001000.00000 118 D44 -0.10002 -0.00685 0.000001000.00000 119 D45 -0.10575 -0.00452 0.000001000.00000 120 D46 -0.10902 -0.00722 0.000001000.00000 121 D47 -0.10058 0.01310 0.000001000.00000 122 D48 -0.10631 0.01544 0.000001000.00000 123 D49 -0.10959 0.01273 0.000001000.00000 124 D50 -0.12241 -0.01724 0.000001000.00000 125 D51 -0.12814 -0.01491 0.000001000.00000 126 D52 -0.13141 -0.01761 0.000001000.00000 127 D53 -0.01863 -0.00485 0.000001000.00000 128 D54 -0.02198 0.01547 0.000001000.00000 129 D55 -0.01401 0.01008 0.000001000.00000 130 D56 -0.01374 -0.01334 0.000001000.00000 131 D57 -0.01710 0.00699 0.000001000.00000 132 D58 -0.00913 0.00159 0.000001000.00000 133 D59 -0.00823 -0.01110 0.000001000.00000 134 D60 -0.01159 0.00923 0.000001000.00000 135 D61 -0.00362 0.00383 0.000001000.00000 136 D62 -0.08749 -0.01308 0.000001000.00000 137 D63 -0.04579 -0.04730 0.000001000.00000 138 D64 -0.06163 0.05171 0.000001000.00000 139 D65 -0.09486 0.01499 0.000001000.00000 140 D66 -0.05316 -0.01923 0.000001000.00000 141 D67 -0.06901 0.07978 0.000001000.00000 142 D68 0.11027 0.06337 0.000001000.00000 143 D69 0.11608 0.04107 0.000001000.00000 144 D70 0.06338 -0.00750 0.000001000.00000 145 D71 0.02792 -0.03695 0.000001000.00000 146 D72 0.00133 0.09041 0.000001000.00000 147 D73 -0.00066 0.04460 0.000001000.00000 148 D74 -0.03612 0.01516 0.000001000.00000 149 D75 -0.06271 0.14252 0.000001000.00000 150 D76 0.02118 -0.05775 0.000001000.00000 151 D77 -0.01427 -0.08719 0.000001000.00000 152 D78 -0.04086 0.04017 0.000001000.00000 153 D79 0.10875 -0.01257 0.000001000.00000 154 D80 0.12616 0.01956 0.000001000.00000 155 D81 0.10707 0.02244 0.000001000.00000 156 D82 0.12448 0.05458 0.000001000.00000 157 D83 0.14140 -0.10068 0.000001000.00000 158 D84 0.15881 -0.06855 0.000001000.00000 159 D85 -0.13575 -0.05285 0.000001000.00000 160 D86 -0.14959 -0.07824 0.000001000.00000 RFO step: Lambda0=4.128186869D-05 Lambda=-7.36404840D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06361773 RMS(Int)= 0.00373225 Iteration 2 RMS(Cart)= 0.00319758 RMS(Int)= 0.00068115 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00068103 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63753 -0.00057 0.00000 -0.01261 -0.01195 2.62558 R2 2.82782 -0.00597 0.00000 -0.02698 -0.02731 2.80051 R3 2.08605 -0.00136 0.00000 -0.00425 -0.00425 2.08180 R4 4.14286 -0.00355 0.00000 0.11105 0.11067 4.25354 R5 2.64226 -0.00111 0.00000 -0.00403 -0.00284 2.63941 R6 2.07906 -0.00049 0.00000 -0.00125 -0.00125 2.07782 R7 2.62814 0.00644 0.00000 0.02074 0.02121 2.64935 R8 2.07697 0.00003 0.00000 -0.00143 -0.00143 2.07554 R9 2.81131 0.00212 0.00000 0.00925 0.00900 2.82031 R10 2.08155 0.00085 0.00000 0.00253 0.00253 2.08408 R11 4.05688 0.00008 0.00000 -0.08040 -0.08026 3.97662 R12 2.86145 0.00496 0.00000 0.02028 0.01944 2.88089 R13 2.11864 0.00106 0.00000 0.00042 0.00042 2.11906 R14 2.12809 0.00134 0.00000 0.00458 0.00458 2.13267 R15 2.12224 0.00120 0.00000 0.00489 0.00489 2.12713 R16 2.12801 -0.00014 0.00000 0.00221 0.00221 2.13022 R17 2.81299 -0.00051 0.00000 -0.00460 -0.00443 2.80856 R18 2.67594 -0.00564 0.00000 -0.01843 -0.01849 2.65745 R19 2.32865 -0.02840 0.00000 -0.05440 -0.05440 2.27424 R20 2.67348 -0.00360 0.00000 -0.01922 -0.01937 2.65411 R21 2.06486 -0.00011 0.00000 -0.00300 -0.00300 2.06186 R22 2.78774 0.01276 0.00000 0.07876 0.07865 2.86638 R23 2.06546 0.00075 0.00000 0.00710 0.00710 2.07257 R24 2.64984 0.00828 0.00000 0.02440 0.02418 2.67402 R25 2.28101 0.03305 0.00000 0.05465 0.05465 2.33565 A1 2.10506 0.00098 0.00000 0.01891 0.01721 2.12226 A2 2.08589 0.00017 0.00000 0.00323 0.00276 2.08865 A3 1.61572 0.00025 0.00000 -0.01920 -0.01919 1.59653 A4 2.02472 -0.00089 0.00000 0.00833 0.00696 2.03169 A5 1.71054 -0.00094 0.00000 -0.04391 -0.04354 1.66700 A6 1.73231 0.00009 0.00000 -0.01504 -0.01474 1.71757 A7 2.06590 0.00099 0.00000 0.00795 0.00756 2.07346 A8 2.10325 -0.00043 0.00000 0.00011 0.00021 2.10346 A9 2.10111 -0.00060 0.00000 -0.00546 -0.00531 2.09580 A10 2.05038 -0.00068 0.00000 -0.00143 -0.00205 2.04833 A11 2.10838 -0.00013 0.00000 -0.00886 -0.00872 2.09966 A12 2.11364 0.00075 0.00000 0.00651 0.00668 2.12032 A13 2.06718 -0.00053 0.00000 -0.01613 -0.01699 2.05020 A14 2.11303 0.00069 0.00000 0.01125 0.01122 2.12425 A15 1.63051 -0.00056 0.00000 0.01886 0.01846 1.64897 A16 2.02392 0.00007 0.00000 -0.01329 -0.01356 2.01036 A17 1.78090 -0.00095 0.00000 0.00557 0.00626 1.78717 A18 1.67641 0.00100 0.00000 0.01973 0.01967 1.69608 A19 1.98250 -0.00267 0.00000 -0.01322 -0.01475 1.96775 A20 1.93510 0.00012 0.00000 0.00057 0.00109 1.93619 A21 1.85179 0.00142 0.00000 0.00043 0.00092 1.85271 A22 1.92730 0.00115 0.00000 0.00710 0.00758 1.93488 A23 1.89431 0.00075 0.00000 0.00826 0.00862 1.90293 A24 1.86726 -0.00064 0.00000 -0.00267 -0.00294 1.86432 A25 1.97012 0.00223 0.00000 0.00327 0.00182 1.97194 A26 1.93801 -0.00236 0.00000 -0.01884 -0.01836 1.91965 A27 1.89472 -0.00125 0.00000 -0.00261 -0.00219 1.89253 A28 1.91515 0.00036 0.00000 0.01282 0.01312 1.92827 A29 1.91447 -0.00052 0.00000 -0.00376 -0.00317 1.91130 A30 1.82563 0.00147 0.00000 0.00940 0.00912 1.83476 A31 1.88649 0.00733 0.00000 0.04076 0.04058 1.92707 A32 2.35529 -0.00115 0.00000 -0.00036 -0.00030 2.35499 A33 2.04138 -0.00618 0.00000 -0.04047 -0.04039 2.00099 A34 1.78665 -0.00201 0.00000 0.00137 0.00170 1.78835 A35 1.84579 0.00180 0.00000 -0.02186 -0.02278 1.82301 A36 1.57362 -0.00064 0.00000 -0.06008 -0.05925 1.51437 A37 1.86877 -0.00078 0.00000 -0.00053 -0.00047 1.86829 A38 2.08196 0.00151 0.00000 0.03188 0.03068 2.11264 A39 2.20294 -0.00027 0.00000 0.01548 0.01250 2.21544 A40 1.89836 -0.00004 0.00000 0.02684 0.02621 1.92457 A41 1.75549 -0.00072 0.00000 0.01321 0.01412 1.76961 A42 1.53406 0.00116 0.00000 0.06624 0.06742 1.60148 A43 1.86888 -0.00044 0.00000 -0.01438 -0.01532 1.85356 A44 2.19905 -0.00088 0.00000 -0.03545 -0.03835 2.16071 A45 2.09597 0.00111 0.00000 -0.00675 -0.00996 2.08600 A46 1.90545 -0.00251 0.00000 0.00052 -0.00027 1.90518 A47 2.34803 0.00180 0.00000 0.00092 0.00096 2.34899 A48 2.02966 0.00071 0.00000 -0.00179 -0.00171 2.02795 A49 1.89257 -0.00354 0.00000 -0.02544 -0.02623 1.86634 D1 0.57428 0.00002 0.00000 -0.03027 -0.03064 0.54364 D2 -2.73869 -0.00026 0.00000 -0.01368 -0.01404 -2.75273 D3 -2.96906 0.00054 0.00000 0.05816 0.05804 -2.91103 D4 0.00116 0.00025 0.00000 0.07475 0.07463 0.07579 D5 -1.18626 0.00082 0.00000 0.02994 0.03010 -1.15616 D6 1.78396 0.00054 0.00000 0.04653 0.04670 1.83066 D7 -0.43730 0.00008 0.00000 0.10049 0.10075 -0.33655 D8 -2.59636 -0.00024 0.00000 0.09558 0.09618 -2.50018 D9 1.68912 0.00000 0.00000 0.09603 0.09638 1.78550 D10 3.09261 -0.00063 0.00000 0.01625 0.01584 3.10845 D11 0.93356 -0.00095 0.00000 0.01134 0.01127 0.94483 D12 -1.06416 -0.00071 0.00000 0.01179 0.01147 -1.05268 D13 1.26983 0.00002 0.00000 0.05493 0.05424 1.32407 D14 -0.88922 -0.00031 0.00000 0.05002 0.04967 -0.83955 D15 -2.88694 -0.00006 0.00000 0.05047 0.04987 -2.83706 D16 3.02169 -0.00068 0.00000 0.03882 0.03845 3.06014 D17 1.06741 0.00034 0.00000 0.04651 0.04618 1.11359 D18 -1.16545 0.00046 0.00000 0.05657 0.05598 -1.10946 D19 0.90280 -0.00159 0.00000 0.02932 0.02909 0.93189 D20 -1.05148 -0.00058 0.00000 0.03701 0.03681 -1.01467 D21 2.99885 -0.00046 0.00000 0.04707 0.04662 3.04547 D22 -1.15907 -0.00043 0.00000 0.03576 0.03547 -1.12360 D23 -3.11335 0.00058 0.00000 0.04345 0.04319 -3.07015 D24 0.93698 0.00070 0.00000 0.05351 0.05300 0.98998 D25 -0.02226 0.00000 0.00000 -0.01899 -0.01931 -0.04157 D26 2.96377 -0.00042 0.00000 -0.04539 -0.04549 2.91828 D27 -2.99270 0.00026 0.00000 -0.03612 -0.03638 -3.02908 D28 -0.00667 -0.00015 0.00000 -0.06252 -0.06256 -0.06923 D29 -0.63535 0.00038 0.00000 0.00513 0.00491 -0.63044 D30 2.93962 -0.00022 0.00000 0.05576 0.05590 2.99553 D31 1.20883 -0.00116 0.00000 0.01905 0.01889 1.22772 D32 2.66230 0.00087 0.00000 0.03306 0.03288 2.69518 D33 -0.04591 0.00028 0.00000 0.08369 0.08387 0.03796 D34 -1.77670 -0.00067 0.00000 0.04698 0.04686 -1.72984 D35 0.72474 -0.00106 0.00000 0.06507 0.06470 0.78943 D36 2.90702 -0.00148 0.00000 0.06481 0.06434 2.97136 D37 -1.35480 -0.00138 0.00000 0.06218 0.06192 -1.29288 D38 -2.82846 -0.00032 0.00000 0.02308 0.02320 -2.80526 D39 -0.64618 -0.00075 0.00000 0.02282 0.02284 -0.62334 D40 1.37519 -0.00065 0.00000 0.02019 0.02043 1.39561 D41 -1.03203 0.00034 0.00000 0.04464 0.04482 -0.98721 D42 1.15025 -0.00009 0.00000 0.04438 0.04447 1.19472 D43 -3.11157 0.00002 0.00000 0.04175 0.04205 -3.06952 D44 -1.00845 0.00093 0.00000 0.05866 0.05905 -0.94939 D45 -2.96799 0.00175 0.00000 0.05961 0.06037 -2.90762 D46 1.21674 0.00044 0.00000 0.05271 0.05397 1.27070 D47 1.08662 0.00004 0.00000 0.04825 0.04794 1.13456 D48 -0.87293 0.00086 0.00000 0.04920 0.04925 -0.82367 D49 -2.97138 -0.00045 0.00000 0.04230 0.04285 -2.92853 D50 -3.13337 0.00019 0.00000 0.04151 0.04124 -3.09213 D51 1.19026 0.00100 0.00000 0.04246 0.04256 1.23282 D52 -0.90819 -0.00031 0.00000 0.03557 0.03616 -0.87204 D53 -0.18455 -0.00013 0.00000 -0.11426 -0.11418 -0.29873 D54 1.98707 -0.00132 0.00000 -0.12676 -0.12692 1.86016 D55 -2.29980 0.00034 0.00000 -0.11046 -0.11036 -2.41016 D56 -2.37100 0.00084 0.00000 -0.11057 -0.11036 -2.48136 D57 -0.19938 -0.00035 0.00000 -0.12307 -0.12310 -0.32247 D58 1.79694 0.00131 0.00000 -0.10677 -0.10654 1.69040 D59 1.87052 0.00052 0.00000 -0.11622 -0.11631 1.75421 D60 -2.24105 -0.00068 0.00000 -0.12873 -0.12904 -2.37009 D61 -0.24473 0.00099 0.00000 -0.11242 -0.11249 -0.35722 D62 -1.86677 -0.00155 0.00000 0.01562 0.01633 -1.85044 D63 0.07031 -0.00066 0.00000 -0.00813 -0.00825 0.06206 D64 2.71898 -0.00003 0.00000 0.07658 0.07727 2.79626 D65 1.28284 -0.00097 0.00000 0.02680 0.02731 1.31014 D66 -3.06327 -0.00009 0.00000 0.00305 0.00272 -3.06054 D67 -0.41460 0.00054 0.00000 0.08776 0.08825 -0.32635 D68 -0.05790 0.00066 0.00000 0.04902 0.04955 -0.00836 D69 3.07733 0.00021 0.00000 0.04027 0.04112 3.11845 D70 -0.04139 0.00009 0.00000 -0.05870 -0.05884 -0.10023 D71 1.84177 -0.00095 0.00000 -0.03858 -0.03855 1.80322 D72 -1.81243 -0.00099 0.00000 -0.15110 -0.14926 -1.96169 D73 -1.93733 0.00190 0.00000 -0.05086 -0.05114 -1.98847 D74 -0.05418 0.00086 0.00000 -0.03074 -0.03085 -0.08502 D75 2.57481 0.00082 0.00000 -0.14326 -0.14156 2.43326 D76 1.74127 0.00058 0.00000 -0.14865 -0.14953 1.59175 D77 -2.65876 -0.00046 0.00000 -0.12853 -0.12923 -2.78799 D78 -0.02977 -0.00050 0.00000 -0.24105 -0.23994 -0.26971 D79 2.00228 -0.00078 0.00000 0.09322 0.09292 2.09520 D80 -1.12824 -0.00087 0.00000 0.13546 0.13499 -0.99325 D81 0.02018 -0.00029 0.00000 0.06307 0.06354 0.08373 D82 -3.11033 -0.00038 0.00000 0.10531 0.10561 -3.00472 D83 -2.64499 0.00041 0.00000 0.17752 0.17842 -2.46657 D84 0.50768 0.00032 0.00000 0.21976 0.22049 0.72816 D85 0.02449 -0.00036 0.00000 -0.07003 -0.06953 -0.04504 D86 -3.12591 -0.00027 0.00000 -0.10359 -0.10289 3.05438 Item Value Threshold Converged? Maximum Force 0.033047 0.000450 NO RMS Force 0.003963 0.000300 NO Maximum Displacement 0.377681 0.001800 NO RMS Displacement 0.064095 0.001200 NO Predicted change in Energy=-5.408913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.350884 -0.818152 0.903243 2 6 0 -3.080819 -0.866468 0.341969 3 6 0 -2.411829 0.332775 0.086847 4 6 0 -3.094212 1.524196 0.370395 5 6 0 -4.564621 1.552497 0.116470 6 6 0 -5.276254 0.307757 0.634449 7 1 0 -2.552757 -1.825188 0.237194 8 1 0 -4.802240 -1.736687 1.310904 9 1 0 -2.591407 2.504768 0.326423 10 1 0 -5.026630 2.482130 0.540466 11 1 0 -4.688743 1.607930 -1.003876 12 1 0 -5.867837 0.549217 1.561144 13 1 0 -6.040076 -0.031433 -0.122024 14 1 0 -1.340629 0.329024 -0.155721 15 6 0 -4.767885 0.293240 3.607001 16 6 0 -3.533812 0.027059 2.822736 17 6 0 -3.000944 1.274231 2.457747 18 6 0 -3.998663 2.315026 2.928981 19 8 0 -5.032072 1.673720 3.652245 20 1 0 -2.989116 -0.911984 2.932214 21 1 0 -1.929388 1.507561 2.471732 22 8 0 -4.115003 3.536244 2.778229 23 8 0 -5.557283 -0.388777 4.207054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389399 0.000000 3 C 2.398139 1.396717 0.000000 4 C 2.711041 2.390870 1.401974 0.000000 5 C 2.506925 2.846736 2.474493 1.492441 0.000000 6 C 1.481968 2.506847 2.916406 2.512122 1.524501 7 H 2.165873 1.099533 2.167780 3.395481 3.933310 8 H 1.101642 2.158566 3.390436 3.799378 3.507402 9 H 3.803981 3.406611 2.192532 1.102845 2.201017 10 H 3.388230 3.877975 3.415067 2.163516 1.121358 11 H 3.104372 3.243357 2.828433 2.106694 1.128563 12 H 2.145618 3.355297 3.763561 3.171981 2.189069 13 H 2.126845 3.109626 3.652459 3.367577 2.177770 14 H 3.391025 2.169137 1.098327 2.186387 3.459060 15 C 2.952861 3.853771 4.236042 3.846044 3.716296 16 C 2.250876 2.675407 2.972776 2.906655 3.273134 17 C 2.935453 3.010896 2.618123 2.104334 2.829152 18 C 3.747597 4.202021 3.811180 2.826625 2.968499 19 O 3.772327 4.606286 4.623404 3.814210 3.568601 20 H 2.445391 2.592267 3.158924 3.536797 4.060086 21 H 3.705771 3.390826 2.701953 2.402646 3.534647 22 O 4.746785 5.137000 4.517361 3.299699 3.349981 23 O 3.543293 4.615187 5.233606 4.944304 4.635386 6 7 8 9 10 6 C 0.000000 7 H 3.482054 0.000000 8 H 2.205001 2.494165 0.000000 9 H 3.482835 4.331048 4.883331 0.000000 10 H 2.190672 4.976446 4.294455 2.444717 0.000000 11 H 2.172494 4.229538 4.069097 2.640612 1.806484 12 H 1.125627 4.287237 2.534457 4.010450 2.342128 13 H 1.127265 3.938018 2.548217 4.304270 2.789976 14 H 4.014220 2.502852 4.289627 2.555537 4.325176 15 C 3.015744 4.555231 3.064938 4.515540 3.776484 16 C 2.811316 3.328411 2.646761 3.641256 3.669419 17 C 3.071730 3.839028 3.691279 2.494892 3.039472 18 C 3.305488 5.145653 4.436247 2.964740 2.605695 19 O 3.321531 5.481964 4.143135 4.208156 3.215078 20 H 3.463883 2.878799 2.568306 4.315381 4.625141 21 H 4.002080 4.060661 4.486195 2.456632 3.777894 22 O 4.045667 6.135342 5.516261 3.065394 2.636248 23 O 3.650704 5.181722 3.282474 5.676999 4.686957 11 12 13 14 15 11 H 0.000000 12 H 3.015040 0.000000 13 H 2.300278 1.788819 0.000000 14 H 3.683047 4.846826 4.713371 0.000000 15 C 4.795296 2.336868 3.953418 5.089738 0.000000 16 C 4.298369 2.704060 3.867350 3.711123 1.486224 17 C 3.865599 3.090084 4.194795 3.237326 2.324910 18 C 4.055067 2.912538 4.356820 4.530423 2.266944 19 O 4.669225 2.517084 4.262479 5.471340 1.406260 20 H 4.973078 3.507417 4.405916 3.713886 2.252092 21 H 4.438915 4.154392 5.098415 2.939234 3.289449 22 O 4.283910 3.670974 4.984546 5.156691 3.410307 23 O 5.647566 2.824380 4.370549 6.109764 1.203478 16 17 18 19 20 16 C 0.000000 17 C 1.404493 0.000000 18 C 2.337128 1.516825 0.000000 19 O 2.375786 2.389957 1.415033 0.000000 20 H 1.091092 2.237140 3.381241 3.373126 0.000000 21 H 2.211168 1.096755 2.267813 3.323833 2.681281 22 O 3.557266 2.541759 1.235975 2.252536 4.591085 23 O 2.486703 3.515756 3.372436 2.199444 2.914523 21 22 23 21 H 0.000000 22 O 2.997733 0.000000 23 O 4.446242 4.418994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283146 -1.418023 0.389970 2 6 0 -2.255222 -0.999191 -0.510072 3 6 0 -2.361348 0.362901 -0.800350 4 6 0 -1.502624 1.235980 -0.117812 5 6 0 -1.181487 0.914232 1.303712 6 6 0 -0.842065 -0.557225 1.512781 7 1 0 -2.829880 -1.733310 -1.093004 8 1 0 -1.037189 -2.489036 0.467763 9 1 0 -1.428289 2.303191 -0.385772 10 1 0 -0.358571 1.572277 1.687416 11 1 0 -2.106156 1.166821 1.899395 12 1 0 0.262800 -0.685920 1.685251 13 1 0 -1.332284 -0.925968 2.458529 14 1 0 -2.966746 0.702597 -1.651480 15 6 0 1.586090 -1.054051 -0.205341 16 6 0 0.364892 -0.802955 -1.014345 17 6 0 0.226136 0.589966 -1.128890 18 6 0 1.319615 1.196245 -0.270119 19 8 0 2.139585 0.160591 0.237215 20 1 0 -0.021191 -1.558887 -1.699901 21 1 0 -0.081779 1.098690 -2.050442 22 8 0 1.598437 2.342720 0.097968 23 8 0 2.196259 -2.035529 0.130448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369335 0.8590672 0.6640873 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4934290906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999579 0.028097 -0.002918 -0.006587 Ang= 3.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.450240298861E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002242423 -0.002250418 0.004893978 2 6 0.000722534 -0.001240448 -0.001396153 3 6 -0.002164753 0.004776857 0.003207926 4 6 0.001568945 -0.002026635 -0.001275532 5 6 -0.001045454 -0.002806508 -0.000683542 6 6 -0.003944897 0.004126058 -0.002794108 7 1 0.000395940 -0.000377013 0.000785056 8 1 -0.000985131 0.000069615 0.000342963 9 1 0.001525518 -0.001416127 -0.000400227 10 1 -0.000054487 -0.000763531 0.001895544 11 1 -0.001462594 0.000511221 0.001179324 12 1 -0.000162899 0.000960523 -0.001262819 13 1 0.001775241 0.000469331 -0.000835584 14 1 -0.000004257 0.000816309 -0.000993362 15 6 0.020238387 0.011091242 -0.016661706 16 6 -0.003543526 -0.001369843 -0.000810554 17 6 -0.005922072 0.015488476 0.008024160 18 6 -0.001068717 0.021182142 -0.006607348 19 8 0.014797453 0.012191728 -0.011035716 20 1 0.000098772 0.000671741 0.001887572 21 1 -0.001750745 0.001968423 -0.003325504 22 8 0.004901313 -0.034841986 0.006097403 23 8 -0.026156994 -0.027231156 0.019768230 ------------------------------------------------------------------- Cartesian Forces: Max 0.034841986 RMS 0.008861120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042445613 RMS 0.004982731 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10249 -0.00453 0.00436 0.00719 0.00986 Eigenvalues --- 0.01256 0.01602 0.01928 0.02160 0.02514 Eigenvalues --- 0.02822 0.03279 0.03473 0.03622 0.04021 Eigenvalues --- 0.04242 0.04794 0.04964 0.05203 0.06491 Eigenvalues --- 0.06926 0.07362 0.07564 0.07732 0.08648 Eigenvalues --- 0.08864 0.08897 0.09311 0.10194 0.10619 Eigenvalues --- 0.11987 0.13838 0.14583 0.14985 0.15776 Eigenvalues --- 0.16201 0.20282 0.23541 0.25015 0.25426 Eigenvalues --- 0.26253 0.29165 0.31456 0.32575 0.35209 Eigenvalues --- 0.36800 0.37138 0.37213 0.37231 0.37239 Eigenvalues --- 0.37251 0.37256 0.37435 0.37469 0.37737 Eigenvalues --- 0.38009 0.39056 0.44652 0.45256 0.54298 Eigenvalues --- 0.59884 0.93609 1.042191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60285 0.57114 -0.16175 0.14353 -0.14035 D32 R1 R5 D83 D29 1 0.13640 -0.13385 0.11884 -0.10402 0.09921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14597 -0.13385 -0.00104 -0.10249 2 R2 -0.04686 -0.03634 -0.00028 -0.00453 3 R3 -0.00163 -0.00322 0.00248 0.00436 4 R4 -0.41283 0.57114 -0.00148 0.00719 5 R5 -0.08600 0.11884 -0.00145 0.00986 6 R6 -0.00152 -0.00179 -0.00093 0.01256 7 R7 0.06158 -0.16175 -0.00045 0.01602 8 R8 -0.00146 -0.00079 0.00055 0.01928 9 R9 0.05299 -0.02424 0.00010 0.02160 10 R10 -0.00169 -0.00283 0.00140 0.02514 11 R11 -0.44297 0.60285 0.00012 0.02822 12 R12 0.00675 -0.01579 0.00106 0.03279 13 R13 -0.00264 0.00027 -0.00015 0.03473 14 R14 -0.00302 0.00225 -0.00056 0.03622 15 R15 -0.00286 0.00244 0.00026 0.04021 16 R16 -0.00295 0.00343 0.00173 0.04242 17 R17 0.00838 -0.01641 0.00133 0.04794 18 R18 0.02162 -0.01239 0.00117 0.04964 19 R19 0.00283 0.00154 -0.00074 0.05203 20 R20 0.10596 -0.14035 0.00148 0.06491 21 R21 -0.00109 -0.00606 0.00256 0.06926 22 R22 -0.01545 -0.01181 0.00041 0.07362 23 R23 -0.00138 -0.01318 -0.00019 0.07564 24 R24 0.00250 -0.00884 -0.00199 0.07732 25 R25 0.00115 0.00122 -0.00144 0.08648 26 A1 -0.00791 0.02543 -0.00122 0.08864 27 A2 -0.02396 -0.01539 -0.00019 0.08897 28 A3 0.01433 -0.03095 -0.00060 0.09311 29 A4 0.02849 0.01802 0.00026 0.10194 30 A5 -0.01318 -0.02445 -0.00125 0.10619 31 A6 0.00859 -0.03695 0.00016 0.11987 32 A7 0.03530 0.01486 0.00005 0.13838 33 A8 -0.01956 0.00436 0.00184 0.14583 34 A9 -0.01526 -0.01921 -0.00071 0.14985 35 A10 -0.04136 0.00097 -0.00040 0.15776 36 A11 0.01857 -0.02793 0.00151 0.16201 37 A12 0.02294 0.02138 -0.00029 0.20282 38 A13 0.00347 0.03535 0.00566 0.23541 39 A14 0.01965 0.02192 0.00377 0.25015 40 A15 -0.01549 -0.03363 -0.00632 0.25426 41 A16 -0.02694 -0.01011 0.00763 0.26253 42 A17 -0.00347 -0.03336 -0.00895 0.29165 43 A18 0.02870 -0.03324 0.00136 0.31456 44 A19 0.03188 0.02616 0.00656 0.32575 45 A20 -0.01524 -0.00844 0.00313 0.35209 46 A21 -0.00368 -0.01068 0.01118 0.36800 47 A22 -0.01273 0.00042 -0.00192 0.37138 48 A23 -0.00677 -0.01345 0.00066 0.37213 49 A24 0.00578 0.00413 -0.00006 0.37231 50 A25 -0.03833 -0.00410 -0.00010 0.37239 51 A26 0.01270 0.01288 -0.00065 0.37251 52 A27 0.00992 -0.00542 0.00018 0.37256 53 A28 0.00780 0.00666 0.00361 0.37435 54 A29 0.01346 -0.00600 -0.00438 0.37469 55 A30 -0.00275 -0.00440 -0.01479 0.37737 56 A31 0.01092 -0.00495 -0.00787 0.38009 57 A32 -0.01075 -0.00013 -0.00379 0.39056 58 A33 -0.00008 0.00466 -0.00025 0.44652 59 A34 0.06129 -0.04482 0.00839 0.45256 60 A35 0.03024 -0.02195 0.00483 0.54298 61 A36 -0.04885 -0.03105 0.00038 0.59884 62 A37 -0.03946 0.01896 0.05309 0.93609 63 A38 0.01133 0.00454 -0.01662 1.04219 64 A39 0.01482 0.01920 0.000001000.00000 65 A40 0.01265 -0.02866 0.000001000.00000 66 A41 -0.03881 -0.02455 0.000001000.00000 67 A42 0.05263 -0.06882 0.000001000.00000 68 A43 0.01563 0.01768 0.000001000.00000 69 A44 -0.03258 0.03589 0.000001000.00000 70 A45 -0.00417 0.02550 0.000001000.00000 71 A46 -0.01064 -0.00952 0.000001000.00000 72 A47 0.00080 0.01535 0.000001000.00000 73 A48 0.00921 -0.00713 0.000001000.00000 74 A49 0.01693 -0.02163 0.000001000.00000 75 D1 0.09469 -0.08725 0.000001000.00000 76 D2 0.09693 -0.08887 0.000001000.00000 77 D3 0.08697 0.02111 0.000001000.00000 78 D4 0.08921 0.01949 0.000001000.00000 79 D5 0.10213 -0.04182 0.000001000.00000 80 D6 0.10437 -0.04344 0.000001000.00000 81 D7 -0.01065 0.08884 0.000001000.00000 82 D8 -0.00268 0.07338 0.000001000.00000 83 D9 -0.01162 0.07476 0.000001000.00000 84 D10 0.00552 -0.01041 0.000001000.00000 85 D11 0.01349 -0.02588 0.000001000.00000 86 D12 0.00455 -0.02450 0.000001000.00000 87 D13 -0.00315 0.04076 0.000001000.00000 88 D14 0.00482 0.02529 0.000001000.00000 89 D15 -0.00412 0.02667 0.000001000.00000 90 D16 -0.10846 0.01131 0.000001000.00000 91 D17 -0.09816 0.01448 0.000001000.00000 92 D18 -0.10365 0.00599 0.000001000.00000 93 D19 -0.10115 -0.00811 0.000001000.00000 94 D20 -0.09084 -0.00495 0.000001000.00000 95 D21 -0.09633 -0.01343 0.000001000.00000 96 D22 -0.12917 -0.01440 0.000001000.00000 97 D23 -0.11887 -0.01124 0.000001000.00000 98 D24 -0.12436 -0.01972 0.000001000.00000 99 D25 -0.10173 -0.00995 0.000001000.00000 100 D26 -0.09851 -0.04126 0.000001000.00000 101 D27 -0.10354 -0.01047 0.000001000.00000 102 D28 -0.10033 -0.04178 0.000001000.00000 103 D29 0.07285 0.09921 0.000001000.00000 104 D30 0.08916 -0.00680 0.000001000.00000 105 D31 0.06092 0.05011 0.000001000.00000 106 D32 0.07019 0.13640 0.000001000.00000 107 D33 0.08650 0.03039 0.000001000.00000 108 D34 0.05826 0.08730 0.000001000.00000 109 D35 0.01921 -0.08326 0.000001000.00000 110 D36 0.01472 -0.06937 0.000001000.00000 111 D37 0.01178 -0.07477 0.000001000.00000 112 D38 0.01620 0.02374 0.000001000.00000 113 D39 0.01170 0.03762 0.000001000.00000 114 D40 0.00877 0.03223 0.000001000.00000 115 D41 0.03826 -0.03626 0.000001000.00000 116 D42 0.03376 -0.02238 0.000001000.00000 117 D43 0.03082 -0.02777 0.000001000.00000 118 D44 -0.09660 -0.00648 0.000001000.00000 119 D45 -0.10022 -0.00405 0.000001000.00000 120 D46 -0.10319 -0.00920 0.000001000.00000 121 D47 -0.09831 0.01340 0.000001000.00000 122 D48 -0.10192 0.01582 0.000001000.00000 123 D49 -0.10489 0.01068 0.000001000.00000 124 D50 -0.11861 -0.01637 0.000001000.00000 125 D51 -0.12222 -0.01394 0.000001000.00000 126 D52 -0.12519 -0.01909 0.000001000.00000 127 D53 -0.02027 -0.00182 0.000001000.00000 128 D54 -0.02576 0.01710 0.000001000.00000 129 D55 -0.01684 0.01208 0.000001000.00000 130 D56 -0.01438 -0.01085 0.000001000.00000 131 D57 -0.01987 0.00807 0.000001000.00000 132 D58 -0.01095 0.00305 0.000001000.00000 133 D59 -0.00987 -0.00797 0.000001000.00000 134 D60 -0.01536 0.01095 0.000001000.00000 135 D61 -0.00644 0.00593 0.000001000.00000 136 D62 -0.08315 -0.01489 0.000001000.00000 137 D63 -0.03865 -0.05065 0.000001000.00000 138 D64 -0.06554 0.04876 0.000001000.00000 139 D65 -0.08961 0.01543 0.000001000.00000 140 D66 -0.04511 -0.02033 0.000001000.00000 141 D67 -0.07200 0.07908 0.000001000.00000 142 D68 0.10448 0.06382 0.000001000.00000 143 D69 0.10935 0.04018 0.000001000.00000 144 D70 0.05530 -0.00240 0.000001000.00000 145 D71 0.02379 -0.03445 0.000001000.00000 146 D72 -0.00630 0.09188 0.000001000.00000 147 D73 -0.01038 0.04925 0.000001000.00000 148 D74 -0.04189 0.01720 0.000001000.00000 149 D75 -0.07198 0.14353 0.000001000.00000 150 D76 0.02087 -0.05332 0.000001000.00000 151 D77 -0.01063 -0.08537 0.000001000.00000 152 D78 -0.04072 0.04096 0.000001000.00000 153 D79 0.11217 -0.01503 0.000001000.00000 154 D80 0.12800 0.01794 0.000001000.00000 155 D81 0.10876 0.02040 0.000001000.00000 156 D82 0.12459 0.05337 0.000001000.00000 157 D83 0.14992 -0.10402 0.000001000.00000 158 D84 0.16575 -0.07105 0.000001000.00000 159 D85 -0.13090 -0.04958 0.000001000.00000 160 D86 -0.14362 -0.07494 0.000001000.00000 RFO step: Lambda0=1.055410516D-05 Lambda=-7.02894914D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09315662 RMS(Int)= 0.00324970 Iteration 2 RMS(Cart)= 0.00422200 RMS(Int)= 0.00113349 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00113348 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 0.00132 0.00000 -0.00296 -0.00285 2.62273 R2 2.80051 0.00470 0.00000 0.01825 0.01833 2.81884 R3 2.08180 0.00047 0.00000 0.00007 0.00007 2.08187 R4 4.25354 -0.00188 0.00000 0.02625 0.02599 4.27953 R5 2.63941 0.00166 0.00000 0.01463 0.01499 2.65441 R6 2.07782 0.00044 0.00000 0.00186 0.00186 2.07967 R7 2.64935 -0.00468 0.00000 -0.01606 -0.01582 2.63353 R8 2.07554 0.00021 0.00000 0.00093 0.00093 2.07647 R9 2.82031 0.00201 0.00000 0.01315 0.01334 2.83365 R10 2.08408 -0.00055 0.00000 -0.00196 -0.00196 2.08212 R11 3.97662 -0.00089 0.00000 -0.02805 -0.02819 3.94842 R12 2.88089 -0.00281 0.00000 -0.01136 -0.01110 2.86979 R13 2.11906 0.00011 0.00000 -0.00005 -0.00005 2.11901 R14 2.13267 -0.00098 0.00000 -0.00181 -0.00181 2.13087 R15 2.12713 -0.00075 0.00000 0.00042 0.00042 2.12755 R16 2.13022 -0.00078 0.00000 -0.00292 -0.00292 2.12731 R17 2.80856 -0.00296 0.00000 -0.02208 -0.02157 2.78698 R18 2.65745 0.00781 0.00000 0.02804 0.02794 2.68539 R19 2.27424 0.04245 0.00000 0.07093 0.07093 2.34518 R20 2.65411 0.00671 0.00000 0.01101 0.01075 2.66486 R21 2.06186 -0.00034 0.00000 -0.00525 -0.00525 2.05661 R22 2.86638 -0.01724 0.00000 -0.06690 -0.06718 2.79920 R23 2.07257 -0.00133 0.00000 -0.00379 -0.00379 2.06878 R24 2.67402 -0.01015 0.00000 -0.02902 -0.02956 2.64446 R25 2.33565 -0.03563 0.00000 -0.04869 -0.04869 2.28696 A1 2.12226 -0.00107 0.00000 0.00183 0.00135 2.12361 A2 2.08865 0.00073 0.00000 0.01959 0.01877 2.10742 A3 1.59653 -0.00066 0.00000 -0.04853 -0.04910 1.54742 A4 2.03169 0.00027 0.00000 -0.00572 -0.00580 2.02588 A5 1.66700 0.00125 0.00000 0.01266 0.01114 1.67814 A6 1.71757 -0.00038 0.00000 -0.01474 -0.01271 1.70486 A7 2.07346 -0.00067 0.00000 -0.00311 -0.00370 2.06976 A8 2.10346 0.00017 0.00000 -0.00095 -0.00065 2.10281 A9 2.09580 0.00051 0.00000 0.00478 0.00494 2.10075 A10 2.04833 0.00129 0.00000 0.00880 0.00854 2.05687 A11 2.09966 0.00025 0.00000 0.00156 0.00149 2.10114 A12 2.12032 -0.00144 0.00000 -0.01128 -0.01113 2.10919 A13 2.05020 0.00002 0.00000 -0.01298 -0.01285 2.03734 A14 2.12425 -0.00095 0.00000 -0.02193 -0.02228 2.10196 A15 1.64897 -0.00024 0.00000 0.01232 0.01148 1.66046 A16 2.01036 0.00098 0.00000 0.01926 0.01914 2.02949 A17 1.78717 0.00035 0.00000 -0.00628 -0.00762 1.77955 A18 1.69608 -0.00027 0.00000 0.02557 0.02728 1.72337 A19 1.96775 0.00139 0.00000 -0.00507 -0.00683 1.96092 A20 1.93619 0.00003 0.00000 0.00949 0.00996 1.94615 A21 1.85271 0.00009 0.00000 0.01579 0.01623 1.86893 A22 1.93488 -0.00105 0.00000 -0.01766 -0.01748 1.91740 A23 1.90293 -0.00088 0.00000 0.00179 0.00269 1.90562 A24 1.86432 0.00040 0.00000 -0.00281 -0.00321 1.86111 A25 1.97194 -0.00062 0.00000 -0.00088 -0.00180 1.97013 A26 1.91965 0.00062 0.00000 -0.00985 -0.00972 1.90993 A27 1.89253 0.00075 0.00000 0.01090 0.01117 1.90370 A28 1.92827 -0.00051 0.00000 -0.01380 -0.01421 1.91405 A29 1.91130 -0.00044 0.00000 -0.00387 -0.00305 1.90826 A30 1.83476 0.00027 0.00000 0.01947 0.01937 1.85413 A31 1.92707 -0.01043 0.00000 -0.05307 -0.05261 1.87446 A32 2.35499 0.00087 0.00000 0.00594 0.00570 2.36069 A33 2.00099 0.00956 0.00000 0.04707 0.04688 2.04787 A34 1.78835 -0.00127 0.00000 -0.08937 -0.08695 1.70139 A35 1.82301 -0.00032 0.00000 -0.01312 -0.01732 1.80570 A36 1.51437 0.00086 0.00000 0.00337 0.00549 1.51986 A37 1.86829 0.00148 0.00000 0.02502 0.02400 1.89229 A38 2.11264 -0.00114 0.00000 0.01646 0.01422 2.12686 A39 2.21544 -0.00017 0.00000 -0.00108 -0.00242 2.21301 A40 1.92457 -0.00079 0.00000 0.00398 -0.00091 1.92366 A41 1.76961 -0.00084 0.00000 0.05404 0.05615 1.82576 A42 1.60148 -0.00009 0.00000 -0.00544 -0.00272 1.59876 A43 1.85356 0.00136 0.00000 -0.00115 -0.00084 1.85272 A44 2.16071 0.00087 0.00000 0.00727 0.00714 2.16785 A45 2.08600 -0.00132 0.00000 -0.03864 -0.03991 2.04609 A46 1.90518 0.00110 0.00000 -0.00226 -0.00296 1.90222 A47 2.34899 -0.00091 0.00000 -0.00155 -0.00114 2.34785 A48 2.02795 -0.00018 0.00000 0.00342 0.00364 2.03160 A49 1.86634 0.00652 0.00000 0.03098 0.02981 1.89615 D1 0.54364 -0.00009 0.00000 -0.02220 -0.02214 0.52150 D2 -2.75273 0.00002 0.00000 -0.01647 -0.01731 -2.77004 D3 -2.91103 -0.00032 0.00000 0.03579 0.03706 -2.87396 D4 0.07579 -0.00021 0.00000 0.04152 0.04189 0.11768 D5 -1.15616 -0.00104 0.00000 -0.00705 -0.00487 -1.16102 D6 1.83066 -0.00093 0.00000 -0.00132 -0.00004 1.83062 D7 -0.33655 -0.00025 0.00000 0.07709 0.07683 -0.25972 D8 -2.50018 0.00039 0.00000 0.10321 0.10370 -2.39648 D9 1.78550 -0.00068 0.00000 0.07928 0.07966 1.86516 D10 3.10845 -0.00012 0.00000 0.01663 0.01610 3.12455 D11 0.94483 0.00052 0.00000 0.04274 0.04297 0.98779 D12 -1.05268 -0.00055 0.00000 0.01881 0.01893 -1.03375 D13 1.32407 -0.00041 0.00000 0.02785 0.02588 1.34995 D14 -0.83955 0.00023 0.00000 0.05396 0.05274 -0.78681 D15 -2.83706 -0.00083 0.00000 0.03003 0.02871 -2.80836 D16 3.06014 0.00058 0.00000 0.12184 0.12192 -3.10112 D17 1.11359 -0.00045 0.00000 0.13164 0.13034 1.24392 D18 -1.10946 -0.00048 0.00000 0.13347 0.13347 -0.97600 D19 0.93189 0.00163 0.00000 0.12515 0.12578 1.05767 D20 -1.01467 0.00060 0.00000 0.13495 0.13420 -0.88047 D21 3.04547 0.00057 0.00000 0.13678 0.13733 -3.10039 D22 -1.12360 0.00116 0.00000 0.13102 0.13177 -0.99182 D23 -3.07015 0.00012 0.00000 0.14082 0.14019 -2.92996 D24 0.98998 0.00009 0.00000 0.14265 0.14332 1.13331 D25 -0.04157 0.00006 0.00000 -0.01978 -0.01976 -0.06133 D26 2.91828 0.00052 0.00000 -0.02656 -0.02749 2.89079 D27 -3.02908 -0.00002 0.00000 -0.02498 -0.02407 -3.05316 D28 -0.06923 0.00044 0.00000 -0.03175 -0.03180 -0.10103 D29 -0.63044 0.00040 0.00000 0.00595 0.00577 -0.62468 D30 2.99553 0.00001 0.00000 0.03663 0.03523 3.03075 D31 1.22772 0.00068 0.00000 0.00262 0.00037 1.22809 D32 2.69518 -0.00026 0.00000 0.01135 0.01213 2.70730 D33 0.03796 -0.00065 0.00000 0.04203 0.04158 0.07955 D34 -1.72984 0.00002 0.00000 0.00803 0.00673 -1.72311 D35 0.78943 -0.00034 0.00000 0.05149 0.05157 0.84101 D36 2.97136 -0.00065 0.00000 0.03164 0.03099 3.00235 D37 -1.29288 -0.00011 0.00000 0.04202 0.04173 -1.25115 D38 -2.80526 -0.00049 0.00000 0.01209 0.01237 -2.79289 D39 -0.62334 -0.00080 0.00000 -0.00775 -0.00821 -0.63155 D40 1.39561 -0.00025 0.00000 0.00262 0.00253 1.39814 D41 -0.98721 -0.00026 0.00000 0.04496 0.04669 -0.94051 D42 1.19472 -0.00058 0.00000 0.02511 0.02611 1.22083 D43 -3.06952 -0.00003 0.00000 0.03549 0.03684 -3.03267 D44 -0.94939 -0.00043 0.00000 0.13632 0.13662 -0.81277 D45 -2.90762 -0.00128 0.00000 0.11015 0.10997 -2.79766 D46 1.27070 0.00024 0.00000 0.14302 0.14296 1.41366 D47 1.13456 -0.00041 0.00000 0.12505 0.12491 1.25947 D48 -0.82367 -0.00125 0.00000 0.09889 0.09825 -0.72542 D49 -2.92853 0.00026 0.00000 0.13176 0.13124 -2.79729 D50 -3.09213 0.00063 0.00000 0.15183 0.15187 -2.94026 D51 1.23282 -0.00021 0.00000 0.12566 0.12521 1.35803 D52 -0.87204 0.00130 0.00000 0.15853 0.15821 -0.71383 D53 -0.29873 0.00083 0.00000 -0.08725 -0.08711 -0.38584 D54 1.86016 0.00080 0.00000 -0.11127 -0.11154 1.74861 D55 -2.41016 0.00059 0.00000 -0.09781 -0.09799 -2.50815 D56 -2.48136 0.00055 0.00000 -0.08219 -0.08174 -2.56310 D57 -0.32247 0.00053 0.00000 -0.10621 -0.10617 -0.42864 D58 1.69040 0.00032 0.00000 -0.09276 -0.09262 1.59778 D59 1.75421 0.00121 0.00000 -0.06952 -0.06934 1.68487 D60 -2.37009 0.00118 0.00000 -0.09354 -0.09378 -2.46386 D61 -0.35722 0.00097 0.00000 -0.08009 -0.08022 -0.43744 D62 -1.85044 -0.00048 0.00000 -0.00191 0.00228 -1.84816 D63 0.06206 -0.00084 0.00000 -0.04386 -0.04397 0.01809 D64 2.79626 -0.00043 0.00000 0.04497 0.04681 2.84306 D65 1.31014 -0.00013 0.00000 0.00155 0.00430 1.31444 D66 -3.06054 -0.00049 0.00000 -0.04040 -0.04196 -3.10250 D67 -0.32635 -0.00008 0.00000 0.04842 0.04882 -0.27753 D68 -0.00836 0.00037 0.00000 0.06113 0.06207 0.05372 D69 3.11845 0.00004 0.00000 0.05821 0.06022 -3.10452 D70 -0.10023 -0.00009 0.00000 -0.15226 -0.15172 -0.25195 D71 1.80322 -0.00073 0.00000 -0.08887 -0.08756 1.71566 D72 -1.96169 0.00017 0.00000 -0.15245 -0.15152 -2.11321 D73 -1.98847 0.00090 0.00000 -0.05701 -0.05695 -2.04542 D74 -0.08502 0.00027 0.00000 0.00638 0.00721 -0.07781 D75 2.43326 0.00116 0.00000 -0.05721 -0.05675 2.37651 D76 1.59175 0.00072 0.00000 -0.15860 -0.15902 1.43273 D77 -2.78799 0.00008 0.00000 -0.09521 -0.09486 -2.88284 D78 -0.26971 0.00098 0.00000 -0.15880 -0.15882 -0.42853 D79 2.09520 -0.00103 0.00000 0.05496 0.05214 2.14734 D80 -0.99325 -0.00124 0.00000 0.06478 0.06236 -0.93089 D81 0.08373 -0.00031 0.00000 0.02849 0.02907 0.11280 D82 -3.00472 -0.00051 0.00000 0.03831 0.03929 -2.96543 D83 -2.46657 -0.00203 0.00000 0.06992 0.06894 -2.39763 D84 0.72816 -0.00224 0.00000 0.07974 0.07916 0.80732 D85 -0.04504 -0.00022 0.00000 -0.05577 -0.05798 -0.10302 D86 3.05438 -0.00010 0.00000 -0.06369 -0.06623 2.98815 Item Value Threshold Converged? Maximum Force 0.042446 0.000450 NO RMS Force 0.004983 0.000300 NO Maximum Displacement 0.415679 0.001800 NO RMS Displacement 0.093209 0.001200 NO Predicted change in Energy=-5.249131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401546 -0.779574 0.927909 2 6 0 -3.129461 -0.881486 0.382335 3 6 0 -2.412839 0.298438 0.122955 4 6 0 -3.052093 1.513855 0.360114 5 6 0 -4.520891 1.572486 0.063970 6 6 0 -5.277298 0.397545 0.658604 7 1 0 -2.638773 -1.862167 0.289483 8 1 0 -4.894190 -1.657216 1.375953 9 1 0 -2.498344 2.462289 0.271683 10 1 0 -4.973509 2.535393 0.418000 11 1 0 -4.633499 1.556141 -1.057881 12 1 0 -5.781348 0.715682 1.613727 13 1 0 -6.100871 0.090122 -0.044580 14 1 0 -1.334002 0.259827 -0.082043 15 6 0 -4.707834 0.175910 3.604984 16 6 0 -3.466527 0.041499 2.820034 17 6 0 -3.037000 1.330202 2.441389 18 6 0 -4.085512 2.267348 2.906739 19 8 0 -5.023477 1.560060 3.667170 20 1 0 -2.863817 -0.864221 2.848908 21 1 0 -1.998807 1.673384 2.494876 22 8 0 -4.314568 3.441914 2.726377 23 8 0 -5.466899 -0.608745 4.195117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387889 0.000000 3 C 2.401045 1.404652 0.000000 4 C 2.720887 2.396693 1.393602 0.000000 5 C 2.508550 2.838911 2.463851 1.499502 0.000000 6 C 1.491668 2.515044 2.915796 2.507345 1.518627 7 H 2.164941 1.100515 2.178760 3.401962 3.923018 8 H 1.101679 2.168709 3.398778 3.805383 3.505942 9 H 3.816082 3.404612 2.170641 1.101810 2.219367 10 H 3.402375 3.882891 3.412924 2.176862 1.121334 11 H 3.074529 3.205991 2.812032 2.124463 1.127607 12 H 2.147089 3.331633 3.707202 3.107645 2.173618 13 H 2.142385 3.155242 3.697708 3.389076 2.169222 14 H 3.392666 2.177595 1.098820 2.172539 3.449733 15 C 2.858932 3.740964 4.172115 3.880819 3.811058 16 C 2.264631 2.628286 2.906976 2.896686 3.324379 17 C 2.933216 3.023212 2.613283 2.089416 2.812963 18 C 3.646831 4.147505 3.797880 2.849737 2.958669 19 O 3.655712 4.509831 4.579146 3.850338 3.638104 20 H 2.462115 2.480896 2.997662 3.447432 4.054543 21 H 3.774326 3.502651 2.772707 2.385805 3.504339 22 O 4.589446 5.058735 4.502868 3.303097 3.259715 23 O 3.440757 4.480547 5.170374 5.004394 4.766454 6 7 8 9 10 6 C 0.000000 7 H 3.493474 0.000000 8 H 2.209842 2.511838 0.000000 9 H 3.483599 4.326772 4.891810 0.000000 10 H 2.172688 4.980567 4.301387 2.480563 0.000000 11 H 2.168673 4.180808 4.039452 2.673525 1.803542 12 H 1.125851 4.274894 2.544451 3.953459 2.322438 13 H 1.125722 3.988629 2.554835 4.324974 2.732083 14 H 4.014612 2.518595 4.298342 2.516278 4.321372 15 C 3.009081 4.407644 2.891999 4.606547 3.974244 16 C 2.842083 3.273043 2.647493 3.645778 3.776277 17 C 3.011164 3.870465 3.675455 2.505872 3.049042 18 C 3.157630 5.098625 4.289460 3.082308 2.655976 19 O 3.235327 5.367236 3.951867 4.326621 3.392769 20 H 3.494907 2.756301 2.630751 4.223900 4.681612 21 H 3.968396 4.215855 4.552815 2.411326 3.728985 22 O 3.804040 6.072892 5.306669 3.206845 2.566046 23 O 3.681779 4.982303 3.061858 5.799733 4.939196 11 12 13 14 15 11 H 0.000000 12 H 3.026784 0.000000 13 H 2.308500 1.800946 0.000000 14 H 3.676870 4.781457 4.770036 0.000000 15 C 4.863423 2.325702 3.907331 4.998395 0.000000 16 C 4.323678 2.695940 3.892062 3.607961 1.474807 17 C 3.852889 2.931571 4.135837 3.227013 2.340520 18 C 4.065011 2.637310 4.184766 4.531419 2.291058 19 O 4.741119 2.346054 4.135044 5.418434 1.421045 20 H 4.924726 3.540304 4.445398 3.492033 2.248093 21 H 4.424639 4.000154 5.077646 3.013406 3.288404 22 O 4.240102 3.289647 4.701446 5.186200 3.404908 23 O 5.742411 2.918314 4.343428 6.010770 1.241015 16 17 18 19 20 16 C 0.000000 17 C 1.410185 0.000000 18 C 2.311940 1.481274 0.000000 19 O 2.334044 2.345520 1.399390 0.000000 20 H 1.088312 2.238650 3.361935 3.348256 0.000000 21 H 2.218779 1.094751 2.208339 3.245881 2.704260 22 O 3.505819 2.484498 1.210208 2.220140 4.545602 23 O 2.512998 3.569242 3.440939 2.275756 2.941697 21 22 23 21 H 0.000000 22 O 2.923019 0.000000 23 O 4.486267 4.460147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102392 -1.432174 0.533289 2 6 0 -2.101266 -1.221995 -0.407090 3 6 0 -2.348634 0.090169 -0.843071 4 6 0 -1.623668 1.121277 -0.248623 5 6 0 -1.314246 0.973739 1.211170 6 6 0 -0.749748 -0.395646 1.546367 7 1 0 -2.588227 -2.074511 -0.904301 8 1 0 -0.704957 -2.443219 0.716403 9 1 0 -1.706254 2.152398 -0.628037 10 1 0 -0.611431 1.772553 1.565197 11 1 0 -2.281311 1.123162 1.771488 12 1 0 0.370185 -0.330847 1.641705 13 1 0 -1.133080 -0.720420 2.553753 14 1 0 -2.954027 0.272430 -1.741785 15 6 0 1.627112 -0.997829 -0.197904 16 6 0 0.418089 -0.785105 -1.015257 17 6 0 0.197545 0.602840 -1.131836 18 6 0 1.222671 1.255569 -0.284940 19 8 0 2.108345 0.281752 0.189985 20 1 0 0.013963 -1.565549 -1.657138 21 1 0 -0.076343 1.106318 -2.064560 22 8 0 1.407012 2.386472 0.104519 23 8 0 2.274481 -1.987897 0.177327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289776 0.8802620 0.6747467 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9451382960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999044 0.028077 0.000600 -0.033515 Ang= 5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.427225811821E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859859 0.003505039 0.003547759 2 6 0.002764091 0.003355566 -0.004123133 3 6 0.000058403 -0.008881489 0.002105025 4 6 -0.007550179 0.002959214 -0.003845816 5 6 0.002619456 0.001074180 0.000177882 6 6 0.000762426 -0.003183183 -0.000823478 7 1 0.000634685 0.000836164 0.001131330 8 1 -0.000482035 -0.000501029 -0.001362484 9 1 -0.000553010 0.000443317 0.000989317 10 1 0.001494970 0.000571059 0.001706411 11 1 0.000202517 0.000481947 0.000953692 12 1 -0.002490069 -0.000243938 -0.002565069 13 1 0.001458546 -0.000788480 0.000106863 14 1 -0.000108713 -0.000747178 -0.001549639 15 6 -0.021186802 -0.015624934 0.019505458 16 6 0.000117320 -0.007993257 -0.007070253 17 6 0.011054690 -0.005017263 0.004875720 18 6 -0.000503947 -0.012952507 -0.000816758 19 8 -0.014678406 -0.012718570 0.009363338 20 1 0.002155277 -0.000404176 0.004188932 21 1 0.002891050 -0.001134809 -0.005061261 22 8 -0.003497368 0.025292104 -0.000275077 23 8 0.025696956 0.031672222 -0.021158760 ------------------------------------------------------------------- Cartesian Forces: Max 0.031672222 RMS 0.008588100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045804342 RMS 0.004725477 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10342 -0.00503 0.00382 0.00818 0.00989 Eigenvalues --- 0.01261 0.01601 0.01928 0.02166 0.02527 Eigenvalues --- 0.02780 0.03275 0.03509 0.03719 0.04054 Eigenvalues --- 0.04241 0.04828 0.04993 0.05257 0.06481 Eigenvalues --- 0.06926 0.07281 0.07584 0.07929 0.08529 Eigenvalues --- 0.08765 0.08846 0.09202 0.10533 0.10667 Eigenvalues --- 0.12118 0.13744 0.14578 0.15003 0.15762 Eigenvalues --- 0.16203 0.20196 0.23602 0.25026 0.25525 Eigenvalues --- 0.26472 0.29281 0.31320 0.32508 0.35228 Eigenvalues --- 0.36896 0.37139 0.37213 0.37231 0.37240 Eigenvalues --- 0.37251 0.37258 0.37450 0.37496 0.37932 Eigenvalues --- 0.38223 0.39004 0.44554 0.45305 0.54381 Eigenvalues --- 0.59871 0.96351 1.043041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60116 0.57122 -0.16455 0.14822 -0.13993 D32 R1 R5 D83 D72 1 0.13586 -0.13106 0.11894 -0.10145 0.10036 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14101 -0.13106 -0.00040 -0.10342 2 R2 -0.04613 -0.03846 0.00008 -0.00503 3 R3 -0.00017 -0.00308 0.00293 0.00382 4 R4 -0.39826 0.57122 -0.00417 0.00818 5 R5 -0.08871 0.11894 -0.00272 0.00989 6 R6 -0.00016 -0.00175 0.00042 0.01261 7 R7 0.06166 -0.16455 0.00000 0.01601 8 R8 -0.00015 -0.00090 0.00006 0.01928 9 R9 0.04969 -0.02166 -0.00036 0.02166 10 R10 -0.00017 -0.00283 -0.00085 0.02527 11 R11 -0.43349 0.60116 0.00030 0.02780 12 R12 0.00539 -0.01526 0.00069 0.03275 13 R13 -0.00027 0.00041 0.00004 0.03509 14 R14 -0.00031 0.00234 0.00000 0.03719 15 R15 -0.00030 0.00235 -0.00029 0.04054 16 R16 -0.00030 0.00346 0.00152 0.04241 17 R17 0.00538 -0.01501 -0.00125 0.04828 18 R18 0.01976 -0.01182 -0.00147 0.04993 19 R19 0.00009 0.00069 0.00149 0.05257 20 R20 0.10479 -0.13993 -0.00091 0.06481 21 R21 -0.00010 -0.00592 -0.00172 0.06926 22 R22 -0.01552 -0.01208 -0.00039 0.07281 23 R23 -0.00013 -0.01306 -0.00076 0.07584 24 R24 0.00185 -0.00957 0.00110 0.07929 25 R25 0.00026 0.00154 0.00143 0.08529 26 A1 -0.00629 0.02348 -0.00147 0.08765 27 A2 -0.02076 -0.01971 -0.00211 0.08846 28 A3 0.00857 -0.02731 -0.00127 0.09202 29 A4 0.02778 0.01843 -0.00150 0.10533 30 A5 -0.01553 -0.02598 -0.00115 0.10667 31 A6 0.00177 -0.03781 -0.00034 0.12118 32 A7 0.03504 0.01793 -0.00062 0.13744 33 A8 -0.01979 0.00319 0.00200 0.14578 34 A9 -0.01507 -0.02093 -0.00049 0.15003 35 A10 -0.03801 -0.00214 -0.00034 0.15762 36 A11 0.01613 -0.02623 -0.00025 0.16203 37 A12 0.02149 0.02251 -0.00004 0.20196 38 A13 0.00717 0.03624 -0.00542 0.23602 39 A14 0.02103 0.02496 -0.00218 0.25026 40 A15 -0.01936 -0.03647 0.00647 0.25525 41 A16 -0.02530 -0.01016 -0.00914 0.26472 42 A17 -0.00652 -0.03077 0.00767 0.29281 43 A18 0.02128 -0.03339 0.00223 0.31320 44 A19 0.03010 0.02960 -0.00535 0.32508 45 A20 -0.01606 -0.00854 -0.00573 0.35228 46 A21 -0.00161 -0.01216 -0.00579 0.36896 47 A22 -0.00951 -0.00101 -0.00087 0.37139 48 A23 -0.00815 -0.01404 -0.00034 0.37213 49 A24 0.00416 0.00428 0.00020 0.37231 50 A25 -0.03392 -0.00747 -0.00108 0.37240 51 A26 0.01422 0.01296 0.00017 0.37251 52 A27 0.00594 -0.00376 -0.00147 0.37258 53 A28 0.00559 0.00788 -0.00165 0.37450 54 A29 0.01420 -0.00467 0.00367 0.37496 55 A30 -0.00425 -0.00490 -0.00688 0.37932 56 A31 0.00706 -0.00344 0.01349 0.38223 57 A32 -0.00446 -0.00089 0.00068 0.39004 58 A33 -0.00248 0.00383 -0.00301 0.44554 59 A34 0.05144 -0.03859 -0.00768 0.45305 60 A35 0.03363 -0.02475 -0.01148 0.54381 61 A36 -0.05599 -0.03358 0.00307 0.59871 62 A37 -0.03620 0.01383 -0.05132 0.96351 63 A38 0.01254 0.00076 0.00967 1.04304 64 A39 0.01776 0.01826 0.000001000.00000 65 A40 0.01854 -0.02727 0.000001000.00000 66 A41 -0.04048 -0.03030 0.000001000.00000 67 A42 0.03985 -0.06570 0.000001000.00000 68 A43 0.01197 0.02230 0.000001000.00000 69 A44 -0.02670 0.03479 0.000001000.00000 70 A45 -0.00206 0.02845 0.000001000.00000 71 A46 -0.01256 -0.01223 0.000001000.00000 72 A47 0.00568 0.01649 0.000001000.00000 73 A48 0.00608 -0.00583 0.000001000.00000 74 A49 0.01576 -0.02376 0.000001000.00000 75 D1 0.07761 -0.08778 0.000001000.00000 76 D2 0.07775 -0.08813 0.000001000.00000 77 D3 0.08496 0.02017 0.000001000.00000 78 D4 0.08510 0.01982 0.000001000.00000 79 D5 0.09086 -0.04141 0.000001000.00000 80 D6 0.09100 -0.04176 0.000001000.00000 81 D7 -0.00162 0.08689 0.000001000.00000 82 D8 0.00418 0.07251 0.000001000.00000 83 D9 -0.00195 0.07328 0.000001000.00000 84 D10 -0.00221 -0.01097 0.000001000.00000 85 D11 0.00358 -0.02535 0.000001000.00000 86 D12 -0.00254 -0.02458 0.000001000.00000 87 D13 -0.00198 0.04155 0.000001000.00000 88 D14 0.00382 0.02716 0.000001000.00000 89 D15 -0.00230 0.02793 0.000001000.00000 90 D16 -0.12290 0.01355 0.000001000.00000 91 D17 -0.10836 0.01657 0.000001000.00000 92 D18 -0.11604 0.00937 0.000001000.00000 93 D19 -0.11692 -0.00600 0.000001000.00000 94 D20 -0.10238 -0.00298 0.000001000.00000 95 D21 -0.11006 -0.01018 0.000001000.00000 96 D22 -0.14256 -0.01229 0.000001000.00000 97 D23 -0.12802 -0.00927 0.000001000.00000 98 D24 -0.13570 -0.01647 0.000001000.00000 99 D25 -0.09614 -0.00851 0.000001000.00000 100 D26 -0.09617 -0.04034 0.000001000.00000 101 D27 -0.09585 -0.01030 0.000001000.00000 102 D28 -0.09589 -0.04212 0.000001000.00000 103 D29 0.07952 0.09832 0.000001000.00000 104 D30 0.08104 -0.00482 0.000001000.00000 105 D31 0.06312 0.05170 0.000001000.00000 106 D32 0.08021 0.13586 0.000001000.00000 107 D33 0.08173 0.03272 0.000001000.00000 108 D34 0.06381 0.08924 0.000001000.00000 109 D35 0.00726 -0.08310 0.000001000.00000 110 D36 0.00514 -0.06872 0.000001000.00000 111 D37 0.00056 -0.07536 0.000001000.00000 112 D38 0.01914 0.02546 0.000001000.00000 113 D39 0.01702 0.03985 0.000001000.00000 114 D40 0.01244 0.03320 0.000001000.00000 115 D41 0.03115 -0.03510 0.000001000.00000 116 D42 0.02903 -0.02072 0.000001000.00000 117 D43 0.02446 -0.02736 0.000001000.00000 118 D44 -0.11033 -0.00445 0.000001000.00000 119 D45 -0.11152 -0.00239 0.000001000.00000 120 D46 -0.11474 -0.00639 0.000001000.00000 121 D47 -0.10988 0.01609 0.000001000.00000 122 D48 -0.11107 0.01816 0.000001000.00000 123 D49 -0.11430 0.01416 0.000001000.00000 124 D50 -0.13172 -0.01483 0.000001000.00000 125 D51 -0.13291 -0.01276 0.000001000.00000 126 D52 -0.13613 -0.01676 0.000001000.00000 127 D53 -0.01719 0.00070 0.000001000.00000 128 D54 -0.01824 0.01793 0.000001000.00000 129 D55 -0.01210 0.01383 0.000001000.00000 130 D56 -0.01096 -0.00888 0.000001000.00000 131 D57 -0.01201 0.00835 0.000001000.00000 132 D58 -0.00587 0.00426 0.000001000.00000 133 D59 -0.00586 -0.00534 0.000001000.00000 134 D60 -0.00691 0.01189 0.000001000.00000 135 D61 -0.00077 0.00779 0.000001000.00000 136 D62 -0.09508 -0.01483 0.000001000.00000 137 D63 -0.04741 -0.05324 0.000001000.00000 138 D64 -0.06259 0.04899 0.000001000.00000 139 D65 -0.10254 0.01598 0.000001000.00000 140 D66 -0.05487 -0.02243 0.000001000.00000 141 D67 -0.07005 0.07980 0.000001000.00000 142 D68 0.11159 0.06387 0.000001000.00000 143 D69 0.11745 0.03941 0.000001000.00000 144 D70 0.05832 0.01012 0.000001000.00000 145 D71 0.02612 -0.02631 0.000001000.00000 146 D72 0.00524 0.10036 0.000001000.00000 147 D73 -0.00005 0.05799 0.000001000.00000 148 D74 -0.03225 0.02156 0.000001000.00000 149 D75 -0.05313 0.14822 0.000001000.00000 150 D76 0.01808 -0.04657 0.000001000.00000 151 D77 -0.01412 -0.08300 0.000001000.00000 152 D78 -0.03500 0.04367 0.000001000.00000 153 D79 0.11000 -0.01689 0.000001000.00000 154 D80 0.12685 0.01652 0.000001000.00000 155 D81 0.10223 0.01793 0.000001000.00000 156 D82 0.11907 0.05134 0.000001000.00000 157 D83 0.13332 -0.10145 0.000001000.00000 158 D84 0.15016 -0.06804 0.000001000.00000 159 D85 -0.13399 -0.04868 0.000001000.00000 160 D86 -0.14726 -0.07429 0.000001000.00000 RFO step: Lambda0=1.526017062D-06 Lambda=-7.64324729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09072003 RMS(Int)= 0.00325630 Iteration 2 RMS(Cart)= 0.00416406 RMS(Int)= 0.00093049 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00093048 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62273 0.00161 0.00000 0.00515 0.00576 2.62849 R2 2.81884 -0.00175 0.00000 -0.00419 -0.00443 2.81441 R3 2.08187 0.00006 0.00000 0.00068 0.00068 2.08255 R4 4.27953 0.00188 0.00000 -0.06926 -0.06935 4.21018 R5 2.65441 -0.00544 0.00000 -0.01075 -0.00976 2.64464 R6 2.07967 -0.00056 0.00000 -0.00091 -0.00091 2.07876 R7 2.63353 0.00552 0.00000 0.00291 0.00324 2.63677 R8 2.07647 0.00021 0.00000 0.00018 0.00018 2.07665 R9 2.83365 -0.00426 0.00000 -0.00918 -0.00927 2.82438 R10 2.08212 0.00002 0.00000 0.00071 0.00071 2.08283 R11 3.94842 0.00161 0.00000 0.05584 0.05558 4.00401 R12 2.86979 0.00072 0.00000 0.00369 0.00326 2.87305 R13 2.11901 0.00043 0.00000 0.00153 0.00153 2.12054 R14 2.13087 -0.00098 0.00000 -0.00040 -0.00040 2.13047 R15 2.12755 -0.00113 0.00000 -0.00154 -0.00154 2.12601 R16 2.12731 -0.00092 0.00000 0.00059 0.00059 2.12790 R17 2.78698 0.00324 0.00000 0.01369 0.01397 2.80096 R18 2.68539 -0.00705 0.00000 -0.01239 -0.01247 2.67292 R19 2.34518 -0.04580 0.00000 -0.02703 -0.02703 2.31815 R20 2.66486 0.00055 0.00000 0.00006 -0.00023 2.66463 R21 2.05661 0.00164 0.00000 0.00432 0.00432 2.06093 R22 2.79920 0.01557 0.00000 0.01649 0.01635 2.81556 R23 2.06878 0.00214 0.00000 -0.00064 -0.00064 2.06814 R24 2.64446 0.01067 0.00000 0.01230 0.01196 2.65643 R25 2.28696 0.02525 0.00000 0.01547 0.01547 2.30243 A1 2.12361 -0.00007 0.00000 -0.00608 -0.00738 2.11623 A2 2.10742 0.00020 0.00000 -0.00918 -0.00953 2.09788 A3 1.54742 -0.00066 0.00000 0.04088 0.04040 1.58783 A4 2.02588 -0.00044 0.00000 0.00069 0.00039 2.02628 A5 1.67814 0.00163 0.00000 0.01234 0.01146 1.68960 A6 1.70486 0.00039 0.00000 0.00496 0.00627 1.71114 A7 2.06976 0.00043 0.00000 0.00063 0.00001 2.06977 A8 2.10281 0.00031 0.00000 -0.00002 0.00027 2.10308 A9 2.10075 -0.00073 0.00000 -0.00164 -0.00142 2.09933 A10 2.05687 -0.00036 0.00000 -0.00168 -0.00250 2.05437 A11 2.10114 -0.00052 0.00000 0.00094 0.00121 2.10235 A12 2.10919 0.00097 0.00000 0.00248 0.00289 2.11208 A13 2.03734 -0.00027 0.00000 0.01991 0.01947 2.05681 A14 2.10196 0.00074 0.00000 0.00722 0.00716 2.10912 A15 1.66046 -0.00093 0.00000 -0.01740 -0.01828 1.64218 A16 2.02949 -0.00047 0.00000 -0.00656 -0.00686 2.02263 A17 1.77955 0.00184 0.00000 -0.00226 -0.00286 1.77669 A18 1.72337 -0.00084 0.00000 -0.02058 -0.01932 1.70404 A19 1.96092 0.00028 0.00000 0.01427 0.01180 1.97272 A20 1.94615 -0.00054 0.00000 -0.01102 -0.01020 1.93595 A21 1.86893 -0.00088 0.00000 -0.00547 -0.00486 1.86408 A22 1.91740 0.00052 0.00000 0.00384 0.00426 1.92166 A23 1.90562 0.00017 0.00000 -0.00337 -0.00225 1.90338 A24 1.86111 0.00044 0.00000 0.00088 0.00046 1.86156 A25 1.97013 -0.00015 0.00000 0.00691 0.00487 1.97500 A26 1.90993 0.00076 0.00000 0.00803 0.00854 1.91847 A27 1.90370 -0.00043 0.00000 -0.01087 -0.01020 1.89350 A28 1.91405 -0.00042 0.00000 0.00386 0.00392 1.91797 A29 1.90826 0.00084 0.00000 -0.00050 0.00057 1.90883 A30 1.85413 -0.00063 0.00000 -0.00848 -0.00876 1.84537 A31 1.87446 0.00984 0.00000 0.02056 0.02063 1.89509 A32 2.36069 -0.00070 0.00000 -0.00373 -0.00378 2.35691 A33 2.04787 -0.00913 0.00000 -0.01680 -0.01681 2.03106 A34 1.70139 0.00206 0.00000 0.04339 0.04537 1.74676 A35 1.80570 -0.00031 0.00000 0.03145 0.02801 1.83371 A36 1.51986 0.00028 0.00000 0.01005 0.01155 1.53141 A37 1.89229 -0.00243 0.00000 -0.01441 -0.01500 1.87730 A38 2.12686 0.00100 0.00000 -0.01321 -0.01491 2.11195 A39 2.21301 0.00085 0.00000 -0.00059 -0.00212 2.21090 A40 1.92366 -0.00051 0.00000 -0.00766 -0.01139 1.91227 A41 1.82576 0.00144 0.00000 -0.04907 -0.04755 1.77821 A42 1.59876 -0.00111 0.00000 -0.01899 -0.01671 1.58206 A43 1.85272 -0.00168 0.00000 0.00693 0.00696 1.85968 A44 2.16785 0.00050 0.00000 0.01148 0.01048 2.17833 A45 2.04609 0.00159 0.00000 0.03261 0.03080 2.07690 A46 1.90222 -0.00074 0.00000 0.00180 0.00122 1.90344 A47 2.34785 0.00144 0.00000 0.00198 0.00218 2.35004 A48 2.03160 -0.00064 0.00000 -0.00259 -0.00247 2.02913 A49 1.89615 -0.00498 0.00000 -0.00834 -0.00915 1.88700 D1 0.52150 0.00060 0.00000 0.02840 0.02819 0.54969 D2 -2.77004 0.00054 0.00000 0.02045 0.01974 -2.75031 D3 -2.87396 -0.00096 0.00000 -0.04074 -0.04013 -2.91409 D4 0.11768 -0.00102 0.00000 -0.04869 -0.04859 0.06909 D5 -1.16102 -0.00090 0.00000 -0.01110 -0.00964 -1.17066 D6 1.83062 -0.00096 0.00000 -0.01905 -0.01809 1.81253 D7 -0.25972 -0.00154 0.00000 -0.10462 -0.10477 -0.36450 D8 -2.39648 -0.00145 0.00000 -0.12013 -0.11954 -2.51602 D9 1.86516 -0.00087 0.00000 -0.10836 -0.10806 1.75710 D10 3.12455 -0.00013 0.00000 -0.03721 -0.03779 3.08676 D11 0.98779 -0.00003 0.00000 -0.05272 -0.05256 0.93524 D12 -1.03375 0.00054 0.00000 -0.04096 -0.04108 -1.07483 D13 1.34995 -0.00132 0.00000 -0.04941 -0.05102 1.29893 D14 -0.78681 -0.00123 0.00000 -0.06493 -0.06578 -0.85260 D15 -2.80836 -0.00065 0.00000 -0.05316 -0.05430 -2.86266 D16 -3.10112 -0.00145 0.00000 -0.10503 -0.10499 3.07707 D17 1.24392 0.00055 0.00000 -0.11048 -0.11151 1.13241 D18 -0.97600 -0.00037 0.00000 -0.11620 -0.11644 -1.09243 D19 1.05767 -0.00137 0.00000 -0.10398 -0.10361 0.95406 D20 -0.88047 0.00064 0.00000 -0.10942 -0.11014 -0.99061 D21 -3.10039 -0.00028 0.00000 -0.11514 -0.11506 3.06773 D22 -0.99182 -0.00133 0.00000 -0.10820 -0.10773 -1.09956 D23 -2.92996 0.00068 0.00000 -0.11364 -0.11426 -3.04422 D24 1.13331 -0.00024 0.00000 -0.11936 -0.11919 1.01412 D25 -0.06133 0.00020 0.00000 0.02258 0.02256 -0.03877 D26 2.89079 0.00081 0.00000 0.03306 0.03249 2.92328 D27 -3.05316 0.00017 0.00000 0.03038 0.03085 -3.02231 D28 -0.10103 0.00078 0.00000 0.04086 0.04078 -0.06026 D29 -0.62468 -0.00050 0.00000 0.00199 0.00204 -0.62263 D30 3.03075 -0.00037 0.00000 -0.03894 -0.03969 2.99106 D31 1.22809 0.00103 0.00000 -0.00540 -0.00698 1.22112 D32 2.70730 -0.00094 0.00000 -0.00836 -0.00775 2.69955 D33 0.07955 -0.00081 0.00000 -0.04929 -0.04948 0.03006 D34 -1.72311 0.00059 0.00000 -0.01576 -0.01677 -1.73988 D35 0.84101 -0.00052 0.00000 -0.08125 -0.08129 0.75971 D36 3.00235 -0.00004 0.00000 -0.07386 -0.07464 2.92771 D37 -1.25115 -0.00032 0.00000 -0.08196 -0.08231 -1.33346 D38 -2.79289 -0.00029 0.00000 -0.03834 -0.03791 -2.83080 D39 -0.63155 0.00020 0.00000 -0.03095 -0.03125 -0.66280 D40 1.39814 -0.00009 0.00000 -0.03905 -0.03893 1.35922 D41 -0.94051 -0.00039 0.00000 -0.06616 -0.06452 -1.00503 D42 1.22083 0.00010 0.00000 -0.05877 -0.05786 1.16297 D43 -3.03267 -0.00019 0.00000 -0.06687 -0.06553 -3.09820 D44 -0.81277 -0.00028 0.00000 -0.12280 -0.12170 -0.93447 D45 -2.79766 0.00114 0.00000 -0.10203 -0.10146 -2.89912 D46 1.41366 -0.00043 0.00000 -0.12170 -0.12144 1.29222 D47 1.25947 -0.00043 0.00000 -0.10754 -0.10722 1.15225 D48 -0.72542 0.00099 0.00000 -0.08677 -0.08698 -0.81240 D49 -2.79729 -0.00058 0.00000 -0.10644 -0.10696 -2.90425 D50 -2.94026 -0.00066 0.00000 -0.12197 -0.12148 -3.06173 D51 1.35803 0.00076 0.00000 -0.10120 -0.10124 1.25680 D52 -0.71383 -0.00081 0.00000 -0.12088 -0.12122 -0.83505 D53 -0.38584 0.00098 0.00000 0.12505 0.12527 -0.26057 D54 1.74861 0.00155 0.00000 0.14294 0.14262 1.89123 D55 -2.50815 0.00103 0.00000 0.13464 0.13462 -2.37353 D56 -2.56310 0.00109 0.00000 0.12617 0.12673 -2.43637 D57 -0.42864 0.00166 0.00000 0.14406 0.14407 -0.28457 D58 1.59778 0.00114 0.00000 0.13576 0.13608 1.73386 D59 1.68487 0.00017 0.00000 0.12487 0.12505 1.80992 D60 -2.46386 0.00074 0.00000 0.14276 0.14240 -2.32147 D61 -0.43744 0.00022 0.00000 0.13446 0.13440 -0.30304 D62 -1.84816 0.00071 0.00000 -0.03215 -0.02941 -1.87756 D63 0.01809 0.00059 0.00000 0.01524 0.01478 0.03287 D64 2.84306 -0.00106 0.00000 -0.06925 -0.06848 2.77459 D65 1.31444 0.00030 0.00000 -0.03381 -0.03172 1.28272 D66 -3.10250 0.00019 0.00000 0.01358 0.01246 -3.09004 D67 -0.27753 -0.00146 0.00000 -0.07091 -0.07079 -0.34832 D68 0.05372 -0.00050 0.00000 -0.04651 -0.04563 0.00809 D69 -3.10452 -0.00012 0.00000 -0.04512 -0.04373 3.13494 D70 -0.25195 0.00054 0.00000 0.13263 0.13296 -0.11899 D71 1.71566 0.00111 0.00000 0.07554 0.07629 1.79195 D72 -2.11321 0.00216 0.00000 0.15770 0.15869 -1.95451 D73 -2.04542 -0.00082 0.00000 0.07700 0.07671 -1.96871 D74 -0.07781 -0.00026 0.00000 0.01991 0.02004 -0.05777 D75 2.37651 0.00079 0.00000 0.10207 0.10244 2.47895 D76 1.43273 0.00094 0.00000 0.16994 0.16923 1.60196 D77 -2.88284 0.00150 0.00000 0.11285 0.11256 -2.77028 D78 -0.42853 0.00255 0.00000 0.19501 0.19497 -0.23356 D79 2.14734 -0.00066 0.00000 -0.07654 -0.07900 2.06834 D80 -0.93089 -0.00182 0.00000 -0.10138 -0.10328 -1.03417 D81 0.11280 0.00000 0.00000 -0.04863 -0.04821 0.06459 D82 -2.96543 -0.00117 0.00000 -0.07347 -0.07249 -3.03792 D83 -2.39763 -0.00059 0.00000 -0.11523 -0.11626 -2.51389 D84 0.80732 -0.00176 0.00000 -0.14007 -0.14054 0.66679 D85 -0.10302 0.00059 0.00000 0.06005 0.05879 -0.04422 D86 2.98815 0.00161 0.00000 0.07997 0.07821 3.06636 Item Value Threshold Converged? Maximum Force 0.045804 0.000450 NO RMS Force 0.004725 0.000300 NO Maximum Displacement 0.432249 0.001800 NO RMS Displacement 0.090634 0.001200 NO Predicted change in Energy=-5.964321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.353557 -0.811330 0.933329 2 6 0 -3.082824 -0.869118 0.370659 3 6 0 -2.418209 0.330756 0.092904 4 6 0 -3.094324 1.522732 0.355530 5 6 0 -4.569714 1.555226 0.118910 6 6 0 -5.281762 0.313586 0.631536 7 1 0 -2.552553 -1.829248 0.286773 8 1 0 -4.812996 -1.717991 1.359201 9 1 0 -2.575155 2.492862 0.291293 10 1 0 -5.027506 2.475723 0.568702 11 1 0 -4.719409 1.631506 -0.995898 12 1 0 -5.885185 0.568545 1.546184 13 1 0 -6.026306 -0.034476 -0.138182 14 1 0 -1.347866 0.329937 -0.156048 15 6 0 -4.775357 0.268331 3.574008 16 6 0 -3.521296 0.031973 2.820091 17 6 0 -2.998040 1.290698 2.459412 18 6 0 -3.981198 2.308488 2.925660 19 8 0 -5.016789 1.661202 3.621809 20 1 0 -2.961678 -0.896691 2.937610 21 1 0 -1.933807 1.545810 2.451254 22 8 0 -4.085831 3.516317 2.804497 23 8 0 -5.591743 -0.446151 4.146587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390935 0.000000 3 C 2.399219 1.399485 0.000000 4 C 2.714290 2.391926 1.395318 0.000000 5 C 2.512089 2.855111 2.475677 1.494596 0.000000 6 C 1.489322 2.510413 2.913821 2.514577 1.520351 7 H 2.167443 1.100034 2.172845 3.396177 3.943575 8 H 1.102037 2.165940 3.396451 3.803088 3.508769 9 H 3.806916 3.401020 2.176853 1.102186 2.210688 10 H 3.375186 3.874141 3.411114 2.165831 1.122141 11 H 3.134201 3.286184 2.858839 2.116385 1.127396 12 H 2.150704 3.361839 3.766761 3.180729 2.177411 13 H 2.133008 3.101552 3.633890 3.356362 2.171384 14 H 3.394615 2.173760 1.098914 2.175911 3.457924 15 C 2.883881 3.797355 4.204537 3.841614 3.692708 16 C 2.227934 2.646496 2.956962 2.911826 3.273509 17 C 2.929996 3.005808 2.618789 2.118828 2.831623 18 C 3.720390 4.175199 3.791948 2.830111 2.965064 19 O 3.712306 4.551122 4.579943 3.792575 3.532904 20 H 2.441671 2.569957 3.145527 3.540953 4.067278 21 H 3.703431 3.388362 2.696816 2.395703 3.519648 22 O 4.722444 5.114844 4.503499 3.309820 3.360417 23 O 3.462872 4.553153 5.206462 4.948304 4.612184 6 7 8 9 10 6 C 0.000000 7 H 3.487002 0.000000 8 H 2.208290 2.504413 0.000000 9 H 3.491523 4.322172 4.886680 0.000000 10 H 2.177942 4.973696 4.272955 2.468051 0.000000 11 H 2.168339 4.279875 4.095654 2.645112 1.804327 12 H 1.125036 4.294411 2.532350 4.029150 2.308336 13 H 1.126036 3.933033 2.559003 4.299108 2.792559 14 H 4.011994 2.511860 4.300827 2.526776 4.320812 15 C 2.986074 4.488497 2.975275 4.534936 3.737382 16 C 2.822821 3.289423 2.620126 3.653215 3.648196 17 C 3.084034 3.827908 3.681948 2.514910 3.016257 18 C 3.306676 5.111322 4.399797 2.991796 2.584179 19 O 3.290595 5.420163 4.071839 4.212549 3.159908 20 H 3.487914 2.839715 2.567740 4.317576 4.610049 21 H 4.004816 4.056950 4.487172 2.444108 3.738946 22 O 4.050864 6.104502 5.478652 3.105769 2.639767 23 O 3.609553 5.103704 3.161256 5.709719 4.653705 11 12 13 14 15 11 H 0.000000 12 H 2.991839 0.000000 13 H 2.284547 1.794614 0.000000 14 H 3.710355 4.851989 4.692645 0.000000 15 C 4.769215 2.331076 3.928985 5.066044 0.000000 16 C 4.307639 2.738379 3.876966 3.697294 1.482202 17 C 3.875362 3.113053 4.204043 3.238328 2.333755 18 C 4.047453 2.924983 4.365670 4.510657 2.283262 19 O 4.627367 2.501245 4.246408 5.431893 1.414449 20 H 4.995386 3.553854 4.426721 3.698611 2.247601 21 H 4.432807 4.169843 5.094215 2.935932 3.311636 22 O 4.289165 3.675648 5.003293 5.139485 3.408373 23 O 5.614515 2.806744 4.326380 6.093067 1.226710 16 17 18 19 20 16 C 0.000000 17 C 1.410062 0.000000 18 C 2.324904 1.489928 0.000000 19 O 2.352369 2.358768 1.405720 0.000000 20 H 1.090596 2.239345 3.363442 3.351780 0.000000 21 H 2.224380 1.094413 2.235744 3.299741 2.694230 22 O 3.529816 2.501151 1.218392 2.230724 4.555884 23 O 2.504984 3.548309 3.416512 2.246531 2.929480 21 22 23 21 H 0.000000 22 O 2.939199 0.000000 23 O 4.496950 4.446361 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237570 -1.428323 0.357250 2 6 0 -2.218315 -1.008039 -0.535051 3 6 0 -2.352051 0.362140 -0.786614 4 6 0 -1.518391 1.234724 -0.086244 5 6 0 -1.174201 0.888444 1.326357 6 6 0 -0.828401 -0.580465 1.511285 7 1 0 -2.772045 -1.739993 -1.141435 8 1 0 -0.961909 -2.493675 0.416595 9 1 0 -1.478527 2.305959 -0.342528 10 1 0 -0.336437 1.532410 1.704061 11 1 0 -2.078931 1.135205 1.952132 12 1 0 0.275345 -0.693370 1.697572 13 1 0 -1.335843 -0.969753 2.438063 14 1 0 -2.965675 0.716999 -1.626348 15 6 0 1.564885 -1.053490 -0.210652 16 6 0 0.368804 -0.768029 -1.038193 17 6 0 0.231469 0.633034 -1.118422 18 6 0 1.305961 1.214379 -0.265550 19 8 0 2.108773 0.174176 0.233969 20 1 0 -0.008910 -1.501469 -1.751494 21 1 0 -0.091837 1.179038 -2.010103 22 8 0 1.595739 2.340799 0.097333 23 8 0 2.158192 -2.069675 0.136008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257580 0.8731224 0.6705699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1878782706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998884 -0.034439 -0.001370 0.032295 Ang= -5.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481144408042E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026578 0.001299163 0.002431000 2 6 0.000630284 0.000740740 -0.001799257 3 6 -0.000285605 -0.002974019 0.001654773 4 6 -0.003323383 0.001455868 -0.001882836 5 6 0.001219356 0.000302157 -0.000170639 6 6 -0.000321726 -0.001090793 -0.000674553 7 1 0.000301884 0.000288361 0.000611790 8 1 -0.000453470 0.000135632 -0.000249567 9 1 0.000108739 -0.000139218 0.000117566 10 1 0.000804607 0.000077159 0.001292081 11 1 -0.000210384 0.000523151 0.000633007 12 1 -0.000988531 -0.000112516 -0.001049670 13 1 0.001254318 -0.000356380 -0.000386706 14 1 -0.000069676 -0.000172758 -0.000840364 15 6 -0.007259061 -0.004446243 0.006079519 16 6 -0.000011949 -0.002983417 -0.003239935 17 6 0.003193429 -0.000637076 0.003843392 18 6 -0.001264769 -0.002783425 -0.002031025 19 8 -0.004121047 -0.003776828 0.001838173 20 1 0.000866461 0.000240767 0.001959440 21 1 0.000629885 -0.000225257 -0.002575387 22 8 0.000420018 0.005228009 0.001386149 23 8 0.008854043 0.009406921 -0.006946950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009406921 RMS 0.002720596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014613944 RMS 0.001395566 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10261 -0.01931 0.00254 0.00761 0.00935 Eigenvalues --- 0.01247 0.01601 0.01918 0.02165 0.02490 Eigenvalues --- 0.02808 0.03269 0.03469 0.03594 0.04013 Eigenvalues --- 0.04278 0.04822 0.04986 0.05210 0.06518 Eigenvalues --- 0.06987 0.07374 0.07597 0.07764 0.08723 Eigenvalues --- 0.08880 0.08917 0.09363 0.10320 0.10595 Eigenvalues --- 0.12017 0.13719 0.14578 0.14957 0.15771 Eigenvalues --- 0.16196 0.20338 0.23659 0.25057 0.25606 Eigenvalues --- 0.26634 0.29409 0.31449 0.32652 0.35309 Eigenvalues --- 0.36953 0.37134 0.37214 0.37231 0.37240 Eigenvalues --- 0.37251 0.37258 0.37448 0.37509 0.37968 Eigenvalues --- 0.38670 0.39065 0.44697 0.45466 0.54544 Eigenvalues --- 0.59899 0.99580 1.043231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60161 0.57264 -0.16160 0.14534 -0.14002 D32 R1 R5 D83 D29 1 0.13615 -0.13310 0.11856 -0.10287 0.09896 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14476 -0.13310 -0.00033 -0.10261 2 R2 -0.04784 -0.03670 0.00319 -0.01931 3 R3 -0.00098 -0.00319 0.00264 0.00254 4 R4 -0.40560 0.57264 -0.00195 0.00761 5 R5 -0.08705 0.11856 -0.00038 0.00935 6 R6 -0.00092 -0.00182 0.00033 0.01247 7 R7 0.06077 -0.16160 0.00004 0.01601 8 R8 -0.00089 -0.00077 -0.00008 0.01918 9 R9 0.05193 -0.02477 -0.00015 0.02165 10 R10 -0.00099 -0.00287 -0.00017 0.02490 11 R11 -0.43917 0.60161 0.00016 0.02808 12 R12 0.00702 -0.01559 0.00031 0.03269 13 R13 -0.00160 0.00034 -0.00005 0.03469 14 R14 -0.00176 0.00208 -0.00005 0.03594 15 R15 -0.00169 0.00231 -0.00021 0.04013 16 R16 -0.00172 0.00331 0.00035 0.04278 17 R17 0.00727 -0.01614 -0.00026 0.04822 18 R18 0.02035 -0.01319 -0.00021 0.04986 19 R19 0.00097 -0.00099 0.00047 0.05210 20 R20 0.10533 -0.14002 -0.00012 0.06518 21 R21 -0.00063 -0.00588 -0.00019 0.06987 22 R22 -0.01466 -0.01018 0.00008 0.07374 23 R23 -0.00075 -0.01295 -0.00014 0.07597 24 R24 0.00215 -0.00817 -0.00002 0.07764 25 R25 0.00123 0.00209 0.00011 0.08723 26 A1 -0.00712 0.02593 -0.00009 0.08880 27 A2 -0.02332 -0.01580 -0.00057 0.08917 28 A3 0.01215 -0.03079 -0.00007 0.09363 29 A4 0.02904 0.01864 -0.00101 0.10320 30 A5 -0.01528 -0.02437 -0.00051 0.10595 31 A6 0.00578 -0.03748 -0.00021 0.12017 32 A7 0.03647 0.01529 -0.00002 0.13719 33 A8 -0.02025 0.00428 0.00061 0.14578 34 A9 -0.01592 -0.01953 -0.00009 0.14957 35 A10 -0.04073 0.00036 -0.00014 0.15771 36 A11 0.01789 -0.02766 0.00000 0.16196 37 A12 0.02265 0.02180 0.00018 0.20338 38 A13 0.00480 0.03461 -0.00104 0.23659 39 A14 0.02107 0.02201 -0.00054 0.25057 40 A15 -0.01781 -0.03369 0.00151 0.25606 41 A16 -0.02675 -0.01062 -0.00219 0.26634 42 A17 -0.00414 -0.03240 0.00160 0.29409 43 A18 0.02557 -0.03330 0.00103 0.31449 44 A19 0.03296 0.02608 -0.00107 0.32652 45 A20 -0.01592 -0.00826 -0.00169 0.35309 46 A21 -0.00377 -0.01119 -0.00094 0.36953 47 A22 -0.01166 0.00070 -0.00041 0.37134 48 A23 -0.00810 -0.01337 -0.00007 0.37214 49 A24 0.00538 0.00426 0.00001 0.37231 50 A25 -0.03754 -0.00426 -0.00048 0.37240 51 A26 0.01348 0.01308 -0.00007 0.37251 52 A27 0.00865 -0.00538 -0.00040 0.37258 53 A28 0.00779 0.00702 -0.00039 0.37448 54 A29 0.01368 -0.00612 0.00083 0.37509 55 A30 -0.00370 -0.00468 -0.00091 0.37968 56 A31 0.01064 -0.00399 0.00397 0.38670 57 A32 -0.00845 0.00000 0.00018 0.39065 58 A33 -0.00209 0.00359 -0.00013 0.44697 59 A34 0.05951 -0.04364 -0.00191 0.45466 60 A35 0.03018 -0.02238 -0.00298 0.54544 61 A36 -0.05284 -0.03169 0.00054 0.59899 62 A37 -0.03874 0.01785 -0.01545 0.99580 63 A38 0.01131 0.00400 0.00095 1.04323 64 A39 0.01679 0.01985 0.000001000.00000 65 A40 0.01420 -0.02870 0.000001000.00000 66 A41 -0.04085 -0.02491 0.000001000.00000 67 A42 0.04856 -0.06784 0.000001000.00000 68 A43 0.01560 0.01799 0.000001000.00000 69 A44 -0.03025 0.03404 0.000001000.00000 70 A45 -0.00315 0.02364 0.000001000.00000 71 A46 -0.01090 -0.00946 0.000001000.00000 72 A47 0.00274 0.01555 0.000001000.00000 73 A48 0.00766 -0.00702 0.000001000.00000 74 A49 0.01725 -0.02297 0.000001000.00000 75 D1 0.08742 -0.08703 0.000001000.00000 76 D2 0.08822 -0.08851 0.000001000.00000 77 D3 0.08749 0.02151 0.000001000.00000 78 D4 0.08829 0.02002 0.000001000.00000 79 D5 0.09865 -0.04225 0.000001000.00000 80 D6 0.09946 -0.04373 0.000001000.00000 81 D7 -0.00552 0.08882 0.000001000.00000 82 D8 0.00105 0.07293 0.000001000.00000 83 D9 -0.00662 0.07445 0.000001000.00000 84 D10 0.00330 -0.00935 0.000001000.00000 85 D11 0.00988 -0.02524 0.000001000.00000 86 D12 0.00220 -0.02371 0.000001000.00000 87 D13 -0.00189 0.04184 0.000001000.00000 88 D14 0.00469 0.02596 0.000001000.00000 89 D15 -0.00299 0.02748 0.000001000.00000 90 D16 -0.11382 0.01151 0.000001000.00000 91 D17 -0.10240 0.01458 0.000001000.00000 92 D18 -0.10839 0.00709 0.000001000.00000 93 D19 -0.10702 -0.00779 0.000001000.00000 94 D20 -0.09560 -0.00472 0.000001000.00000 95 D21 -0.10159 -0.01222 0.000001000.00000 96 D22 -0.13478 -0.01378 0.000001000.00000 97 D23 -0.12336 -0.01071 0.000001000.00000 98 D24 -0.12935 -0.01821 0.000001000.00000 99 D25 -0.09882 -0.00913 0.000001000.00000 100 D26 -0.09780 -0.04077 0.000001000.00000 101 D27 -0.09920 -0.00987 0.000001000.00000 102 D28 -0.09818 -0.04151 0.000001000.00000 103 D29 0.07538 0.09896 0.000001000.00000 104 D30 0.08469 -0.00593 0.000001000.00000 105 D31 0.06154 0.05014 0.000001000.00000 106 D32 0.07492 0.13615 0.000001000.00000 107 D33 0.08423 0.03126 0.000001000.00000 108 D34 0.06108 0.08734 0.000001000.00000 109 D35 0.01405 -0.08317 0.000001000.00000 110 D36 0.01109 -0.06904 0.000001000.00000 111 D37 0.00705 -0.07466 0.000001000.00000 112 D38 0.01758 0.02460 0.000001000.00000 113 D39 0.01462 0.03872 0.000001000.00000 114 D40 0.01057 0.03311 0.000001000.00000 115 D41 0.03586 -0.03579 0.000001000.00000 116 D42 0.03290 -0.02166 0.000001000.00000 117 D43 0.02885 -0.02728 0.000001000.00000 118 D44 -0.10142 -0.00612 0.000001000.00000 119 D45 -0.10502 -0.00383 0.000001000.00000 120 D46 -0.10841 -0.00796 0.000001000.00000 121 D47 -0.10226 0.01396 0.000001000.00000 122 D48 -0.10586 0.01625 0.000001000.00000 123 D49 -0.10924 0.01212 0.000001000.00000 124 D50 -0.12365 -0.01623 0.000001000.00000 125 D51 -0.12725 -0.01394 0.000001000.00000 126 D52 -0.13063 -0.01807 0.000001000.00000 127 D53 -0.01932 -0.00183 0.000001000.00000 128 D54 -0.02275 0.01740 0.000001000.00000 129 D55 -0.01501 0.01224 0.000001000.00000 130 D56 -0.01378 -0.01078 0.000001000.00000 131 D57 -0.01720 0.00845 0.000001000.00000 132 D58 -0.00947 0.00328 0.000001000.00000 133 D59 -0.00889 -0.00853 0.000001000.00000 134 D60 -0.01232 0.01070 0.000001000.00000 135 D61 -0.00458 0.00554 0.000001000.00000 136 D62 -0.08723 -0.01326 0.000001000.00000 137 D63 -0.04222 -0.04971 0.000001000.00000 138 D64 -0.06344 0.05022 0.000001000.00000 139 D65 -0.09433 0.01571 0.000001000.00000 140 D66 -0.04932 -0.02074 0.000001000.00000 141 D67 -0.07054 0.07918 0.000001000.00000 142 D68 0.10801 0.06291 0.000001000.00000 143 D69 0.11350 0.04004 0.000001000.00000 144 D70 0.05926 -0.00103 0.000001000.00000 145 D71 0.02610 -0.03364 0.000001000.00000 146 D72 -0.00052 0.09432 0.000001000.00000 147 D73 -0.00484 0.04999 0.000001000.00000 148 D74 -0.03800 0.01738 0.000001000.00000 149 D75 -0.06462 0.14534 0.000001000.00000 150 D76 0.02073 -0.05251 0.000001000.00000 151 D77 -0.01243 -0.08512 0.000001000.00000 152 D78 -0.03905 0.04284 0.000001000.00000 153 D79 0.11050 -0.01505 0.000001000.00000 154 D80 0.12730 0.01710 0.000001000.00000 155 D81 0.10636 0.02065 0.000001000.00000 156 D82 0.12317 0.05280 0.000001000.00000 157 D83 0.14285 -0.10287 0.000001000.00000 158 D84 0.15965 -0.07071 0.000001000.00000 159 D85 -0.13302 -0.05050 0.000001000.00000 160 D86 -0.14638 -0.07542 0.000001000.00000 RFO step: Lambda0=1.042092029D-06 Lambda=-1.98470267D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07845448 RMS(Int)= 0.00260837 Iteration 2 RMS(Cart)= 0.00330146 RMS(Int)= 0.00100235 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00100235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62849 0.00040 0.00000 0.00777 0.00730 2.63579 R2 2.81441 -0.00043 0.00000 0.00574 0.00564 2.82005 R3 2.08255 -0.00002 0.00000 0.00125 0.00125 2.08380 R4 4.21018 -0.00007 0.00000 -0.07696 -0.07692 4.13326 R5 2.64464 -0.00167 0.00000 -0.01147 -0.01219 2.63245 R6 2.07876 -0.00015 0.00000 -0.00110 -0.00110 2.07767 R7 2.63677 0.00168 0.00000 0.01046 0.01025 2.64702 R8 2.07665 0.00012 0.00000 0.00206 0.00206 2.07871 R9 2.82438 -0.00185 0.00000 -0.02694 -0.02642 2.79796 R10 2.08283 -0.00008 0.00000 -0.00205 -0.00205 2.08078 R11 4.00401 0.00048 0.00000 0.07486 0.07492 4.07892 R12 2.87305 0.00027 0.00000 0.00132 0.00185 2.87490 R13 2.12054 0.00025 0.00000 0.00335 0.00335 2.12389 R14 2.13047 -0.00056 0.00000 -0.00600 -0.00600 2.12447 R15 2.12601 -0.00035 0.00000 -0.00199 -0.00199 2.12402 R16 2.12790 -0.00045 0.00000 -0.00515 -0.00515 2.12275 R17 2.80096 0.00051 0.00000 0.01458 0.01466 2.81562 R18 2.67292 -0.00266 0.00000 -0.02110 -0.02102 2.65190 R19 2.31815 -0.01461 0.00000 -0.05508 -0.05508 2.26307 R20 2.66463 0.00017 0.00000 0.00697 0.00716 2.67179 R21 2.06093 0.00045 0.00000 0.00510 0.00510 2.06603 R22 2.81556 0.00334 0.00000 0.02199 0.02189 2.83745 R23 2.06814 0.00058 0.00000 0.00238 0.00238 2.07052 R24 2.65643 0.00250 0.00000 0.02262 0.02259 2.67901 R25 2.30243 0.00501 0.00000 0.01522 0.01522 2.31765 A1 2.11623 -0.00015 0.00000 -0.01313 -0.01267 2.10356 A2 2.09788 0.00021 0.00000 0.02204 0.02133 2.11922 A3 1.58783 -0.00030 0.00000 -0.03710 -0.03699 1.55083 A4 2.02628 -0.00022 0.00000 -0.01964 -0.01991 2.00637 A5 1.68960 0.00068 0.00000 0.07426 0.07270 1.76230 A6 1.71114 0.00013 0.00000 -0.00068 0.00138 1.71252 A7 2.06977 0.00000 0.00000 -0.01051 -0.01111 2.05866 A8 2.10308 0.00016 0.00000 0.00556 0.00577 2.10885 A9 2.09933 -0.00016 0.00000 0.00230 0.00243 2.10176 A10 2.05437 0.00010 0.00000 0.01072 0.01047 2.06485 A11 2.10235 -0.00020 0.00000 -0.00252 -0.00258 2.09977 A12 2.11208 0.00015 0.00000 -0.00543 -0.00534 2.10674 A13 2.05681 -0.00011 0.00000 0.01392 0.01418 2.07099 A14 2.10912 0.00023 0.00000 -0.02362 -0.02422 2.08490 A15 1.64218 -0.00052 0.00000 -0.00127 -0.00128 1.64090 A16 2.02263 -0.00007 0.00000 0.01726 0.01764 2.04028 A17 1.77669 0.00062 0.00000 -0.02945 -0.03117 1.74552 A18 1.70404 -0.00018 0.00000 0.01213 0.01383 1.71787 A19 1.97272 0.00017 0.00000 0.00104 -0.00062 1.97210 A20 1.93595 -0.00030 0.00000 -0.00856 -0.00803 1.92792 A21 1.86408 -0.00029 0.00000 0.00538 0.00580 1.86988 A22 1.92166 0.00017 0.00000 -0.00606 -0.00622 1.91543 A23 1.90338 0.00002 0.00000 0.00757 0.00865 1.91203 A24 1.86156 0.00022 0.00000 0.00140 0.00119 1.86275 A25 1.97500 -0.00002 0.00000 0.01192 0.01026 1.98526 A26 1.91847 0.00019 0.00000 -0.00095 -0.00041 1.91806 A27 1.89350 -0.00016 0.00000 -0.00504 -0.00462 1.88888 A28 1.91797 -0.00022 0.00000 -0.02124 -0.02138 1.89659 A29 1.90883 0.00024 0.00000 0.00531 0.00647 1.91530 A30 1.84537 -0.00003 0.00000 0.01022 0.01000 1.85537 A31 1.89509 0.00268 0.00000 0.02090 0.02089 1.91598 A32 2.35691 0.00000 0.00000 -0.00023 -0.00061 2.35630 A33 2.03106 -0.00268 0.00000 -0.02003 -0.02042 2.01064 A34 1.74676 0.00015 0.00000 -0.10652 -0.10445 1.64231 A35 1.83371 0.00006 0.00000 0.01756 0.01267 1.84638 A36 1.53141 0.00036 0.00000 0.07998 0.08160 1.61302 A37 1.87730 -0.00077 0.00000 -0.00708 -0.00763 1.86967 A38 2.11195 0.00033 0.00000 0.01698 0.01888 2.13083 A39 2.21090 0.00022 0.00000 -0.01172 -0.01284 2.19806 A40 1.91227 -0.00025 0.00000 -0.03190 -0.03429 1.87798 A41 1.77821 0.00013 0.00000 0.05555 0.05621 1.83442 A42 1.58206 -0.00028 0.00000 -0.06982 -0.06769 1.51437 A43 1.85968 -0.00050 0.00000 -0.00480 -0.00441 1.85527 A44 2.17833 0.00021 0.00000 0.03513 0.03331 2.21164 A45 2.07690 0.00060 0.00000 0.00347 0.00351 2.08040 A46 1.90344 -0.00013 0.00000 0.00459 0.00399 1.90744 A47 2.35004 0.00040 0.00000 0.00654 0.00592 2.35595 A48 2.02913 -0.00025 0.00000 -0.00909 -0.00967 2.01946 A49 1.88700 -0.00127 0.00000 -0.01174 -0.01155 1.87545 D1 0.54969 0.00021 0.00000 0.02327 0.02339 0.57308 D2 -2.75031 0.00014 0.00000 0.00457 0.00405 -2.74626 D3 -2.91409 -0.00038 0.00000 -0.01948 -0.01917 -2.93327 D4 0.06909 -0.00045 0.00000 -0.03818 -0.03851 0.03058 D5 -1.17066 -0.00038 0.00000 -0.03968 -0.03785 -1.20850 D6 1.81253 -0.00046 0.00000 -0.05837 -0.05718 1.75535 D7 -0.36450 -0.00073 0.00000 -0.07190 -0.07212 -0.43661 D8 -2.51602 -0.00057 0.00000 -0.05206 -0.05128 -2.56731 D9 1.75710 -0.00055 0.00000 -0.06092 -0.06041 1.69670 D10 3.08676 -0.00024 0.00000 -0.03811 -0.03938 3.04738 D11 0.93524 -0.00008 0.00000 -0.01827 -0.01854 0.91669 D12 -1.07483 -0.00005 0.00000 -0.02713 -0.02767 -1.10249 D13 1.29893 -0.00069 0.00000 -0.07202 -0.07391 1.22502 D14 -0.85260 -0.00053 0.00000 -0.05218 -0.05308 -0.90567 D15 -2.86266 -0.00051 0.00000 -0.06104 -0.06220 -2.92486 D16 3.07707 -0.00048 0.00000 0.08633 0.08729 -3.11882 D17 1.13241 0.00028 0.00000 0.12697 0.12800 1.26041 D18 -1.09243 -0.00007 0.00000 0.11179 0.11019 -0.98224 D19 0.95406 -0.00035 0.00000 0.09825 0.10014 1.05419 D20 -0.99061 0.00041 0.00000 0.13890 0.14084 -0.84977 D21 3.06773 0.00006 0.00000 0.12371 0.12304 -3.09242 D22 -1.09956 -0.00030 0.00000 0.10216 0.10293 -0.99663 D23 -3.04422 0.00046 0.00000 0.14281 0.14363 -2.90059 D24 1.01412 0.00010 0.00000 0.12762 0.12583 1.13995 D25 -0.03877 0.00006 0.00000 0.00107 0.00092 -0.03785 D26 2.92328 0.00035 0.00000 0.01765 0.01699 2.94027 D27 -3.02231 0.00010 0.00000 0.01942 0.01986 -3.00245 D28 -0.06026 0.00040 0.00000 0.03600 0.03592 -0.02434 D29 -0.62263 -0.00009 0.00000 0.01003 0.01003 -0.61260 D30 2.99106 -0.00019 0.00000 -0.01258 -0.01290 2.97816 D31 1.22112 0.00030 0.00000 -0.02155 -0.02367 1.19745 D32 2.69955 -0.00035 0.00000 -0.00698 -0.00641 2.69315 D33 0.03006 -0.00045 0.00000 -0.02959 -0.02934 0.00072 D34 -1.73988 0.00004 0.00000 -0.03855 -0.04011 -1.77999 D35 0.75971 -0.00045 0.00000 -0.06128 -0.06086 0.69886 D36 2.92771 -0.00032 0.00000 -0.07513 -0.07563 2.85208 D37 -1.33346 -0.00038 0.00000 -0.07484 -0.07512 -1.40857 D38 -2.83080 -0.00027 0.00000 -0.05078 -0.04974 -2.88054 D39 -0.66280 -0.00014 0.00000 -0.06463 -0.06451 -0.72731 D40 1.35922 -0.00021 0.00000 -0.06434 -0.06400 1.29521 D41 -1.00503 -0.00016 0.00000 -0.04713 -0.04540 -1.05043 D42 1.16297 -0.00003 0.00000 -0.06098 -0.06017 1.10280 D43 -3.09820 -0.00009 0.00000 -0.06069 -0.05966 3.12533 D44 -0.93447 -0.00002 0.00000 0.11593 0.11391 -0.82056 D45 -2.89912 0.00057 0.00000 0.10708 0.10649 -2.79263 D46 1.29222 0.00001 0.00000 0.11346 0.11448 1.40670 D47 1.15225 -0.00015 0.00000 0.12416 0.12229 1.27454 D48 -0.81240 0.00044 0.00000 0.11531 0.11487 -0.69753 D49 -2.90425 -0.00012 0.00000 0.12169 0.12285 -2.78139 D50 -3.06173 -0.00012 0.00000 0.13831 0.13665 -2.92509 D51 1.25680 0.00048 0.00000 0.12946 0.12923 1.38602 D52 -0.83505 -0.00009 0.00000 0.13584 0.13721 -0.69784 D53 -0.26057 0.00059 0.00000 0.08291 0.08299 -0.17758 D54 1.89123 0.00066 0.00000 0.07427 0.07371 1.96494 D55 -2.37353 0.00063 0.00000 0.07762 0.07729 -2.29624 D56 -2.43637 0.00072 0.00000 0.09805 0.09868 -2.33769 D57 -0.28457 0.00079 0.00000 0.08941 0.08940 -0.19517 D58 1.73386 0.00077 0.00000 0.09276 0.09297 1.82683 D59 1.80992 0.00035 0.00000 0.09540 0.09578 1.90570 D60 -2.32147 0.00042 0.00000 0.08676 0.08650 -2.23497 D61 -0.30304 0.00039 0.00000 0.09011 0.09007 -0.21297 D62 -1.87756 0.00022 0.00000 -0.00395 -0.00270 -1.88026 D63 0.03287 0.00012 0.00000 -0.02937 -0.02974 0.00313 D64 2.77459 -0.00036 0.00000 -0.03718 -0.03746 2.73712 D65 1.28272 -0.00003 0.00000 -0.04970 -0.04860 1.23411 D66 -3.09004 -0.00014 0.00000 -0.07511 -0.07564 3.11751 D67 -0.34832 -0.00062 0.00000 -0.08293 -0.08337 -0.43169 D68 0.00809 -0.00016 0.00000 0.01472 0.01509 0.02318 D69 3.13494 0.00007 0.00000 0.05094 0.05110 -3.09714 D70 -0.11899 0.00014 0.00000 -0.12985 -0.12911 -0.24810 D71 1.79195 -0.00006 0.00000 -0.08239 -0.08206 1.70989 D72 -1.95451 0.00060 0.00000 -0.02985 -0.02790 -1.98241 D73 -1.96871 0.00023 0.00000 -0.01586 -0.01576 -1.98447 D74 -0.05777 0.00004 0.00000 0.03160 0.03128 -0.02649 D75 2.47895 0.00069 0.00000 0.08414 0.08545 2.56440 D76 1.60196 0.00074 0.00000 -0.01606 -0.01710 1.58486 D77 -2.77028 0.00054 0.00000 0.03140 0.02995 -2.74034 D78 -0.23356 0.00120 0.00000 0.08394 0.08411 -0.14945 D79 2.06834 -0.00050 0.00000 -0.03646 -0.03852 2.02981 D80 -1.03417 -0.00107 0.00000 -0.10584 -0.10770 -1.14187 D81 0.06459 -0.00009 0.00000 -0.02297 -0.02281 0.04178 D82 -3.03792 -0.00067 0.00000 -0.09236 -0.09199 -3.12990 D83 -2.51389 -0.00058 0.00000 -0.08515 -0.08467 -2.59856 D84 0.66679 -0.00115 0.00000 -0.15454 -0.15385 0.51294 D85 -0.04422 0.00017 0.00000 0.00468 0.00442 -0.03981 D86 3.06636 0.00064 0.00000 0.06005 0.05904 3.12540 Item Value Threshold Converged? Maximum Force 0.014614 0.000450 NO RMS Force 0.001396 0.000300 NO Maximum Displacement 0.290780 0.001800 NO RMS Displacement 0.078697 0.001200 NO Predicted change in Energy=-8.414252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.384808 -0.771004 1.002812 2 6 0 -3.118615 -0.895733 0.431271 3 6 0 -2.436116 0.271200 0.095106 4 6 0 -3.076054 1.499209 0.306190 5 6 0 -4.540167 1.581374 0.101644 6 6 0 -5.281997 0.357882 0.618557 7 1 0 -2.605956 -1.867970 0.404186 8 1 0 -4.893441 -1.632314 1.466901 9 1 0 -2.504383 2.433762 0.195633 10 1 0 -4.953038 2.508151 0.585178 11 1 0 -4.714721 1.687964 -1.003819 12 1 0 -5.910595 0.663571 1.498756 13 1 0 -5.996107 -0.012170 -0.165622 14 1 0 -1.371374 0.232339 -0.178432 15 6 0 -4.731938 0.191297 3.537203 16 6 0 -3.444090 0.039244 2.803510 17 6 0 -3.006188 1.338286 2.457522 18 6 0 -4.060263 2.284784 2.955124 19 8 0 -5.068133 1.550617 3.629656 20 1 0 -2.807804 -0.841679 2.923536 21 1 0 -1.968445 1.682808 2.387591 22 8 0 -4.215824 3.501033 2.928380 23 8 0 -5.523048 -0.563964 4.024939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394798 0.000000 3 C 2.389041 1.393034 0.000000 4 C 2.711455 2.398584 1.400744 0.000000 5 C 2.523871 2.874983 2.478635 1.480614 0.000000 6 C 1.492308 2.507359 2.894918 2.503275 1.521330 7 H 2.173938 1.099454 2.168046 3.401249 3.966193 8 H 1.102697 2.182908 3.397592 3.802181 3.509490 9 H 3.802376 3.393869 2.165973 1.101099 2.209031 10 H 3.354126 3.869784 3.402795 2.149155 1.123914 11 H 3.190914 3.358948 2.899465 2.106414 1.124223 12 H 2.152207 3.371366 3.767784 3.186711 2.161564 13 H 2.130105 3.068701 3.580755 3.321683 2.174988 14 H 3.388631 2.167289 1.100005 2.178475 3.455372 15 C 2.733068 3.664868 4.138262 3.859019 3.711086 16 C 2.187228 2.570532 2.899184 2.916085 3.298429 17 C 2.909618 3.018141 2.654179 2.158473 2.821764 18 C 3.640699 4.168000 3.856433 2.933026 2.977825 19 O 3.571717 4.473803 4.588841 3.875105 3.567431 20 H 2.486186 2.512153 3.062135 3.521678 4.103090 21 H 3.711821 3.434961 2.732553 2.364897 3.442325 22 O 4.688994 5.174067 4.650444 3.490308 3.432306 23 O 3.236002 4.336567 5.066580 4.906481 4.578294 6 7 8 9 10 6 C 0.000000 7 H 3.487344 0.000000 8 H 2.198077 2.533276 0.000000 9 H 3.493320 4.307982 4.884332 0.000000 10 H 2.175543 4.969104 4.233727 2.480563 0.000000 11 H 2.173252 4.367384 4.142541 2.623069 1.803999 12 H 1.123981 4.304350 2.511316 4.053886 2.270246 13 H 1.123311 3.906635 2.550660 4.278460 2.829083 14 H 3.992985 2.504983 4.311498 2.503976 4.311698 15 C 2.974695 4.310009 2.763655 4.599646 3.759142 16 C 2.872882 3.177529 2.584812 3.663030 3.646015 17 C 3.085821 3.828375 3.656162 2.562815 2.943549 18 C 3.265751 5.086026 4.272312 3.171395 2.542358 19 O 3.245777 5.305913 3.852152 4.375531 3.193581 20 H 3.587967 2.727846 2.663978 4.273410 4.614251 21 H 3.983031 4.116837 4.515895 2.378202 3.582971 22 O 4.043687 6.147311 5.380180 3.396470 2.649508 23 O 3.537138 4.829049 2.842769 5.723835 4.647016 11 12 13 14 15 11 H 0.000000 12 H 2.956751 0.000000 13 H 2.288008 1.798358 0.000000 14 H 3.738727 4.858339 4.631210 0.000000 15 C 4.781337 2.401571 3.917963 5.010092 0.000000 16 C 4.339186 2.859339 3.915505 3.636677 1.489960 17 C 3.875854 3.132100 4.200503 3.293022 2.336559 18 C 4.056813 2.858858 4.331575 4.611055 2.274347 19 O 4.648962 2.457097 4.208036 5.468585 1.403327 20 H 5.045745 3.731366 4.516222 3.583163 2.268462 21 H 4.363911 4.167664 5.061018 3.007463 3.344115 22 O 4.358704 3.601008 5.008478 5.331749 3.404613 23 O 5.568930 2.835249 4.253124 5.961445 1.197564 16 17 18 19 20 16 C 0.000000 17 C 1.413851 0.000000 18 C 2.333475 1.501513 0.000000 19 O 2.367336 2.381301 1.417673 0.000000 20 H 1.093294 2.238028 3.368148 3.366121 0.000000 21 H 2.247625 1.095672 2.249482 3.341895 2.713815 22 O 3.548965 2.522380 1.226448 2.241057 4.565270 23 O 2.485521 3.522773 3.376331 2.198784 2.943258 21 22 23 21 H 0.000000 22 O 2.940937 0.000000 23 O 4.512659 4.408568 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160903 -1.367559 0.415551 2 6 0 -2.169218 -1.034779 -0.488893 3 6 0 -2.361425 0.312598 -0.785839 4 6 0 -1.565203 1.258121 -0.126975 5 6 0 -1.177669 1.003877 1.279225 6 6 0 -0.822105 -0.451462 1.543809 7 1 0 -2.678934 -1.812400 -1.075658 8 1 0 -0.827699 -2.410469 0.546911 9 1 0 -1.589178 2.308983 -0.454897 10 1 0 -0.318169 1.664673 1.575520 11 1 0 -2.050722 1.300761 1.922277 12 1 0 0.276172 -0.517429 1.773523 13 1 0 -1.358653 -0.812117 2.462434 14 1 0 -3.007483 0.609373 -1.625210 15 6 0 1.484889 -1.104265 -0.216997 16 6 0 0.317932 -0.756233 -1.075520 17 6 0 0.247897 0.654799 -1.130807 18 6 0 1.363123 1.166307 -0.265261 19 8 0 2.104556 0.068841 0.240348 20 1 0 -0.080631 -1.448243 -1.822221 21 1 0 -0.092697 1.261099 -1.977503 22 8 0 1.767732 2.277171 0.061004 23 8 0 1.975723 -2.125095 0.171782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258672 0.8823120 0.6782898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9835442871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.014719 -0.001480 0.013811 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.464402309640E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072017 0.000505912 -0.001182471 2 6 -0.003609264 -0.002420459 -0.000081446 3 6 0.001577482 0.007052987 -0.001491704 4 6 0.009007116 -0.006657126 -0.002008625 5 6 -0.004960451 0.000995322 0.000908374 6 6 0.001434793 0.000100614 0.001908294 7 1 -0.000236995 -0.000331981 0.000020599 8 1 0.001429246 -0.000770363 -0.000323902 9 1 -0.000670289 0.001257546 0.000699771 10 1 0.000095118 0.000239833 0.000200310 11 1 -0.001062095 0.000265913 -0.001299560 12 1 -0.001803064 -0.001329056 0.000504207 13 1 0.000433145 -0.000623520 -0.001092719 14 1 -0.000506594 0.000285593 -0.000118947 15 6 0.033639366 0.024071294 -0.019191225 16 6 -0.002387664 0.008747978 -0.000995264 17 6 -0.005976073 0.001855316 0.005052363 18 6 0.000021295 0.007178529 0.002199910 19 8 0.009638660 0.013188315 -0.008493465 20 1 -0.001882684 0.001155812 0.001559880 21 1 -0.001610095 -0.001524449 0.000778294 22 8 0.002140559 -0.014774098 -0.000647540 23 8 -0.034639492 -0.038469912 0.023094866 ------------------------------------------------------------------- Cartesian Forces: Max 0.038469912 RMS 0.009573768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056550334 RMS 0.004983787 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10367 0.00100 0.00358 0.00786 0.01016 Eigenvalues --- 0.01258 0.01602 0.01920 0.02174 0.02498 Eigenvalues --- 0.02785 0.03287 0.03457 0.03559 0.03965 Eigenvalues --- 0.04301 0.04867 0.04986 0.05222 0.06576 Eigenvalues --- 0.07072 0.07344 0.07612 0.07837 0.08715 Eigenvalues --- 0.08899 0.08944 0.09313 0.10425 0.10724 Eigenvalues --- 0.12138 0.13478 0.14613 0.14909 0.15757 Eigenvalues --- 0.16180 0.20426 0.23643 0.25066 0.25632 Eigenvalues --- 0.26768 0.29442 0.31589 0.32716 0.35359 Eigenvalues --- 0.36957 0.37138 0.37214 0.37231 0.37240 Eigenvalues --- 0.37251 0.37260 0.37450 0.37521 0.37990 Eigenvalues --- 0.38838 0.39092 0.44780 0.45536 0.54677 Eigenvalues --- 0.59959 1.02897 1.043251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60027 0.57094 -0.16401 0.15187 -0.13937 D32 R1 R5 D83 D72 1 0.13689 -0.12984 0.11873 -0.10483 0.10066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14007 -0.12984 0.00302 -0.10367 2 R2 -0.04952 -0.03826 0.00223 0.00100 3 R3 0.00192 -0.00298 0.00232 0.00358 4 R4 -0.38351 0.57094 -0.00024 0.00786 5 R5 -0.09120 0.11873 0.00143 0.01016 6 R6 0.00173 -0.00177 0.00123 0.01258 7 R7 0.05736 -0.16401 0.00028 0.01602 8 R8 0.00176 -0.00081 -0.00081 0.01920 9 R9 0.04598 -0.02357 -0.00028 0.02174 10 R10 0.00183 -0.00294 -0.00139 0.02498 11 R11 -0.41850 0.60027 -0.00027 0.02785 12 R12 0.00589 -0.01509 -0.00097 0.03287 13 R13 0.00317 0.00058 0.00043 0.03457 14 R14 0.00318 0.00200 0.00059 0.03559 15 R15 0.00317 0.00226 0.00135 0.03965 16 R16 0.00313 0.00320 -0.00143 0.04301 17 R17 0.00235 -0.01493 0.00065 0.04867 18 R18 0.01601 -0.01352 -0.00006 0.04986 19 R19 -0.00357 -0.00171 0.00078 0.05222 20 R20 0.10495 -0.13937 0.00232 0.06576 21 R21 0.00137 -0.00573 -0.00097 0.07072 22 R22 -0.01684 -0.01033 0.00036 0.07344 23 R23 0.00151 -0.01290 0.00099 0.07612 24 R24 -0.00091 -0.00799 0.00132 0.07837 25 R25 -0.00188 0.00233 0.00084 0.08715 26 A1 -0.00403 0.02715 0.00183 0.08899 27 A2 -0.01855 -0.01664 0.00033 0.08944 28 A3 -0.00010 -0.03024 -0.00053 0.09313 29 A4 0.03035 0.02130 0.00138 0.10425 30 A5 -0.01810 -0.02253 0.00129 0.10724 31 A6 -0.00717 -0.03970 -0.00009 0.12138 32 A7 0.03976 0.01738 -0.00041 0.13478 33 A8 -0.02256 0.00347 -0.00183 0.14613 34 A9 -0.01784 -0.02078 0.00060 0.14909 35 A10 -0.03622 -0.00220 -0.00032 0.15757 36 A11 0.01518 -0.02586 0.00038 0.16180 37 A12 0.01974 0.02294 -0.00062 0.20426 38 A13 0.01129 0.03438 0.00250 0.23643 39 A14 0.02383 0.02215 0.00164 0.25066 40 A15 -0.02725 -0.03480 -0.00279 0.25632 41 A16 -0.02376 -0.01249 0.00629 0.26768 42 A17 -0.00930 -0.03207 -0.00368 0.29442 43 A18 0.01226 -0.03211 -0.00656 0.31589 44 A19 0.03541 0.02740 0.00190 0.32716 45 A20 -0.01897 -0.00810 0.00364 0.35359 46 A21 -0.00165 -0.01197 0.00181 0.36957 47 A22 -0.00775 -0.00039 0.00096 0.37138 48 A23 -0.01155 -0.01270 -0.00015 0.37214 49 A24 0.00291 0.00413 0.00017 0.37231 50 A25 -0.03237 -0.00534 0.00019 0.37240 51 A26 0.01694 0.01262 0.00009 0.37251 52 A27 0.00329 -0.00459 0.00110 0.37260 53 A28 0.00608 0.00805 0.00028 0.37450 54 A29 0.01388 -0.00635 -0.00216 0.37521 55 A30 -0.00617 -0.00446 0.00338 0.37990 56 A31 0.00612 -0.00236 -0.01089 0.38838 57 A32 0.00212 -0.00058 -0.00105 0.39092 58 A33 -0.00842 0.00347 -0.00016 0.44780 59 A34 0.04249 -0.04337 0.00576 0.45536 60 A35 0.03360 -0.02366 0.01208 0.54677 61 A36 -0.06609 -0.03214 -0.00393 0.59959 62 A37 -0.03495 0.01473 0.05876 1.02897 63 A38 0.01179 0.00411 0.00113 1.04325 64 A39 0.02360 0.02372 0.000001000.00000 65 A40 0.01963 -0.02913 0.000001000.00000 66 A41 -0.04694 -0.02685 0.000001000.00000 67 A42 0.02625 -0.06573 0.000001000.00000 68 A43 0.01422 0.01961 0.000001000.00000 69 A44 -0.01728 0.02841 0.000001000.00000 70 A45 -0.00053 0.02067 0.000001000.00000 71 A46 -0.01218 -0.00991 0.000001000.00000 72 A47 0.01136 0.01609 0.000001000.00000 73 A48 0.00118 -0.00552 0.000001000.00000 74 A49 0.02144 -0.02357 0.000001000.00000 75 D1 0.05800 -0.08497 0.000001000.00000 76 D2 0.05229 -0.08662 0.000001000.00000 77 D3 0.08944 0.02299 0.000001000.00000 78 D4 0.08373 0.02135 0.000001000.00000 79 D5 0.07958 -0.04347 0.000001000.00000 80 D6 0.07387 -0.04512 0.000001000.00000 81 D7 0.01097 0.08529 0.000001000.00000 82 D8 0.01318 0.06917 0.000001000.00000 83 D9 0.00955 0.07025 0.000001000.00000 84 D10 -0.00931 -0.00834 0.000001000.00000 85 D11 -0.00710 -0.02445 0.000001000.00000 86 D12 -0.01073 -0.02337 0.000001000.00000 87 D13 -0.00119 0.04239 0.000001000.00000 88 D14 0.00103 0.02628 0.000001000.00000 89 D15 -0.00261 0.02736 0.000001000.00000 90 D16 -0.13378 0.01953 0.000001000.00000 91 D17 -0.11656 0.02217 0.000001000.00000 92 D18 -0.12522 0.01594 0.000001000.00000 93 D19 -0.12795 0.00033 0.000001000.00000 94 D20 -0.11073 0.00296 0.000001000.00000 95 D21 -0.11940 -0.00326 0.000001000.00000 96 D22 -0.15303 -0.00455 0.000001000.00000 97 D23 -0.13581 -0.00192 0.000001000.00000 98 D24 -0.14448 -0.00814 0.000001000.00000 99 D25 -0.08548 -0.00623 0.000001000.00000 100 D26 -0.09259 -0.03913 0.000001000.00000 101 D27 -0.07926 -0.00715 0.000001000.00000 102 D28 -0.08637 -0.04004 0.000001000.00000 103 D29 0.08852 0.09909 0.000001000.00000 104 D30 0.06699 -0.00488 0.000001000.00000 105 D31 0.06428 0.04886 0.000001000.00000 106 D32 0.09613 0.13689 0.000001000.00000 107 D33 0.07459 0.03291 0.000001000.00000 108 D34 0.07189 0.08666 0.000001000.00000 109 D35 -0.01331 -0.08557 0.000001000.00000 110 D36 -0.01203 -0.07229 0.000001000.00000 111 D37 -0.01944 -0.07838 0.000001000.00000 112 D38 0.01954 0.02423 0.000001000.00000 113 D39 0.02083 0.03751 0.000001000.00000 114 D40 0.01341 0.03142 0.000001000.00000 115 D41 0.02097 -0.03548 0.000001000.00000 116 D42 0.02226 -0.02220 0.000001000.00000 117 D43 0.01484 -0.02829 0.000001000.00000 118 D44 -0.11883 0.00170 0.000001000.00000 119 D45 -0.12179 0.00427 0.000001000.00000 120 D46 -0.12444 0.00340 0.000001000.00000 121 D47 -0.11555 0.02279 0.000001000.00000 122 D48 -0.11850 0.02537 0.000001000.00000 123 D49 -0.12115 0.02450 0.000001000.00000 124 D50 -0.13951 -0.00815 0.000001000.00000 125 D51 -0.14246 -0.00557 0.000001000.00000 126 D52 -0.14511 -0.00644 0.000001000.00000 127 D53 -0.00799 0.00350 0.000001000.00000 128 D54 -0.00381 0.02208 0.000001000.00000 129 D55 -0.00014 0.01778 0.000001000.00000 130 D56 -0.00283 -0.00527 0.000001000.00000 131 D57 0.00135 0.01330 0.000001000.00000 132 D58 0.00502 0.00901 0.000001000.00000 133 D59 0.00487 -0.00264 0.000001000.00000 134 D60 0.00905 0.01593 0.000001000.00000 135 D61 0.01272 0.01164 0.000001000.00000 136 D62 -0.11089 -0.01472 0.000001000.00000 137 D63 -0.06661 -0.05229 0.000001000.00000 138 D64 -0.06101 0.05052 0.000001000.00000 139 D65 -0.12000 0.01227 0.000001000.00000 140 D66 -0.07572 -0.02530 0.000001000.00000 141 D67 -0.07012 0.07751 0.000001000.00000 142 D68 0.12607 0.06329 0.000001000.00000 143 D69 0.13306 0.04225 0.000001000.00000 144 D70 0.06739 0.00270 0.000001000.00000 145 D71 0.02919 -0.03181 0.000001000.00000 146 D72 0.02444 0.10066 0.000001000.00000 147 D73 0.02039 0.05391 0.000001000.00000 148 D74 -0.01780 0.01940 0.000001000.00000 149 D75 -0.02256 0.15187 0.000001000.00000 150 D76 0.01891 -0.04798 0.000001000.00000 151 D77 -0.01928 -0.08248 0.000001000.00000 152 D78 -0.02404 0.04999 0.000001000.00000 153 D79 0.10305 -0.01759 0.000001000.00000 154 D80 0.11925 0.01191 0.000001000.00000 155 D81 0.09555 0.01866 0.000001000.00000 156 D82 0.11176 0.04815 0.000001000.00000 157 D83 0.10669 -0.10483 0.000001000.00000 158 D84 0.12289 -0.07533 0.000001000.00000 159 D85 -0.13700 -0.04993 0.000001000.00000 160 D86 -0.14997 -0.07352 0.000001000.00000 RFO step: Lambda0=8.784371852D-05 Lambda=-6.37914044D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04542508 RMS(Int)= 0.00094223 Iteration 2 RMS(Cart)= 0.00114253 RMS(Int)= 0.00020184 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00020184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63579 -0.00117 0.00000 0.00142 0.00149 2.63728 R2 2.82005 -0.00115 0.00000 -0.00837 -0.00842 2.81163 R3 2.08380 -0.00019 0.00000 -0.00064 -0.00064 2.08315 R4 4.13326 0.00213 0.00000 -0.02405 -0.02405 4.10922 R5 2.63245 0.00342 0.00000 0.00292 0.00299 2.63544 R6 2.07767 0.00018 0.00000 -0.00014 -0.00014 2.07753 R7 2.64702 -0.00454 0.00000 -0.00461 -0.00461 2.64241 R8 2.07871 -0.00047 0.00000 -0.00115 -0.00115 2.07756 R9 2.79796 0.00596 0.00000 0.02070 0.02070 2.81865 R10 2.08078 0.00065 0.00000 0.00287 0.00287 2.08364 R11 4.07892 0.00153 0.00000 0.00761 0.00761 4.08653 R12 2.87490 0.00086 0.00000 0.00712 0.00704 2.88194 R13 2.12389 0.00025 0.00000 0.00186 0.00186 2.12575 R14 2.12447 0.00147 0.00000 0.00383 0.00383 2.12830 R15 2.12402 0.00104 0.00000 0.00202 0.00202 2.12604 R16 2.12275 0.00069 0.00000 0.00286 0.00286 2.12561 R17 2.81562 -0.00245 0.00000 -0.00981 -0.00970 2.80591 R18 2.65190 0.00843 0.00000 0.01447 0.01445 2.66635 R19 2.26307 0.05655 0.00000 0.05709 0.05709 2.32016 R20 2.67179 -0.00303 0.00000 -0.00745 -0.00735 2.66444 R21 2.06603 -0.00186 0.00000 -0.00378 -0.00378 2.06225 R22 2.83745 -0.00962 0.00000 -0.02752 -0.02758 2.80987 R23 2.07052 -0.00205 0.00000 -0.00518 -0.00518 2.06534 R24 2.67901 -0.00846 0.00000 -0.01828 -0.01839 2.66062 R25 2.31765 -0.01491 0.00000 -0.01267 -0.01267 2.30499 A1 2.10356 0.00038 0.00000 -0.00217 -0.00235 2.10120 A2 2.11922 -0.00069 0.00000 -0.00700 -0.00714 2.11207 A3 1.55083 0.00135 0.00000 0.03077 0.03071 1.58154 A4 2.00637 0.00019 0.00000 0.00046 0.00046 2.00682 A5 1.76230 -0.00146 0.00000 -0.00576 -0.00604 1.75626 A6 1.71252 0.00033 0.00000 -0.00140 -0.00105 1.71147 A7 2.05866 0.00046 0.00000 0.00026 0.00009 2.05875 A8 2.10885 -0.00052 0.00000 -0.00074 -0.00065 2.10820 A9 2.10176 0.00002 0.00000 0.00038 0.00045 2.10221 A10 2.06485 -0.00044 0.00000 -0.00243 -0.00267 2.06217 A11 2.09977 0.00046 0.00000 0.00213 0.00223 2.10200 A12 2.10674 -0.00008 0.00000 0.00147 0.00157 2.10831 A13 2.07099 0.00028 0.00000 0.00923 0.00921 2.08020 A14 2.08490 -0.00037 0.00000 0.00529 0.00532 2.09022 A15 1.64090 0.00187 0.00000 0.00868 0.00864 1.64954 A16 2.04028 0.00017 0.00000 -0.00558 -0.00578 2.03450 A17 1.74552 -0.00205 0.00000 -0.01849 -0.01884 1.72668 A18 1.71787 -0.00005 0.00000 -0.01031 -0.01013 1.70774 A19 1.97210 -0.00103 0.00000 -0.00227 -0.00294 1.96916 A20 1.92792 0.00049 0.00000 0.00045 0.00065 1.92857 A21 1.86988 0.00050 0.00000 0.00168 0.00187 1.87175 A22 1.91543 0.00048 0.00000 0.00805 0.00813 1.92357 A23 1.91203 -0.00016 0.00000 -0.00532 -0.00500 1.90703 A24 1.86275 -0.00025 0.00000 -0.00296 -0.00305 1.85970 A25 1.98526 0.00029 0.00000 0.00205 0.00133 1.98659 A26 1.91806 -0.00094 0.00000 -0.00426 -0.00418 1.91388 A27 1.88888 -0.00012 0.00000 -0.01543 -0.01533 1.87355 A28 1.89659 0.00131 0.00000 0.02300 0.02303 1.91962 A29 1.91530 -0.00049 0.00000 -0.00700 -0.00672 1.90858 A30 1.85537 -0.00009 0.00000 0.00136 0.00123 1.85660 A31 1.91598 -0.00767 0.00000 -0.01838 -0.01840 1.89758 A32 2.35630 -0.00035 0.00000 -0.00283 -0.00286 2.35344 A33 2.01064 0.00801 0.00000 0.02151 0.02148 2.03212 A34 1.64231 -0.00043 0.00000 0.02516 0.02552 1.66783 A35 1.84638 0.00043 0.00000 0.01191 0.01102 1.85740 A36 1.61302 0.00045 0.00000 0.00289 0.00331 1.61633 A37 1.86967 0.00234 0.00000 0.00475 0.00445 1.87412 A38 2.13083 -0.00140 0.00000 -0.01667 -0.01703 2.11379 A39 2.19806 -0.00120 0.00000 -0.00523 -0.00537 2.19269 A40 1.87798 0.00029 0.00000 0.00114 0.00053 1.87852 A41 1.83442 -0.00116 0.00000 -0.02650 -0.02637 1.80805 A42 1.51437 0.00030 0.00000 0.01837 0.01877 1.53313 A43 1.85527 0.00179 0.00000 0.00681 0.00692 1.86219 A44 2.21164 -0.00074 0.00000 -0.00866 -0.00874 2.20290 A45 2.08040 -0.00094 0.00000 0.00348 0.00354 2.08395 A46 1.90744 0.00053 0.00000 -0.00239 -0.00263 1.90480 A47 2.35595 -0.00106 0.00000 -0.00283 -0.00273 2.35322 A48 2.01946 0.00053 0.00000 0.00547 0.00557 2.02503 A49 1.87545 0.00301 0.00000 0.01041 0.01012 1.88557 D1 0.57308 0.00045 0.00000 0.01736 0.01727 0.59034 D2 -2.74626 0.00015 0.00000 0.01678 0.01663 -2.72963 D3 -2.93327 0.00014 0.00000 -0.01088 -0.01078 -2.94404 D4 0.03058 -0.00017 0.00000 -0.01146 -0.01142 0.01917 D5 -1.20850 0.00130 0.00000 0.00588 0.00615 -1.20235 D6 1.75535 0.00100 0.00000 0.00530 0.00551 1.76086 D7 -0.43661 -0.00004 0.00000 -0.05571 -0.05588 -0.49249 D8 -2.56731 -0.00124 0.00000 -0.08385 -0.08371 -2.65102 D9 1.69670 -0.00056 0.00000 -0.07453 -0.07453 1.62217 D10 3.04738 0.00044 0.00000 -0.02774 -0.02796 3.01943 D11 0.91669 -0.00076 0.00000 -0.05588 -0.05579 0.86090 D12 -1.10249 -0.00008 0.00000 -0.04656 -0.04661 -1.14910 D13 1.22502 0.00077 0.00000 -0.02323 -0.02370 1.20132 D14 -0.90567 -0.00043 0.00000 -0.05137 -0.05154 -0.95721 D15 -2.92486 0.00025 0.00000 -0.04205 -0.04235 -2.96721 D16 -3.11882 0.00085 0.00000 -0.04004 -0.04004 3.12432 D17 1.26041 -0.00155 0.00000 -0.05526 -0.05546 1.20495 D18 -0.98224 -0.00056 0.00000 -0.05410 -0.05414 -1.03638 D19 1.05419 0.00030 0.00000 -0.04387 -0.04373 1.01047 D20 -0.84977 -0.00210 0.00000 -0.05909 -0.05914 -0.90891 D21 -3.09242 -0.00110 0.00000 -0.05793 -0.05782 3.13295 D22 -0.99663 0.00038 0.00000 -0.04244 -0.04234 -1.03896 D23 -2.90059 -0.00201 0.00000 -0.05767 -0.05775 -2.95833 D24 1.13995 -0.00102 0.00000 -0.05650 -0.05643 1.08352 D25 -0.03785 0.00021 0.00000 0.01126 0.01130 -0.02655 D26 2.94027 -0.00020 0.00000 0.01942 0.01938 2.95965 D27 -3.00245 0.00057 0.00000 0.01195 0.01205 -2.99040 D28 -0.02434 0.00016 0.00000 0.02012 0.02013 -0.00420 D29 -0.61260 0.00000 0.00000 0.00293 0.00305 -0.60955 D30 2.97816 -0.00026 0.00000 -0.01741 -0.01749 2.96067 D31 1.19745 -0.00124 0.00000 -0.01156 -0.01187 1.18558 D32 2.69315 0.00036 0.00000 -0.00533 -0.00513 2.68802 D33 0.00072 0.00010 0.00000 -0.02567 -0.02566 -0.02494 D34 -1.77999 -0.00088 0.00000 -0.01982 -0.02004 -1.80003 D35 0.69886 0.00002 0.00000 -0.04406 -0.04400 0.65486 D36 2.85208 0.00027 0.00000 -0.03484 -0.03502 2.81707 D37 -1.40857 0.00051 0.00000 -0.03718 -0.03725 -1.44582 D38 -2.88054 0.00013 0.00000 -0.02159 -0.02143 -2.90197 D39 -0.72731 0.00038 0.00000 -0.01237 -0.01244 -0.73976 D40 1.29521 0.00062 0.00000 -0.01471 -0.01468 1.28054 D41 -1.05043 -0.00105 0.00000 -0.04595 -0.04548 -1.09591 D42 1.10280 -0.00080 0.00000 -0.03673 -0.03650 1.06630 D43 3.12533 -0.00056 0.00000 -0.03907 -0.03873 3.08660 D44 -0.82056 -0.00018 0.00000 -0.04660 -0.04654 -0.86709 D45 -2.79263 -0.00180 0.00000 -0.04264 -0.04262 -2.83525 D46 1.40670 -0.00081 0.00000 -0.04906 -0.04891 1.35778 D47 1.27454 0.00019 0.00000 -0.03834 -0.03847 1.23607 D48 -0.69753 -0.00143 0.00000 -0.03438 -0.03455 -0.73209 D49 -2.78139 -0.00043 0.00000 -0.04080 -0.04084 -2.82224 D50 -2.92509 -0.00020 0.00000 -0.05213 -0.05207 -2.97716 D51 1.38602 -0.00182 0.00000 -0.04817 -0.04815 1.33787 D52 -0.69784 -0.00082 0.00000 -0.05459 -0.05444 -0.75228 D53 -0.17758 0.00047 0.00000 0.06706 0.06699 -0.11059 D54 1.96494 0.00042 0.00000 0.08001 0.07989 2.04483 D55 -2.29624 0.00078 0.00000 0.09072 0.09064 -2.20560 D56 -2.33769 0.00021 0.00000 0.06205 0.06215 -2.27555 D57 -0.19517 0.00016 0.00000 0.07500 0.07504 -0.12013 D58 1.82683 0.00052 0.00000 0.08571 0.08580 1.91263 D59 1.90570 0.00033 0.00000 0.06407 0.06406 1.96976 D60 -2.23497 0.00028 0.00000 0.07701 0.07696 -2.15801 D61 -0.21297 0.00064 0.00000 0.08772 0.08771 -0.12525 D62 -1.88026 0.00024 0.00000 0.00261 0.00284 -1.87742 D63 0.00313 0.00096 0.00000 0.02480 0.02452 0.02765 D64 2.73712 0.00016 0.00000 -0.01464 -0.01455 2.72257 D65 1.23411 0.00022 0.00000 0.01776 0.01799 1.25210 D66 3.11751 0.00093 0.00000 0.03995 0.03967 -3.12601 D67 -0.43169 0.00014 0.00000 0.00051 0.00060 -0.43109 D68 0.02318 -0.00091 0.00000 -0.03640 -0.03620 -0.01302 D69 -3.09714 -0.00081 0.00000 -0.04797 -0.04791 3.13813 D70 -0.24810 0.00024 0.00000 0.05667 0.05687 -0.19123 D71 1.70989 -0.00013 0.00000 0.03013 0.03024 1.74013 D72 -1.98241 -0.00007 0.00000 0.03527 0.03556 -1.94685 D73 -1.98447 -0.00023 0.00000 0.02312 0.02305 -1.96142 D74 -0.02649 -0.00060 0.00000 -0.00342 -0.00358 -0.03007 D75 2.56440 -0.00054 0.00000 0.00172 0.00175 2.56614 D76 1.58486 0.00061 0.00000 0.06780 0.06771 1.65257 D77 -2.74034 0.00024 0.00000 0.04126 0.04108 -2.69926 D78 -0.14945 0.00030 0.00000 0.04640 0.04640 -0.10305 D79 2.02981 0.00067 0.00000 -0.02629 -0.02679 2.00302 D80 -1.14187 0.00088 0.00000 -0.01480 -0.01518 -1.15705 D81 0.04178 0.00009 0.00000 -0.01883 -0.01873 0.02305 D82 -3.12990 0.00030 0.00000 -0.00733 -0.00712 -3.13702 D83 -2.59856 0.00005 0.00000 -0.01881 -0.01888 -2.61744 D84 0.51294 0.00026 0.00000 -0.00731 -0.00727 0.50567 D85 -0.03981 0.00047 0.00000 0.03407 0.03406 -0.00575 D86 3.12540 0.00034 0.00000 0.02518 0.02503 -3.13276 Item Value Threshold Converged? Maximum Force 0.056550 0.000450 NO RMS Force 0.004984 0.000300 NO Maximum Displacement 0.188876 0.001800 NO RMS Displacement 0.045362 0.001200 NO Predicted change in Energy=-3.696407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.362557 -0.783032 1.002055 2 6 0 -3.100889 -0.891670 0.415496 3 6 0 -2.434697 0.285232 0.074846 4 6 0 -3.082281 1.501893 0.310690 5 6 0 -4.562268 1.582497 0.143627 6 6 0 -5.280252 0.322032 0.614287 7 1 0 -2.577884 -1.858043 0.380433 8 1 0 -4.854060 -1.657960 1.458254 9 1 0 -2.522942 2.447245 0.214708 10 1 0 -4.970412 2.484580 0.677531 11 1 0 -4.766441 1.738956 -0.952855 12 1 0 -5.962689 0.566748 1.474597 13 1 0 -5.938197 -0.063037 -0.212790 14 1 0 -1.378309 0.259388 -0.228557 15 6 0 -4.764014 0.232693 3.525139 16 6 0 -3.477745 0.045385 2.807408 17 6 0 -2.996626 1.325532 2.464283 18 6 0 -4.012106 2.304035 2.935729 19 8 0 -5.059106 1.611619 3.573419 20 1 0 -2.863510 -0.841294 2.973060 21 1 0 -1.947687 1.626900 2.405918 22 8 0 -4.115875 3.518914 2.902849 23 8 0 -5.582558 -0.519926 4.045695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395586 0.000000 3 C 2.391140 1.394615 0.000000 4 C 2.708870 2.395929 1.398303 0.000000 5 C 2.524383 2.886355 2.492827 1.491566 0.000000 6 C 1.487849 2.502442 2.896470 2.513030 1.525055 7 H 2.174194 1.099382 2.169680 3.398301 3.978840 8 H 1.102357 2.179026 3.397518 3.800102 3.509124 9 H 3.799840 3.394509 2.168328 1.102616 2.216234 10 H 3.339475 3.868184 3.410310 2.159927 1.124896 11 H 3.216398 3.400977 2.933686 2.118759 1.126249 12 H 2.146072 3.382098 3.805954 3.244369 2.182753 13 H 2.115864 3.021869 3.532497 3.298377 2.174395 14 H 3.392165 2.169566 1.099398 2.176724 3.467958 15 C 2.749330 3.701359 4.163292 3.843407 3.646546 16 C 2.174504 2.596409 2.934684 2.917432 3.261079 17 C 2.906875 3.020660 2.665970 2.162499 2.811176 18 C 3.659494 4.170662 3.840369 2.898074 2.935836 19 O 3.582100 4.480351 4.570212 3.816448 3.465713 20 H 2.476974 2.569051 3.138883 3.553393 4.094659 21 H 3.689201 3.410990 2.733340 2.385982 3.457740 22 O 4.709630 5.164337 4.613097 3.443251 3.400337 23 O 3.289585 4.413074 5.130784 4.928427 4.548331 6 7 8 9 10 6 C 0.000000 7 H 3.479973 0.000000 8 H 2.194149 2.526402 0.000000 9 H 3.504133 4.308827 4.881928 0.000000 10 H 2.185547 4.966974 4.217073 2.491126 0.000000 11 H 2.174307 4.416542 4.166553 2.626435 1.804361 12 H 1.125051 4.305080 2.485690 4.117700 2.301741 13 H 1.124823 3.855601 2.551768 4.260074 2.866991 14 H 3.992427 2.508658 4.313050 2.508662 4.321537 15 C 2.957624 4.363429 2.802622 4.570076 3.636271 16 C 2.852252 3.212942 2.572128 3.660966 3.565684 17 C 3.105550 3.827914 3.655596 2.557969 2.903739 18 C 3.305393 5.090130 4.311523 3.105169 2.459756 19 O 3.235490 5.328243 3.899502 4.290843 3.025903 20 H 3.571804 2.799478 2.631325 4.305692 4.557404 21 H 4.002326 4.079775 4.487246 2.409416 3.586056 22 O 4.100408 6.135118 5.425109 3.303334 2.598484 23 O 3.546102 4.924710 2.919021 5.730778 4.554811 11 12 13 14 15 11 H 0.000000 12 H 2.949170 0.000000 13 H 2.273299 1.801251 0.000000 14 H 3.767382 4.900178 4.571300 0.000000 15 C 4.724538 2.398569 3.929157 5.055091 0.000000 16 C 4.320706 2.867604 3.897072 3.697366 1.484826 17 C 3.870400 3.217571 4.212799 3.317680 2.333103 18 C 4.001177 2.992966 4.384750 4.596757 2.281059 19 O 4.537512 2.512622 4.232334 5.461851 1.410974 20 H 5.068693 3.719259 4.495445 3.696982 2.251700 21 H 4.386261 4.255763 5.063367 3.022373 3.335890 22 O 4.296270 3.763763 5.085119 5.284362 3.406843 23 O 5.545637 2.817074 4.297664 6.045847 1.227774 16 17 18 19 20 16 C 0.000000 17 C 1.409960 0.000000 18 C 2.324545 1.486919 0.000000 19 O 2.353840 2.359205 1.407941 0.000000 20 H 1.091295 2.229733 3.348696 3.346319 0.000000 21 H 2.236842 1.092933 2.236300 3.323284 2.693022 22 O 3.532949 2.501197 1.219746 2.230947 4.537044 23 O 2.506624 3.548749 3.416592 2.245112 2.940586 21 22 23 21 H 0.000000 22 O 2.920222 0.000000 23 O 4.528798 4.446289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188212 -1.382300 0.348764 2 6 0 -2.201127 -0.986756 -0.525998 3 6 0 -2.370416 0.378336 -0.755820 4 6 0 -1.538227 1.270586 -0.072735 5 6 0 -1.111526 0.946784 1.319331 6 6 0 -0.836164 -0.539299 1.523118 7 1 0 -2.732373 -1.725645 -1.142812 8 1 0 -0.886552 -2.439653 0.427488 9 1 0 -1.528058 2.336032 -0.356432 10 1 0 -0.207643 1.552313 1.605198 11 1 0 -1.943633 1.268214 2.006876 12 1 0 0.244985 -0.696778 1.791551 13 1 0 -1.437603 -0.913460 2.396903 14 1 0 -3.033918 0.729823 -1.558875 15 6 0 1.486065 -1.096532 -0.221668 16 6 0 0.324514 -0.738838 -1.074641 17 6 0 0.254295 0.668577 -1.121948 18 6 0 1.352392 1.180288 -0.259820 19 8 0 2.075840 0.090721 0.261491 20 1 0 -0.039858 -1.419843 -1.845609 21 1 0 -0.088444 1.269969 -1.967738 22 8 0 1.748429 2.288400 0.061152 23 8 0 2.003673 -2.149877 0.138850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200352 0.8848031 0.6767675 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8181356845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013614 -0.001432 0.002032 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492456646249E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002151775 -0.001418708 0.000882383 2 6 -0.001027203 -0.000229717 0.000376811 3 6 -0.000691642 0.003085300 -0.000674762 4 6 -0.000083631 -0.001592271 -0.000066587 5 6 0.000999075 -0.001913834 0.001168240 6 6 -0.000017295 0.002805633 -0.000530442 7 1 -0.000199727 -0.000258570 -0.000162514 8 1 0.001112593 -0.001022235 0.000235483 9 1 -0.001271478 0.000101447 0.000125364 10 1 0.000509429 -0.001084647 -0.000301325 11 1 -0.000242963 0.000072345 0.000383432 12 1 -0.000512924 0.000520263 -0.000918715 13 1 -0.000269254 0.000347551 -0.000687854 14 1 -0.000044351 0.000196189 0.000207188 15 6 -0.009711145 -0.006716209 0.006071401 16 6 -0.001569267 -0.001379147 -0.000480475 17 6 0.003108984 0.000152618 -0.001710813 18 6 0.000708285 0.000325180 0.000734810 19 8 -0.003120557 -0.002859847 0.001714429 20 1 -0.000332456 -0.000914333 0.000303783 21 1 0.000716093 -0.000912619 -0.000203749 22 8 -0.000426309 0.002226718 -0.000250768 23 8 0.010213967 0.010468894 -0.006215318 ------------------------------------------------------------------- Cartesian Forces: Max 0.010468894 RMS 0.002743905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015862118 RMS 0.001427460 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 39 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10203 -0.00524 0.00384 0.00817 0.00992 Eigenvalues --- 0.01256 0.01604 0.01922 0.02175 0.02413 Eigenvalues --- 0.02808 0.03327 0.03457 0.03543 0.03972 Eigenvalues --- 0.04311 0.04823 0.05005 0.05198 0.06542 Eigenvalues --- 0.07029 0.07377 0.07591 0.07735 0.08743 Eigenvalues --- 0.08908 0.09005 0.09366 0.10501 0.10577 Eigenvalues --- 0.12007 0.13484 0.14607 0.14880 0.15767 Eigenvalues --- 0.16192 0.20452 0.23665 0.25076 0.25643 Eigenvalues --- 0.26887 0.29489 0.31864 0.32712 0.35354 Eigenvalues --- 0.36967 0.37138 0.37215 0.37231 0.37243 Eigenvalues --- 0.37252 0.37262 0.37453 0.37521 0.38019 Eigenvalues --- 0.38949 0.39156 0.44847 0.45561 0.54894 Eigenvalues --- 0.59940 1.04131 1.048411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60090 0.57394 -0.16043 0.14631 -0.13974 D32 R1 R5 D83 D29 1 0.13739 -0.13002 0.11658 -0.10347 0.10243 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14174 -0.13002 -0.00017 -0.10203 2 R2 -0.05036 -0.03900 0.00297 -0.00524 3 R3 0.00133 -0.00320 -0.00113 0.00384 4 R4 -0.38852 0.57394 0.00042 0.00817 5 R5 -0.08959 0.11658 0.00087 0.00992 6 R6 0.00120 -0.00194 0.00018 0.01256 7 R7 0.05744 -0.16043 0.00007 0.01604 8 R8 0.00121 -0.00070 -0.00009 0.01922 9 R9 0.04788 -0.02189 0.00018 0.02175 10 R10 0.00134 -0.00249 -0.00019 0.02413 11 R11 -0.42204 0.60090 -0.00004 0.02808 12 R12 0.00666 -0.01260 0.00005 0.03327 13 R13 0.00225 0.00139 0.00007 0.03457 14 R14 0.00231 0.00216 -0.00009 0.03543 15 R15 0.00226 0.00233 -0.00016 0.03972 16 R16 0.00225 0.00280 -0.00016 0.04311 17 R17 0.00321 -0.01724 -0.00008 0.04823 18 R18 0.01711 -0.01242 -0.00012 0.05005 19 R19 -0.00126 0.00298 -0.00003 0.05198 20 R20 0.10478 -0.13974 0.00016 0.06542 21 R21 0.00087 -0.00622 -0.00026 0.07029 22 R22 -0.01706 -0.01160 -0.00042 0.07377 23 R23 0.00094 -0.01291 0.00026 0.07591 24 R24 -0.00110 -0.00823 0.00043 0.07735 25 R25 -0.00158 0.00294 0.00021 0.08743 26 A1 -0.00458 0.02927 -0.00021 0.08908 27 A2 -0.01975 -0.01420 -0.00090 0.09005 28 A3 0.00293 -0.03270 -0.00079 0.09366 29 A4 0.03062 0.01954 0.00038 0.10501 30 A5 -0.01809 -0.02148 0.00064 0.10577 31 A6 -0.00427 -0.03870 -0.00054 0.12007 32 A7 0.03994 0.01647 0.00019 0.13484 33 A8 -0.02246 0.00453 0.00033 0.14607 34 A9 -0.01802 -0.02086 0.00020 0.14880 35 A10 -0.03753 -0.00073 -0.00017 0.15767 36 A11 0.01611 -0.02706 -0.00058 0.16192 37 A12 0.02034 0.02331 -0.00009 0.20452 38 A13 0.00956 0.03436 -0.00042 0.23665 39 A14 0.02372 0.01987 -0.00040 0.25076 40 A15 -0.02538 -0.03191 -0.00114 0.25643 41 A16 -0.02470 -0.01248 -0.00254 0.26887 42 A17 -0.00791 -0.03568 0.00151 0.29489 43 A18 0.01408 -0.03165 0.00462 0.31864 44 A19 0.03619 0.02427 0.00137 0.32712 45 A20 -0.01884 -0.00742 0.00129 0.35354 46 A21 -0.00238 -0.01124 0.00001 0.36967 47 A22 -0.00841 0.00143 0.00030 0.37138 48 A23 -0.01173 -0.01268 0.00037 0.37215 49 A24 0.00356 0.00402 0.00012 0.37231 50 A25 -0.03428 -0.00333 0.00088 0.37243 51 A26 0.01674 0.01146 0.00033 0.37252 52 A27 0.00419 -0.00745 -0.00045 0.37262 53 A28 0.00774 0.00924 0.00066 0.37453 54 A29 0.01303 -0.00690 0.00007 0.37521 55 A30 -0.00577 -0.00364 -0.00177 0.38019 56 A31 0.00788 -0.00467 -0.00179 0.38949 57 A32 -0.00073 -0.00060 -0.00069 0.39156 58 A33 -0.00723 0.00550 0.00086 0.44847 59 A34 0.04758 -0.04977 -0.00086 0.45561 60 A35 0.03205 -0.02327 -0.00504 0.54894 61 A36 -0.06391 -0.02881 0.00054 0.59940 62 A37 -0.03568 0.01812 0.00860 1.04131 63 A38 0.01092 0.00555 -0.01290 1.04841 64 A39 0.02240 0.02383 0.000001000.00000 65 A40 0.01800 -0.03031 0.000001000.00000 66 A41 -0.04721 -0.02086 0.000001000.00000 67 A42 0.03240 -0.06681 0.000001000.00000 68 A43 0.01588 0.01858 0.000001000.00000 69 A44 -0.02060 0.02994 0.000001000.00000 70 A45 -0.00125 0.01783 0.000001000.00000 71 A46 -0.01124 -0.00950 0.000001000.00000 72 A47 0.00920 0.01539 0.000001000.00000 73 A48 0.00227 -0.00553 0.000001000.00000 74 A49 0.02297 -0.02166 0.000001000.00000 75 D1 0.06488 -0.08285 0.000001000.00000 76 D2 0.05985 -0.08411 0.000001000.00000 77 D3 0.09038 0.02479 0.000001000.00000 78 D4 0.08535 0.02353 0.000001000.00000 79 D5 0.08491 -0.04221 0.000001000.00000 80 D6 0.07987 -0.04347 0.000001000.00000 81 D7 0.00753 0.08512 0.000001000.00000 82 D8 0.00932 0.06660 0.000001000.00000 83 D9 0.00528 0.06905 0.000001000.00000 84 D10 -0.00621 -0.00889 0.000001000.00000 85 D11 -0.00442 -0.02741 0.000001000.00000 86 D12 -0.00847 -0.02496 0.000001000.00000 87 D13 -0.00130 0.04072 0.000001000.00000 88 D14 0.00049 0.02221 0.000001000.00000 89 D15 -0.00355 0.02466 0.000001000.00000 90 D16 -0.13011 0.02578 0.000001000.00000 91 D17 -0.11551 0.02878 0.000001000.00000 92 D18 -0.12277 0.02165 0.000001000.00000 93 D19 -0.12380 0.00586 0.000001000.00000 94 D20 -0.10921 0.00885 0.000001000.00000 95 D21 -0.11646 0.00172 0.000001000.00000 96 D22 -0.15007 0.00189 0.000001000.00000 97 D23 -0.13547 0.00488 0.000001000.00000 98 D24 -0.14273 -0.00224 0.000001000.00000 99 D25 -0.08733 -0.00916 0.000001000.00000 100 D26 -0.09342 -0.03932 0.000001000.00000 101 D27 -0.08181 -0.01059 0.000001000.00000 102 D28 -0.08790 -0.04076 0.000001000.00000 103 D29 0.08543 0.10243 0.000001000.00000 104 D30 0.06917 -0.00300 0.000001000.00000 105 D31 0.06322 0.04920 0.000001000.00000 106 D32 0.09196 0.13739 0.000001000.00000 107 D33 0.07569 0.03197 0.000001000.00000 108 D34 0.06974 0.08416 0.000001000.00000 109 D35 -0.00922 -0.08833 0.000001000.00000 110 D36 -0.00799 -0.07429 0.000001000.00000 111 D37 -0.01498 -0.07976 0.000001000.00000 112 D38 0.01790 0.02115 0.000001000.00000 113 D39 0.01913 0.03518 0.000001000.00000 114 D40 0.01213 0.02971 0.000001000.00000 115 D41 0.02282 -0.03855 0.000001000.00000 116 D42 0.02405 -0.02451 0.000001000.00000 117 D43 0.01705 -0.02998 0.000001000.00000 118 D44 -0.11581 0.00778 0.000001000.00000 119 D45 -0.11968 0.00824 0.000001000.00000 120 D46 -0.12223 0.00896 0.000001000.00000 121 D47 -0.11324 0.02926 0.000001000.00000 122 D48 -0.11710 0.02972 0.000001000.00000 123 D49 -0.11966 0.03045 0.000001000.00000 124 D50 -0.13729 -0.00043 0.000001000.00000 125 D51 -0.14116 0.00003 0.000001000.00000 126 D52 -0.14371 0.00076 0.000001000.00000 127 D53 -0.00891 0.00366 0.000001000.00000 128 D54 -0.00593 0.02341 0.000001000.00000 129 D55 -0.00090 0.02030 0.000001000.00000 130 D56 -0.00429 -0.00541 0.000001000.00000 131 D57 -0.00131 0.01435 0.000001000.00000 132 D58 0.00372 0.01123 0.000001000.00000 133 D59 0.00315 -0.00364 0.000001000.00000 134 D60 0.00613 0.01612 0.000001000.00000 135 D61 0.01116 0.01300 0.000001000.00000 136 D62 -0.10537 -0.01045 0.000001000.00000 137 D63 -0.06130 -0.04967 0.000001000.00000 138 D64 -0.06121 0.05339 0.000001000.00000 139 D65 -0.11381 0.01402 0.000001000.00000 140 D66 -0.06973 -0.02520 0.000001000.00000 141 D67 -0.06964 0.07786 0.000001000.00000 142 D68 0.12148 0.06145 0.000001000.00000 143 D69 0.12813 0.04211 0.000001000.00000 144 D70 0.06896 -0.01006 0.000001000.00000 145 D71 0.03035 -0.03873 0.000001000.00000 146 D72 0.02112 0.08888 0.000001000.00000 147 D73 0.01703 0.04737 0.000001000.00000 148 D74 -0.02158 0.01870 0.000001000.00000 149 D75 -0.03081 0.14631 0.000001000.00000 150 D76 0.02177 -0.05557 0.000001000.00000 151 D77 -0.01684 -0.08424 0.000001000.00000 152 D78 -0.02607 0.04338 0.000001000.00000 153 D79 0.10362 -0.01728 0.000001000.00000 154 D80 0.12020 0.00878 0.000001000.00000 155 D81 0.09767 0.01823 0.000001000.00000 156 D82 0.11425 0.04429 0.000001000.00000 157 D83 0.11388 -0.10347 0.000001000.00000 158 D84 0.13046 -0.07741 0.000001000.00000 159 D85 -0.13613 -0.04910 0.000001000.00000 160 D86 -0.14933 -0.06993 0.000001000.00000 RFO step: Lambda0=2.916355603D-07 Lambda=-6.69367347D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09354877 RMS(Int)= 0.00304142 Iteration 2 RMS(Cart)= 0.00399445 RMS(Int)= 0.00102430 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00102430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 -0.00090 0.00000 -0.00893 -0.00865 2.62863 R2 2.81163 0.00233 0.00000 0.01597 0.01591 2.82754 R3 2.08315 0.00041 0.00000 0.00161 0.00161 2.08477 R4 4.10922 -0.00010 0.00000 -0.00227 -0.00259 4.10662 R5 2.63544 0.00122 0.00000 0.01509 0.01555 2.65099 R6 2.07753 0.00014 0.00000 0.00092 0.00092 2.07845 R7 2.64241 -0.00222 0.00000 -0.02185 -0.02170 2.62071 R8 2.07756 -0.00010 0.00000 -0.00019 -0.00019 2.07737 R9 2.81865 -0.00197 0.00000 -0.01378 -0.01355 2.80510 R10 2.08364 -0.00057 0.00000 -0.00245 -0.00245 2.08120 R11 4.08653 -0.00023 0.00000 0.01230 0.01223 4.09876 R12 2.88194 -0.00239 0.00000 -0.02023 -0.02003 2.86191 R13 2.12575 -0.00120 0.00000 -0.00684 -0.00684 2.11890 R14 2.12830 -0.00032 0.00000 -0.00142 -0.00142 2.12688 R15 2.12604 -0.00028 0.00000 -0.00261 -0.00261 2.12343 R16 2.12561 0.00054 0.00000 0.00542 0.00542 2.13103 R17 2.80591 0.00106 0.00000 0.01167 0.01189 2.81781 R18 2.66635 -0.00168 0.00000 -0.00803 -0.00804 2.65831 R19 2.32016 -0.01586 0.00000 -0.04086 -0.04086 2.27930 R20 2.66444 0.00129 0.00000 0.00611 0.00560 2.67004 R21 2.06225 0.00060 0.00000 0.00417 0.00417 2.06642 R22 2.80987 0.00273 0.00000 0.01146 0.01133 2.82120 R23 2.06534 0.00045 0.00000 0.00074 0.00074 2.06608 R24 2.66062 0.00234 0.00000 0.00894 0.00871 2.66933 R25 2.30499 0.00226 0.00000 0.00337 0.00337 2.30836 A1 2.10120 -0.00077 0.00000 -0.01426 -0.01418 2.08702 A2 2.11207 -0.00006 0.00000 -0.01666 -0.01666 2.09542 A3 1.58154 0.00025 0.00000 0.03942 0.03868 1.62022 A4 2.00682 0.00078 0.00000 0.02527 0.02532 2.03215 A5 1.75626 -0.00001 0.00000 -0.01792 -0.01914 1.73712 A6 1.71147 -0.00017 0.00000 -0.00997 -0.00802 1.70345 A7 2.05875 -0.00034 0.00000 0.00192 0.00127 2.06003 A8 2.10820 -0.00004 0.00000 -0.00282 -0.00256 2.10564 A9 2.10221 0.00041 0.00000 0.00376 0.00385 2.10606 A10 2.06217 0.00029 0.00000 -0.00086 -0.00161 2.06056 A11 2.10200 0.00004 0.00000 0.00186 0.00203 2.10404 A12 2.10831 -0.00034 0.00000 -0.00262 -0.00224 2.10607 A13 2.08020 -0.00011 0.00000 0.00886 0.00869 2.08888 A14 2.09022 0.00024 0.00000 0.01754 0.01760 2.10782 A15 1.64954 0.00013 0.00000 -0.01234 -0.01316 1.63639 A16 2.03450 -0.00024 0.00000 -0.01787 -0.01783 2.01667 A17 1.72668 0.00035 0.00000 0.00430 0.00331 1.72999 A18 1.70774 -0.00022 0.00000 -0.01150 -0.00997 1.69778 A19 1.96916 0.00119 0.00000 0.01809 0.01665 1.98580 A20 1.92857 -0.00026 0.00000 -0.00600 -0.00544 1.92312 A21 1.87175 -0.00032 0.00000 0.00210 0.00242 1.87417 A22 1.92357 -0.00051 0.00000 -0.00503 -0.00497 1.91860 A23 1.90703 -0.00034 0.00000 -0.00547 -0.00475 1.90228 A24 1.85970 0.00020 0.00000 -0.00483 -0.00508 1.85462 A25 1.98659 -0.00046 0.00000 -0.00450 -0.00621 1.98038 A26 1.91388 0.00071 0.00000 0.01876 0.01923 1.93311 A27 1.87355 0.00056 0.00000 0.00449 0.00498 1.87854 A28 1.91962 -0.00036 0.00000 -0.00265 -0.00246 1.91716 A29 1.90858 -0.00018 0.00000 -0.01147 -0.01067 1.89792 A30 1.85660 -0.00023 0.00000 -0.00472 -0.00509 1.85150 A31 1.89758 0.00186 0.00000 0.01073 0.01093 1.90851 A32 2.35344 0.00014 0.00000 0.00202 0.00185 2.35529 A33 2.03212 -0.00200 0.00000 -0.01259 -0.01275 2.01937 A34 1.66783 0.00100 0.00000 0.07042 0.07238 1.74022 A35 1.85740 -0.00017 0.00000 0.01753 0.01259 1.86999 A36 1.61633 -0.00048 0.00000 -0.05069 -0.04859 1.56773 A37 1.87412 -0.00057 0.00000 -0.00810 -0.00858 1.86555 A38 2.11379 0.00014 0.00000 -0.01207 -0.01189 2.10190 A39 2.19269 0.00033 0.00000 0.00699 0.00723 2.19992 A40 1.87852 -0.00014 0.00000 0.00347 -0.00123 1.87729 A41 1.80805 0.00040 0.00000 -0.05496 -0.05328 1.75477 A42 1.53313 0.00001 0.00000 0.02765 0.02990 1.56303 A43 1.86219 -0.00056 0.00000 0.00131 0.00179 1.86398 A44 2.20290 0.00014 0.00000 -0.00747 -0.00748 2.19542 A45 2.08395 0.00033 0.00000 0.01626 0.01598 2.09993 A46 1.90480 0.00002 0.00000 0.00061 0.00030 1.90510 A47 2.35322 0.00013 0.00000 -0.00204 -0.00195 2.35127 A48 2.02503 -0.00014 0.00000 0.00170 0.00178 2.02681 A49 1.88557 -0.00075 0.00000 -0.00423 -0.00440 1.88117 D1 0.59034 -0.00011 0.00000 0.00330 0.00351 0.59385 D2 -2.72963 0.00008 0.00000 0.02169 0.02087 -2.70876 D3 -2.94404 -0.00009 0.00000 -0.00804 -0.00680 -2.95084 D4 0.01917 0.00010 0.00000 0.01034 0.01056 0.02973 D5 -1.20235 -0.00014 0.00000 0.00248 0.00496 -1.19740 D6 1.76086 0.00005 0.00000 0.02087 0.02231 1.78317 D7 -0.49249 -0.00027 0.00000 -0.06894 -0.06881 -0.56130 D8 -2.65102 -0.00001 0.00000 -0.07663 -0.07587 -2.72689 D9 1.62217 -0.00041 0.00000 -0.08311 -0.08266 1.53951 D10 3.01943 -0.00014 0.00000 -0.04985 -0.05025 2.96918 D11 0.86090 0.00013 0.00000 -0.05754 -0.05731 0.80359 D12 -1.14910 -0.00027 0.00000 -0.06402 -0.06410 -1.21320 D13 1.20132 -0.00018 0.00000 -0.03683 -0.03833 1.16298 D14 -0.95721 0.00008 0.00000 -0.04452 -0.04540 -1.00261 D15 -2.96721 -0.00031 0.00000 -0.05100 -0.05219 -3.01939 D16 3.12432 -0.00087 0.00000 -0.11977 -0.11901 3.00532 D17 1.20495 -0.00058 0.00000 -0.13942 -0.13997 1.06498 D18 -1.03638 -0.00069 0.00000 -0.13121 -0.13164 -1.16802 D19 1.01047 -0.00014 0.00000 -0.11179 -0.11047 0.90000 D20 -0.90891 0.00016 0.00000 -0.13144 -0.13143 -1.04034 D21 3.13295 0.00005 0.00000 -0.12323 -0.12310 3.00985 D22 -1.03896 -0.00091 0.00000 -0.13087 -0.12997 -1.16893 D23 -2.95833 -0.00061 0.00000 -0.15052 -0.15093 -3.10927 D24 1.08352 -0.00072 0.00000 -0.14231 -0.14260 0.94092 D25 -0.02655 0.00008 0.00000 0.02690 0.02686 0.00031 D26 2.95965 -0.00002 0.00000 0.01500 0.01402 2.97367 D27 -2.99040 -0.00006 0.00000 0.00928 0.01018 -2.98022 D28 -0.00420 -0.00016 0.00000 -0.00263 -0.00266 -0.00686 D29 -0.60955 -0.00027 0.00000 0.00413 0.00373 -0.60582 D30 2.96067 0.00005 0.00000 -0.01368 -0.01485 2.94581 D31 1.18558 0.00018 0.00000 0.00368 0.00152 1.18710 D32 2.68802 -0.00021 0.00000 0.01566 0.01618 2.70421 D33 -0.02494 0.00012 0.00000 -0.00215 -0.00240 -0.02734 D34 -1.80003 0.00025 0.00000 0.01521 0.01397 -1.78606 D35 0.65486 0.00022 0.00000 -0.06619 -0.06618 0.58868 D36 2.81707 0.00022 0.00000 -0.06406 -0.06463 2.75243 D37 -1.44582 0.00014 0.00000 -0.07177 -0.07215 -1.51798 D38 -2.90197 0.00002 0.00000 -0.04065 -0.04037 -2.94234 D39 -0.73976 0.00002 0.00000 -0.03852 -0.03882 -0.77858 D40 1.28054 -0.00007 0.00000 -0.04623 -0.04634 1.23420 D41 -1.09591 -0.00011 0.00000 -0.05657 -0.05494 -1.15085 D42 1.06630 -0.00011 0.00000 -0.05444 -0.05340 1.01291 D43 3.08660 -0.00019 0.00000 -0.06215 -0.06091 3.02568 D44 -0.86709 -0.00060 0.00000 -0.13580 -0.13551 -1.00260 D45 -2.83525 -0.00010 0.00000 -0.11412 -0.11417 -2.94942 D46 1.35778 -0.00048 0.00000 -0.13281 -0.13235 1.22544 D47 1.23607 -0.00062 0.00000 -0.12872 -0.12898 1.10709 D48 -0.73209 -0.00012 0.00000 -0.10704 -0.10764 -0.83973 D49 -2.82224 -0.00050 0.00000 -0.12573 -0.12582 -2.94806 D50 -2.97716 -0.00084 0.00000 -0.14920 -0.14923 -3.12639 D51 1.33787 -0.00033 0.00000 -0.12752 -0.12789 1.20998 D52 -0.75228 -0.00072 0.00000 -0.14621 -0.14607 -0.89835 D53 -0.11059 0.00020 0.00000 0.09504 0.09522 -0.01537 D54 2.04483 0.00051 0.00000 0.11435 0.11404 2.15887 D55 -2.20560 -0.00008 0.00000 0.10046 0.10043 -2.10517 D56 -2.27555 0.00007 0.00000 0.09350 0.09398 -2.18157 D57 -0.12013 0.00038 0.00000 0.11282 0.11280 -0.00733 D58 1.91263 -0.00021 0.00000 0.09892 0.09919 2.01182 D59 1.96976 0.00032 0.00000 0.10547 0.10569 2.07545 D60 -2.15801 0.00064 0.00000 0.12479 0.12451 -2.03350 D61 -0.12525 0.00004 0.00000 0.11089 0.11090 -0.01435 D62 -1.87742 0.00010 0.00000 -0.04089 -0.03760 -1.91502 D63 0.02765 0.00016 0.00000 0.00185 0.00116 0.02881 D64 2.72257 0.00002 0.00000 -0.02263 -0.02224 2.70034 D65 1.25210 0.00014 0.00000 -0.02236 -0.01965 1.23245 D66 -3.12601 0.00020 0.00000 0.02038 0.01911 -3.10690 D67 -0.43109 0.00006 0.00000 -0.00410 -0.00429 -0.43538 D68 -0.01302 -0.00012 0.00000 -0.01590 -0.01487 -0.02789 D69 3.13813 -0.00017 0.00000 -0.03064 -0.02904 3.10908 D70 -0.19123 0.00062 0.00000 0.15449 0.15482 -0.03641 D71 1.74013 0.00075 0.00000 0.09407 0.09473 1.83486 D72 -1.94685 0.00065 0.00000 0.11858 0.11978 -1.82707 D73 -1.96142 -0.00023 0.00000 0.07268 0.07246 -1.88897 D74 -0.03007 -0.00009 0.00000 0.01226 0.01236 -0.01770 D75 2.56614 -0.00019 0.00000 0.03677 0.03742 2.60356 D76 1.65257 0.00000 0.00000 0.10508 0.10417 1.75674 D77 -2.69926 0.00013 0.00000 0.04466 0.04408 -2.65518 D78 -0.10305 0.00004 0.00000 0.06916 0.06913 -0.03392 D79 2.00302 -0.00016 0.00000 -0.04159 -0.04464 1.95838 D80 -1.15705 -0.00004 0.00000 -0.02163 -0.02410 -1.18115 D81 0.02305 0.00004 0.00000 -0.02225 -0.02174 0.00130 D82 -3.13702 0.00016 0.00000 -0.00228 -0.00120 -3.13823 D83 -2.61744 0.00018 0.00000 -0.03636 -0.03674 -2.65418 D84 0.50567 0.00030 0.00000 -0.01639 -0.01620 0.48947 D85 -0.00575 0.00004 0.00000 0.02349 0.02248 0.01673 D86 -3.13276 -0.00005 0.00000 0.00778 0.00626 -3.12649 Item Value Threshold Converged? Maximum Force 0.015862 0.000450 NO RMS Force 0.001427 0.000300 NO Maximum Displacement 0.400625 0.001800 NO RMS Displacement 0.093370 0.001200 NO Predicted change in Energy=-4.070890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.315569 -0.832731 0.983256 2 6 0 -3.056370 -0.878654 0.394004 3 6 0 -2.443000 0.336253 0.053783 4 6 0 -3.127767 1.511285 0.325201 5 6 0 -4.607072 1.544126 0.206874 6 6 0 -5.278940 0.240427 0.584425 7 1 0 -2.496960 -1.824077 0.339721 8 1 0 -4.751458 -1.743754 1.427231 9 1 0 -2.623505 2.487489 0.250009 10 1 0 -5.025983 2.382304 0.822688 11 1 0 -4.853406 1.786371 -0.864283 12 1 0 -6.032743 0.421345 1.397866 13 1 0 -5.862298 -0.137079 -0.303759 14 1 0 -1.391546 0.361087 -0.266039 15 6 0 -4.828420 0.343144 3.511691 16 6 0 -3.543903 0.040117 2.817695 17 6 0 -2.959860 1.280279 2.475287 18 6 0 -3.900758 2.342823 2.938433 19 8 0 -5.022075 1.736033 3.546505 20 1 0 -3.005778 -0.888062 3.029003 21 1 0 -1.888096 1.484562 2.404972 22 8 0 -3.903874 3.563789 2.901468 23 8 0 -5.693722 -0.318388 4.029791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391010 0.000000 3 C 2.395194 1.402844 0.000000 4 C 2.708934 2.391995 1.386822 0.000000 5 C 2.517378 2.882630 2.483062 1.484393 0.000000 6 C 1.496268 2.495680 2.886749 2.511936 1.514458 7 H 2.168927 1.099869 2.179839 3.394521 3.976810 8 H 1.103212 2.165474 3.397317 3.800805 3.510025 9 H 3.797972 3.396914 2.167696 1.101321 2.196892 10 H 3.296501 3.833666 3.383687 2.146949 1.121274 11 H 3.249979 3.451809 2.959011 2.113853 1.125496 12 H 2.166401 3.399490 3.834065 3.282905 2.170631 13 H 2.129016 2.984969 3.470371 3.254283 2.159350 14 H 3.396446 2.178131 1.099299 2.164944 3.458733 15 C 2.835257 3.788525 4.200881 3.796115 3.523232 16 C 2.173131 2.637443 2.989798 2.924044 3.195114 17 C 2.920430 3.000340 2.649907 2.168969 2.815779 18 C 3.752190 4.191065 3.804285 2.849202 2.932270 19 O 3.697019 4.543000 4.561811 3.743757 3.370784 20 H 2.429752 2.635501 3.266129 3.616945 4.055131 21 H 3.644688 3.315667 2.674812 2.421352 3.496857 22 O 4.814397 5.171164 4.545377 3.384120 3.440111 23 O 3.383080 4.526419 5.177295 4.863725 4.389130 6 7 8 9 10 6 C 0.000000 7 H 3.472963 0.000000 8 H 2.219354 2.504374 0.000000 9 H 3.494633 4.314356 4.880313 0.000000 10 H 2.169883 4.931821 4.179138 2.472029 0.000000 11 H 2.160967 4.476360 4.209894 2.589532 1.797440 12 H 1.123671 4.320111 2.515991 4.148425 2.278104 13 H 1.127692 3.819101 2.609922 4.205330 2.883678 14 H 3.981166 2.522663 4.311209 2.511098 4.298811 15 C 2.963512 4.493767 2.950600 4.483128 3.380524 16 C 2.835132 3.272868 2.563937 3.664666 3.415034 17 C 3.167772 3.796306 3.667836 2.553889 2.866078 18 C 3.443952 5.107544 4.439317 2.979921 2.396678 19 O 3.328173 5.416092 4.083317 4.145444 2.799439 20 H 3.523735 2.892621 2.518984 4.388996 4.432194 21 H 4.044760 3.947539 4.424573 2.488082 3.627106 22 O 4.278344 6.129523 5.573310 3.134964 2.641281 23 O 3.514949 5.109110 3.113334 5.620137 4.245601 11 12 13 14 15 11 H 0.000000 12 H 2.893346 0.000000 13 H 2.243148 1.799005 0.000000 14 H 3.791280 4.930813 4.498580 0.000000 15 C 4.607893 2.434084 3.982107 5.107217 0.000000 16 C 4.280323 2.890601 3.892278 3.774265 1.491120 17 C 3.872256 3.367671 4.261003 3.289284 2.333210 18 C 3.959523 3.257420 4.528726 4.526816 2.277696 19 O 4.414299 2.714130 4.363377 5.441205 1.406718 20 H 5.071882 3.679357 4.453199 3.876005 2.251861 21 H 4.424045 4.395770 5.075552 2.939907 3.342629 22 O 4.271031 4.082629 5.273076 5.157731 3.405835 23 O 5.393339 2.754845 4.340616 6.117561 1.206151 16 17 18 19 20 16 C 0.000000 17 C 1.412923 0.000000 18 C 2.333319 1.492914 0.000000 19 O 2.364802 2.368111 1.412550 0.000000 20 H 1.093501 2.238395 3.353776 3.349498 0.000000 21 H 2.235724 1.093323 2.252111 3.344871 2.695918 22 O 3.543002 2.507431 1.221529 2.237663 4.543327 23 O 2.493877 3.527920 3.389370 2.214797 2.924234 21 22 23 21 H 0.000000 22 O 2.938206 0.000000 23 O 4.513697 4.421309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336680 -1.373101 0.188805 2 6 0 -2.294356 -0.780516 -0.627655 3 6 0 -2.335634 0.620525 -0.685555 4 6 0 -1.419238 1.332144 0.074110 5 6 0 -0.997602 0.808842 1.397666 6 6 0 -0.937895 -0.702905 1.465765 7 1 0 -2.893817 -1.388558 -1.320939 8 1 0 -1.152013 -2.458906 0.125561 9 1 0 -1.286319 2.415534 -0.072544 10 1 0 -0.005708 1.243934 1.687660 11 1 0 -1.739343 1.180746 2.158093 12 1 0 0.089028 -1.030180 1.783502 13 1 0 -1.642169 -1.057400 2.272004 14 1 0 -2.963522 1.130792 -1.429761 15 6 0 1.457020 -1.126856 -0.227472 16 6 0 0.302901 -0.728113 -1.083305 17 6 0 0.279481 0.684387 -1.108763 18 6 0 1.405972 1.150185 -0.246878 19 8 0 2.083805 0.027061 0.276981 20 1 0 -0.054796 -1.391967 -1.875199 21 1 0 -0.073073 1.303149 -1.938337 22 8 0 1.839977 2.243015 0.084025 23 8 0 1.948458 -2.176912 0.105200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267714 0.8765600 0.6732370 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5427712844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999200 -0.031989 0.000434 0.024009 Ang= -4.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495307576503E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005285137 0.002147798 -0.000411646 2 6 0.003747752 0.003855181 -0.002469377 3 6 0.002306466 -0.009844709 0.000705806 4 6 -0.000082760 0.005873916 0.000627916 5 6 -0.002052365 0.003365639 -0.001560048 6 6 -0.000509847 -0.007525323 0.001197606 7 1 0.000502587 0.000825386 0.000055747 8 1 -0.000802429 0.001376128 -0.000227437 9 1 0.000977026 0.000758862 -0.000246572 10 1 -0.001030607 0.002008896 0.000749126 11 1 0.000032518 0.000645769 -0.001002878 12 1 0.000491228 -0.001166637 0.000845654 13 1 0.000617635 -0.001094987 0.001071855 14 1 0.000222611 -0.000836687 0.000130311 15 6 0.021511694 0.012679061 -0.013993350 16 6 0.001477548 0.004934110 0.000323625 17 6 -0.003129064 -0.002266165 0.003907423 18 6 -0.000106955 -0.000128541 -0.000328512 19 8 0.005343465 0.006103484 -0.002683612 20 1 -0.000497048 0.000812981 -0.000196269 21 1 -0.000752466 0.000088500 -0.000691337 22 8 0.000050223 -0.002879964 0.000445046 23 8 -0.023032074 -0.019732697 0.013750923 ------------------------------------------------------------------- Cartesian Forces: Max 0.023032074 RMS 0.005858731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033252776 RMS 0.002981020 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 29 31 33 34 35 36 39 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10015 -0.02488 0.00222 0.00685 0.00805 Eigenvalues --- 0.01209 0.01592 0.01883 0.02092 0.02259 Eigenvalues --- 0.02768 0.03285 0.03427 0.03502 0.03978 Eigenvalues --- 0.04234 0.04768 0.05014 0.05141 0.06406 Eigenvalues --- 0.06929 0.07334 0.07507 0.07640 0.08779 Eigenvalues --- 0.08891 0.09222 0.09539 0.10001 0.10567 Eigenvalues --- 0.11916 0.13566 0.14496 0.14913 0.15781 Eigenvalues --- 0.16259 0.20473 0.23669 0.25071 0.25850 Eigenvalues --- 0.27087 0.29533 0.32538 0.33327 0.35608 Eigenvalues --- 0.36975 0.37136 0.37210 0.37231 0.37234 Eigenvalues --- 0.37253 0.37268 0.37484 0.37523 0.38193 Eigenvalues --- 0.39015 0.39229 0.45225 0.45721 0.55588 Eigenvalues --- 0.59983 1.04440 1.086661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60212 0.56734 -0.16263 0.14676 -0.13423 R1 D32 R5 D83 D29 1 -0.13367 0.13362 0.12121 -0.10610 0.10146 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14597 -0.13367 -0.00102 -0.10015 2 R2 -0.05134 -0.03188 -0.00196 -0.02488 3 R3 -0.00039 -0.00292 0.00032 0.00222 4 R4 -0.40018 0.56734 0.00011 0.00685 5 R5 -0.08680 0.12121 0.00014 0.00805 6 R6 -0.00035 -0.00167 -0.00036 0.01209 7 R7 0.05835 -0.16263 -0.00003 0.01592 8 R8 -0.00035 -0.00032 0.00001 0.01883 9 R9 0.05226 -0.02727 -0.00017 0.02092 10 R10 -0.00037 -0.00332 0.00035 0.02259 11 R11 -0.43528 0.60212 -0.00011 0.02768 12 R12 0.00830 -0.01896 0.00010 0.03285 13 R13 -0.00061 0.00026 -0.00023 0.03427 14 R14 -0.00066 0.00065 0.00022 0.03502 15 R15 -0.00064 0.00266 -0.00013 0.03978 16 R16 -0.00068 0.00170 0.00044 0.04234 17 R17 0.00639 -0.01560 -0.00008 0.04768 18 R18 0.01901 -0.01431 0.00005 0.05014 19 R19 0.00062 -0.00560 -0.00007 0.05141 20 R20 0.10456 -0.13423 -0.00050 0.06406 21 R21 -0.00028 -0.00556 0.00072 0.06929 22 R22 -0.01508 -0.00813 -0.00083 0.07334 23 R23 -0.00028 -0.01258 -0.00011 0.07507 24 R24 0.00043 -0.00364 -0.00012 0.07640 25 R25 0.00044 0.00271 -0.00042 0.08779 26 A1 -0.00665 0.02948 -0.00068 0.08891 27 A2 -0.02345 -0.01109 0.00159 0.09222 28 A3 0.01011 -0.03770 -0.00042 0.09539 29 A4 0.03086 0.01856 -0.00024 0.10001 30 A5 -0.01728 -0.01888 -0.00039 0.10567 31 A6 0.00323 -0.03824 0.00002 0.11916 32 A7 0.04010 0.01225 -0.00003 0.13566 33 A8 -0.02195 0.00471 0.00095 0.14496 34 A9 -0.01820 -0.01707 0.00067 0.14913 35 A10 -0.04136 0.00302 -0.00020 0.15781 36 A11 0.01810 -0.02668 0.00089 0.16259 37 A12 0.02256 0.01923 0.00011 0.20473 38 A13 0.00506 0.03318 -0.00003 0.23669 39 A14 0.02302 0.01638 0.00088 0.25071 40 A15 -0.02101 -0.03063 0.00235 0.25850 41 A16 -0.02675 -0.00982 0.00385 0.27087 42 A17 -0.00262 -0.03586 -0.00151 0.29533 43 A18 0.02206 -0.03347 0.00367 0.32538 44 A19 0.03837 0.02185 -0.00866 0.33327 45 A20 -0.01765 -0.00760 -0.00496 0.35608 46 A21 -0.00535 -0.00887 -0.00032 0.36975 47 A22 -0.01146 0.00057 -0.00103 0.37136 48 A23 -0.01136 -0.01323 -0.00085 0.37210 49 A24 0.00562 0.00596 0.00005 0.37231 50 A25 -0.03900 0.00144 -0.00106 0.37234 51 A26 0.01469 0.01085 -0.00043 0.37253 52 A27 0.00833 -0.00624 0.00082 0.37268 53 A28 0.01016 0.00466 -0.00219 0.37484 54 A29 0.01264 -0.00904 -0.00021 0.37523 55 A30 -0.00463 -0.00267 -0.00433 0.38193 56 A31 0.01173 -0.00544 -0.00347 0.39015 57 A32 -0.00731 -0.00035 0.00182 0.39229 58 A33 -0.00439 0.00566 0.00419 0.45225 59 A34 0.06060 -0.05719 0.00127 0.45721 60 A35 0.02744 -0.02039 0.00992 0.55588 61 A36 -0.05710 -0.02322 -0.00090 0.59983 62 A37 -0.03901 0.02113 -0.00394 1.04440 63 A38 0.01002 0.00595 0.03310 1.08666 64 A39 0.01949 0.02227 0.000001000.00000 65 A40 0.01312 -0.03078 0.000001000.00000 66 A41 -0.04499 -0.01994 0.000001000.00000 67 A42 0.04779 -0.07396 0.000001000.00000 68 A43 0.01879 0.01421 0.000001000.00000 69 A44 -0.02863 0.03526 0.000001000.00000 70 A45 -0.00288 0.01838 0.000001000.00000 71 A46 -0.00991 -0.00799 0.000001000.00000 72 A47 0.00392 0.01439 0.000001000.00000 73 A48 0.00596 -0.00642 0.000001000.00000 74 A49 0.02094 -0.02014 0.000001000.00000 75 D1 0.08254 -0.08643 0.000001000.00000 76 D2 0.08064 -0.08880 0.000001000.00000 77 D3 0.09172 0.02150 0.000001000.00000 78 D4 0.08982 0.01913 0.000001000.00000 79 D5 0.09784 -0.04737 0.000001000.00000 80 D6 0.09594 -0.04974 0.000001000.00000 81 D7 0.00144 0.09123 0.000001000.00000 82 D8 0.00583 0.07550 0.000001000.00000 83 D9 -0.00123 0.07648 0.000001000.00000 84 D10 0.00447 -0.00606 0.000001000.00000 85 D11 0.00886 -0.02179 0.000001000.00000 86 D12 0.00180 -0.02082 0.000001000.00000 87 D13 0.00126 0.04307 0.000001000.00000 88 D14 0.00565 0.02735 0.000001000.00000 89 D15 -0.00141 0.02832 0.000001000.00000 90 D16 -0.11548 0.02222 0.000001000.00000 91 D17 -0.10535 0.02809 0.000001000.00000 92 D18 -0.11055 0.01805 0.000001000.00000 93 D19 -0.10821 0.00339 0.000001000.00000 94 D20 -0.09809 0.00926 0.000001000.00000 95 D21 -0.10329 -0.00079 0.000001000.00000 96 D22 -0.13704 -0.00130 0.000001000.00000 97 D23 -0.12692 0.00457 0.000001000.00000 98 D24 -0.13212 -0.00547 0.000001000.00000 99 D25 -0.09514 -0.00872 0.000001000.00000 100 D26 -0.09771 -0.03623 0.000001000.00000 101 D27 -0.09288 -0.00845 0.000001000.00000 102 D28 -0.09545 -0.03596 0.000001000.00000 103 D29 0.07650 0.10146 0.000001000.00000 104 D30 0.07896 -0.00768 0.000001000.00000 105 D31 0.06184 0.04774 0.000001000.00000 106 D32 0.07952 0.13362 0.000001000.00000 107 D33 0.08199 0.02448 0.000001000.00000 108 D34 0.06487 0.07989 0.000001000.00000 109 D35 0.00833 -0.08526 0.000001000.00000 110 D36 0.00785 -0.07426 0.000001000.00000 111 D37 0.00236 -0.07608 0.000001000.00000 112 D38 0.01687 0.02370 0.000001000.00000 113 D39 0.01639 0.03470 0.000001000.00000 114 D40 0.01090 0.03288 0.000001000.00000 115 D41 0.03339 -0.03602 0.000001000.00000 116 D42 0.03292 -0.02502 0.000001000.00000 117 D43 0.02743 -0.02684 0.000001000.00000 118 D44 -0.10243 0.00453 0.000001000.00000 119 D45 -0.10871 0.00718 0.000001000.00000 120 D46 -0.11131 0.00610 0.000001000.00000 121 D47 -0.10244 0.02550 0.000001000.00000 122 D48 -0.10872 0.02814 0.000001000.00000 123 D49 -0.11132 0.02706 0.000001000.00000 124 D50 -0.12535 -0.00112 0.000001000.00000 125 D51 -0.13163 0.00153 0.000001000.00000 126 D52 -0.13423 0.00045 0.000001000.00000 127 D53 -0.01843 -0.00271 0.000001000.00000 128 D54 -0.01998 0.01625 0.000001000.00000 129 D55 -0.01281 0.01052 0.000001000.00000 130 D56 -0.01451 -0.00922 0.000001000.00000 131 D57 -0.01606 0.00974 0.000001000.00000 132 D58 -0.00890 0.00401 0.000001000.00000 133 D59 -0.00834 -0.00914 0.000001000.00000 134 D60 -0.00989 0.00983 0.000001000.00000 135 D61 -0.00273 0.00409 0.000001000.00000 136 D62 -0.08998 -0.00801 0.000001000.00000 137 D63 -0.04811 -0.04628 0.000001000.00000 138 D64 -0.06155 0.05278 0.000001000.00000 139 D65 -0.09738 0.02176 0.000001000.00000 140 D66 -0.05551 -0.01651 0.000001000.00000 141 D67 -0.06895 0.08255 0.000001000.00000 142 D68 0.11297 0.06327 0.000001000.00000 143 D69 0.11876 0.03987 0.000001000.00000 144 D70 0.06642 -0.02284 0.000001000.00000 145 D71 0.02910 -0.05203 0.000001000.00000 146 D72 0.00638 0.08295 0.000001000.00000 147 D73 0.00324 0.04097 0.000001000.00000 148 D74 -0.03408 0.01178 0.000001000.00000 149 D75 -0.05680 0.14676 0.000001000.00000 150 D76 0.02241 -0.05957 0.000001000.00000 151 D77 -0.01491 -0.08877 0.000001000.00000 152 D78 -0.03763 0.04621 0.000001000.00000 153 D79 0.10772 -0.01094 0.000001000.00000 154 D80 0.12547 0.00384 0.000001000.00000 155 D81 0.10536 0.02612 0.000001000.00000 156 D82 0.12311 0.04091 0.000001000.00000 157 D83 0.13633 -0.10610 0.000001000.00000 158 D84 0.15408 -0.09132 0.000001000.00000 159 D85 -0.13493 -0.05527 0.000001000.00000 160 D86 -0.14898 -0.06694 0.000001000.00000 RFO step: Lambda0=1.034079845D-05 Lambda=-2.50490634D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05459625 RMS(Int)= 0.00249353 Iteration 2 RMS(Cart)= 0.00217168 RMS(Int)= 0.00067316 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00067312 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62863 0.00318 0.00000 0.00067 0.00067 2.62929 R2 2.82754 -0.00478 0.00000 -0.04384 -0.04330 2.78423 R3 2.08477 -0.00091 0.00000 -0.00491 -0.00491 2.07986 R4 4.10662 0.00042 0.00000 0.15223 0.15235 4.25897 R5 2.65099 -0.00519 0.00000 -0.02911 -0.02910 2.62189 R6 2.07845 -0.00046 0.00000 -0.00335 -0.00335 2.07510 R7 2.62071 0.00679 0.00000 0.02822 0.02823 2.64895 R8 2.07737 0.00016 0.00000 -0.00094 -0.00094 2.07643 R9 2.80510 0.00479 0.00000 0.02519 0.02493 2.83003 R10 2.08120 0.00114 0.00000 0.00698 0.00698 2.08817 R11 4.09876 0.00080 0.00000 -0.03213 -0.03245 4.06630 R12 2.86191 0.00614 0.00000 0.04435 0.04467 2.90658 R13 2.11890 0.00230 0.00000 0.00942 0.00942 2.12832 R14 2.12688 0.00109 0.00000 0.00718 0.00718 2.13406 R15 2.12343 0.00009 0.00000 -0.00301 -0.00301 2.12042 R16 2.13103 -0.00080 0.00000 0.00608 0.00608 2.13711 R17 2.81781 -0.00152 0.00000 -0.02385 -0.02379 2.79402 R18 2.65831 0.00425 0.00000 0.01462 0.01386 2.67217 R19 2.27930 0.03325 0.00000 0.06416 0.06416 2.34345 R20 2.67004 -0.00282 0.00000 -0.03478 -0.03434 2.63570 R21 2.06642 -0.00097 0.00000 -0.00726 -0.00726 2.05915 R22 2.82120 -0.00361 0.00000 -0.00532 -0.00490 2.81630 R23 2.06608 -0.00068 0.00000 0.00024 0.00024 2.06632 R24 2.66933 -0.00399 0.00000 -0.02508 -0.02561 2.64372 R25 2.30836 -0.00289 0.00000 0.00118 0.00118 2.30954 A1 2.08702 0.00130 0.00000 0.00027 -0.00017 2.08685 A2 2.09542 0.00016 0.00000 -0.00648 -0.00672 2.08870 A3 1.62022 -0.00085 0.00000 -0.00139 -0.00139 1.61884 A4 2.03215 -0.00144 0.00000 0.01918 0.01921 2.05135 A5 1.73712 0.00064 0.00000 -0.00950 -0.00929 1.72783 A6 1.70345 0.00024 0.00000 -0.02323 -0.02323 1.68022 A7 2.06003 0.00137 0.00000 0.01358 0.01312 2.07315 A8 2.10564 0.00013 0.00000 0.00960 0.00912 2.11476 A9 2.10606 -0.00154 0.00000 -0.01492 -0.01548 2.09058 A10 2.06056 -0.00051 0.00000 -0.00375 -0.00366 2.05690 A11 2.10404 -0.00060 0.00000 -0.01539 -0.01538 2.08866 A12 2.10607 0.00109 0.00000 0.01991 0.01983 2.12590 A13 2.08888 -0.00026 0.00000 0.00214 0.00229 2.09117 A14 2.10782 -0.00008 0.00000 0.01496 0.01380 2.12163 A15 1.63639 -0.00087 0.00000 0.04684 0.04725 1.68364 A16 2.01667 0.00049 0.00000 -0.02747 -0.02679 1.98988 A17 1.72999 0.00015 0.00000 -0.03878 -0.03982 1.69018 A18 1.69778 0.00036 0.00000 0.01743 0.01661 1.71439 A19 1.98580 -0.00259 0.00000 -0.00919 -0.01066 1.97515 A20 1.92312 0.00081 0.00000 0.00256 0.00307 1.92619 A21 1.87417 0.00058 0.00000 0.00733 0.00780 1.88197 A22 1.91860 0.00095 0.00000 0.01167 0.01197 1.93057 A23 1.90228 0.00099 0.00000 0.01418 0.01479 1.91707 A24 1.85462 -0.00062 0.00000 -0.02803 -0.02826 1.82636 A25 1.98038 0.00078 0.00000 -0.00160 -0.00248 1.97790 A26 1.93311 -0.00111 0.00000 0.00890 0.00896 1.94207 A27 1.87854 -0.00122 0.00000 -0.03171 -0.03158 1.84695 A28 1.91716 0.00043 0.00000 0.02373 0.02376 1.94092 A29 1.89792 0.00082 0.00000 0.00109 0.00105 1.89897 A30 1.85150 0.00027 0.00000 -0.00191 -0.00203 1.84948 A31 1.90851 -0.00311 0.00000 -0.01162 -0.01138 1.89713 A32 2.35529 -0.00048 0.00000 0.00653 0.00635 2.36164 A33 2.01937 0.00359 0.00000 0.00517 0.00499 2.02436 A34 1.74022 -0.00108 0.00000 0.01408 0.01417 1.75439 A35 1.86999 0.00078 0.00000 -0.00645 -0.00709 1.86291 A36 1.56773 -0.00019 0.00000 -0.07756 -0.07695 1.49078 A37 1.86555 0.00108 0.00000 0.01330 0.01352 1.87906 A38 2.10190 -0.00036 0.00000 0.01336 0.01193 2.11383 A39 2.19992 -0.00055 0.00000 0.01292 0.01063 2.21056 A40 1.87729 0.00022 0.00000 0.00736 0.00683 1.88412 A41 1.75477 -0.00071 0.00000 0.03138 0.03165 1.78642 A42 1.56303 -0.00004 0.00000 0.08309 0.08486 1.64789 A43 1.86398 0.00110 0.00000 -0.00113 -0.00206 1.86192 A44 2.19542 -0.00030 0.00000 -0.03389 -0.03716 2.15826 A45 2.09993 -0.00061 0.00000 -0.03224 -0.03708 2.06285 A46 1.90510 0.00006 0.00000 0.00008 0.00077 1.90588 A47 2.35127 0.00012 0.00000 -0.00266 -0.00321 2.34806 A48 2.02681 -0.00018 0.00000 0.00253 0.00195 2.02876 A49 1.88117 0.00088 0.00000 -0.00112 -0.00150 1.87967 D1 0.59385 0.00070 0.00000 0.01767 0.01746 0.61131 D2 -2.70876 0.00026 0.00000 0.07383 0.07420 -2.63456 D3 -2.95084 0.00043 0.00000 0.05843 0.05792 -2.89292 D4 0.02973 -0.00001 0.00000 0.11459 0.11466 0.14439 D5 -1.19740 0.00023 0.00000 0.02950 0.02911 -1.16829 D6 1.78317 -0.00022 0.00000 0.08565 0.08585 1.86902 D7 -0.56130 -0.00006 0.00000 -0.06438 -0.06446 -0.62576 D8 -2.72689 -0.00035 0.00000 -0.10154 -0.10147 -2.82836 D9 1.53951 0.00062 0.00000 -0.08587 -0.08580 1.45371 D10 2.96918 -0.00013 0.00000 -0.09809 -0.09835 2.87083 D11 0.80359 -0.00042 0.00000 -0.13526 -0.13536 0.66823 D12 -1.21320 0.00055 0.00000 -0.11958 -0.11969 -1.33289 D13 1.16298 -0.00034 0.00000 -0.07164 -0.07169 1.09129 D14 -1.00261 -0.00063 0.00000 -0.10881 -0.10870 -1.11131 D15 -3.01939 0.00034 0.00000 -0.09313 -0.09304 -3.11243 D16 3.00532 0.00088 0.00000 0.02595 0.02626 3.03158 D17 1.06498 -0.00011 0.00000 0.00783 0.00808 1.07306 D18 -1.16802 0.00037 0.00000 0.02564 0.02515 -1.14287 D19 0.90000 -0.00036 0.00000 0.02748 0.02816 0.92817 D20 -1.04034 -0.00135 0.00000 0.00935 0.00998 -1.03036 D21 3.00985 -0.00087 0.00000 0.02717 0.02705 3.03690 D22 -1.16893 0.00092 0.00000 0.01591 0.01622 -1.15271 D23 -3.10927 -0.00007 0.00000 -0.00221 -0.00196 -3.11123 D24 0.94092 0.00041 0.00000 0.01560 0.01511 0.95603 D25 0.00031 0.00004 0.00000 0.01540 0.01536 0.01567 D26 2.97367 -0.00003 0.00000 0.02256 0.02265 2.99632 D27 -2.98022 0.00032 0.00000 -0.04314 -0.04290 -3.02312 D28 -0.00686 0.00025 0.00000 -0.03597 -0.03561 -0.04247 D29 -0.60582 0.00024 0.00000 0.01415 0.01480 -0.59102 D30 2.94581 -0.00028 0.00000 0.04955 0.05022 2.99603 D31 1.18710 -0.00015 0.00000 -0.00265 -0.00281 1.18429 D32 2.70421 0.00049 0.00000 0.01053 0.01095 2.71515 D33 -0.02734 -0.00004 0.00000 0.04593 0.04636 0.01902 D34 -1.78606 0.00009 0.00000 -0.00626 -0.00667 -1.79273 D35 0.58868 -0.00047 0.00000 -0.06825 -0.06811 0.52057 D36 2.75243 -0.00050 0.00000 -0.05766 -0.05786 2.69458 D37 -1.51798 -0.00049 0.00000 -0.08549 -0.08546 -1.60344 D38 -2.94234 -0.00009 0.00000 -0.09263 -0.09230 -3.03464 D39 -0.77858 -0.00011 0.00000 -0.08204 -0.08205 -0.86063 D40 1.23420 -0.00011 0.00000 -0.10987 -0.10966 1.12454 D41 -1.15085 0.00054 0.00000 -0.10060 -0.10018 -1.25103 D42 1.01291 0.00051 0.00000 -0.09000 -0.08993 0.92298 D43 3.02568 0.00051 0.00000 -0.11783 -0.11753 2.90815 D44 -1.00260 0.00037 0.00000 0.03763 0.03780 -0.96481 D45 -2.94942 -0.00062 0.00000 0.02350 0.02420 -2.92522 D46 1.22544 0.00008 0.00000 0.03565 0.03583 1.26127 D47 1.10709 -0.00007 0.00000 0.04374 0.04291 1.15000 D48 -0.83973 -0.00105 0.00000 0.02961 0.02931 -0.81042 D49 -2.94806 -0.00035 0.00000 0.04176 0.04094 -2.90712 D50 -3.12639 0.00056 0.00000 0.01073 0.01009 -3.11630 D51 1.20998 -0.00042 0.00000 -0.00340 -0.00351 1.20647 D52 -0.89835 0.00028 0.00000 0.00875 0.00812 -0.89023 D53 -0.01537 -0.00006 0.00000 0.08454 0.08439 0.06902 D54 2.15887 -0.00062 0.00000 0.11349 0.11337 2.27224 D55 -2.10517 0.00041 0.00000 0.12487 0.12486 -1.98031 D56 -2.18157 0.00004 0.00000 0.07885 0.07896 -2.10260 D57 -0.00733 -0.00052 0.00000 0.10780 0.10794 0.10061 D58 2.01182 0.00051 0.00000 0.11919 0.11943 2.13125 D59 2.07545 -0.00031 0.00000 0.09790 0.09775 2.17320 D60 -2.03350 -0.00087 0.00000 0.12685 0.12673 -1.90677 D61 -0.01435 0.00016 0.00000 0.13823 0.13823 0.12387 D62 -1.91502 -0.00103 0.00000 0.01145 0.01185 -1.90317 D63 0.02881 -0.00027 0.00000 0.01399 0.01407 0.04288 D64 2.70034 -0.00007 0.00000 0.09153 0.09176 2.79210 D65 1.23245 -0.00068 0.00000 -0.00587 -0.00563 1.22682 D66 -3.10690 0.00008 0.00000 -0.00333 -0.00341 -3.11032 D67 -0.43538 0.00028 0.00000 0.07421 0.07428 -0.36110 D68 -0.02789 0.00016 0.00000 -0.01666 -0.01644 -0.04434 D69 3.10908 -0.00012 0.00000 -0.00304 -0.00275 3.10634 D70 -0.03641 -0.00002 0.00000 -0.02506 -0.02535 -0.06176 D71 1.83486 -0.00026 0.00000 0.01289 0.01246 1.84732 D72 -1.82707 0.00000 0.00000 -0.12465 -0.12385 -1.95092 D73 -1.88897 0.00043 0.00000 -0.04369 -0.04391 -1.93287 D74 -0.01770 0.00019 0.00000 -0.00574 -0.00610 -0.02380 D75 2.60356 0.00045 0.00000 -0.14327 -0.14240 2.46115 D76 1.75674 0.00011 0.00000 -0.12703 -0.12767 1.62907 D77 -2.65518 -0.00013 0.00000 -0.08907 -0.08986 -2.74504 D78 -0.03392 0.00013 0.00000 -0.22661 -0.22617 -0.26009 D79 1.95838 0.00015 0.00000 0.01567 0.01552 1.97390 D80 -1.18115 0.00014 0.00000 0.04980 0.04980 -1.13135 D81 0.00130 -0.00016 0.00000 -0.00461 -0.00429 -0.00298 D82 -3.13823 -0.00018 0.00000 0.02952 0.03000 -3.10823 D83 -2.65418 -0.00047 0.00000 0.12517 0.12406 -2.53012 D84 0.48947 -0.00049 0.00000 0.15930 0.15835 0.64782 D85 0.01673 0.00002 0.00000 0.01329 0.01296 0.02969 D86 -3.12649 0.00003 0.00000 -0.01373 -0.01429 -3.14078 Item Value Threshold Converged? Maximum Force 0.033253 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.204269 0.001800 NO RMS Displacement 0.055014 0.001200 NO Predicted change in Energy=-9.374510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.331603 -0.848273 0.954088 2 6 0 -3.070689 -0.898799 0.368058 3 6 0 -2.439081 0.291728 0.038334 4 6 0 -3.104198 1.489691 0.334038 5 6 0 -4.598072 1.552453 0.249410 6 6 0 -5.278389 0.206624 0.552147 7 1 0 -2.534519 -1.850342 0.254478 8 1 0 -4.745992 -1.748057 1.433696 9 1 0 -2.606053 2.469982 0.224784 10 1 0 -4.995468 2.359049 0.927601 11 1 0 -4.871353 1.894465 -0.791578 12 1 0 -6.098413 0.327398 1.308479 13 1 0 -5.777418 -0.169702 -0.390349 14 1 0 -1.392582 0.277738 -0.296342 15 6 0 -4.799613 0.373637 3.556020 16 6 0 -3.536192 0.092427 2.841361 17 6 0 -2.975871 1.316000 2.474969 18 6 0 -3.918253 2.373737 2.937747 19 8 0 -5.015452 1.771105 3.562389 20 1 0 -3.006472 -0.849151 2.983425 21 1 0 -1.903637 1.527040 2.512467 22 8 0 -3.944032 3.593055 2.858634 23 8 0 -5.669753 -0.313120 4.111964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391362 0.000000 3 C 2.391620 1.387443 0.000000 4 C 2.712391 2.388967 1.401762 0.000000 5 C 2.516160 2.890607 2.509028 1.497585 0.000000 6 C 1.473353 2.475840 2.886679 2.533957 1.538095 7 H 2.173271 1.098095 2.155061 3.389201 3.979609 8 H 1.100615 2.159505 3.380768 3.793118 3.509669 9 H 3.810541 3.403689 2.192586 1.105013 2.193310 10 H 3.275414 3.825106 3.405837 2.164487 1.126261 11 H 3.295647 3.519867 3.028773 2.133938 1.129296 12 H 2.151607 3.399273 3.873661 3.356454 2.207580 13 H 2.087666 2.903987 3.397231 3.228688 2.183110 14 H 3.386638 2.154463 1.098801 2.189940 3.492550 15 C 2.912413 3.843354 4.237090 3.808041 3.516233 16 C 2.253751 2.704893 3.016676 2.902694 3.158714 17 C 2.972401 3.058333 2.697123 2.151795 2.764156 18 C 3.806194 4.246311 3.863847 2.867669 2.892027 19 O 3.759259 4.595023 4.609253 3.762225 3.346318 20 H 2.423670 2.616626 3.208909 3.535390 3.971867 21 H 3.737068 3.441685 2.816741 2.487628 3.518814 22 O 4.847979 5.209841 4.595403 3.391614 3.376370 23 O 3.471198 4.595105 5.234267 4.909677 4.421334 6 7 8 9 10 6 C 0.000000 7 H 3.442171 0.000000 8 H 2.209379 2.508312 0.000000 9 H 3.517291 4.321018 4.881870 0.000000 10 H 2.203166 4.922229 4.145683 2.493104 0.000000 11 H 2.195468 4.536364 4.270307 2.548685 1.785166 12 H 1.122080 4.307529 2.480370 4.238117 2.342896 13 H 1.130908 3.709008 2.623392 4.171796 2.956860 14 H 3.978000 2.477124 4.282783 2.559300 4.337128 15 C 3.046370 4.580056 3.001453 4.505941 3.299819 16 C 2.879026 3.386689 2.613908 3.655735 3.305986 17 C 3.198366 3.892441 3.688634 2.555734 2.749740 18 C 3.498204 5.192061 4.465031 3.015179 2.280635 19 O 3.402689 5.496561 4.121704 4.175314 2.699664 20 H 3.491042 2.944873 2.497121 4.334406 4.298263 21 H 4.120109 4.111355 4.468667 2.572162 3.572598 22 O 4.309095 6.196687 5.585791 3.160482 2.521344 23 O 3.618784 5.203167 3.175767 5.678212 4.211332 11 12 13 14 15 11 H 0.000000 12 H 2.893374 0.000000 13 H 2.289700 1.798935 0.000000 14 H 3.867934 4.972198 4.408608 0.000000 15 C 4.606481 2.596240 4.101848 5.143709 0.000000 16 C 4.269454 2.994981 3.941542 3.804547 1.478530 17 C 3.820707 3.476823 4.273877 3.356331 2.320075 18 C 3.878913 3.405160 4.582773 4.607771 2.271443 19 O 4.358097 2.887422 4.468945 5.499558 1.414052 20 H 5.025520 3.708073 4.418386 3.825100 2.244645 21 H 4.456349 4.526021 5.129469 3.116302 3.287250 22 O 4.131486 4.208189 5.298636 5.239761 3.403383 23 O 5.436506 2.907498 4.505884 6.170613 1.240103 16 17 18 19 20 16 C 0.000000 17 C 1.394752 0.000000 18 C 2.315089 1.490320 0.000000 19 O 2.350756 2.355736 1.398996 0.000000 20 H 1.089658 2.224262 3.349692 3.352154 0.000000 21 H 2.198072 1.093449 2.226305 3.293220 2.661641 22 O 3.524348 2.503900 1.222154 2.227715 4.541782 23 O 2.516145 3.548349 3.415514 2.252584 2.941767 21 22 23 21 H 0.000000 22 O 2.924288 0.000000 23 O 4.486447 4.450523 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398999 -1.357941 0.227167 2 6 0 -2.341003 -0.760621 -0.604533 3 6 0 -2.358839 0.622820 -0.708322 4 6 0 -1.406243 1.346677 0.022109 5 6 0 -0.954211 0.844939 1.358778 6 6 0 -1.005082 -0.687631 1.478679 7 1 0 -2.996698 -1.364201 -1.246070 8 1 0 -1.209809 -2.439265 0.147807 9 1 0 -1.275052 2.434952 -0.117544 10 1 0 0.079445 1.226785 1.591619 11 1 0 -1.615424 1.313096 2.145503 12 1 0 -0.036981 -1.096343 1.872124 13 1 0 -1.793240 -0.967741 2.239794 14 1 0 -2.999966 1.103661 -1.460061 15 6 0 1.466680 -1.138623 -0.243928 16 6 0 0.321990 -0.710670 -1.076148 17 6 0 0.309847 0.683913 -1.094136 18 6 0 1.441854 1.132667 -0.234930 19 8 0 2.101613 0.011366 0.279453 20 1 0 -0.109267 -1.374690 -1.824780 21 1 0 0.067686 1.276486 -1.980614 22 8 0 1.869217 2.221196 0.120212 23 8 0 1.958337 -2.228302 0.085810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260222 0.8599656 0.6607079 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9823919005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002513 0.001644 0.007142 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.453955681820E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008595568 -0.006822574 0.003818872 2 6 -0.006277346 -0.010187068 0.001384104 3 6 -0.000865499 0.019976117 0.002008986 4 6 -0.002546271 -0.001783360 -0.003202903 5 6 -0.001921361 -0.006988405 0.000032582 6 6 -0.002450932 0.013839859 -0.007645039 7 1 0.000929880 -0.001826212 0.003114618 8 1 -0.002112391 -0.000336451 0.000006232 9 1 0.001743594 -0.003244864 0.001201606 10 1 -0.000492097 -0.002691631 -0.001324957 11 1 0.000873790 -0.003699776 0.001578669 12 1 0.001881574 0.002227925 0.001564326 13 1 -0.000387370 0.002361376 0.000865764 14 1 0.000426619 0.002473248 -0.000089575 15 6 -0.033983848 -0.019687225 0.013432905 16 6 -0.003114779 -0.015369733 0.000347210 17 6 0.011857444 0.006914893 0.004778907 18 6 0.001051276 0.009837947 -0.005785509 19 8 -0.006301136 -0.006881059 0.006723151 20 1 0.000875167 -0.001275229 0.001584404 21 1 0.001910658 0.000935427 -0.008218843 22 8 0.001328293 -0.001302724 0.001878725 23 8 0.028979166 0.023529521 -0.018054237 ------------------------------------------------------------------- Cartesian Forces: Max 0.033983848 RMS 0.008799709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041457998 RMS 0.004246248 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10036 0.00103 0.00389 0.00802 0.00998 Eigenvalues --- 0.01216 0.01588 0.01870 0.02102 0.02251 Eigenvalues --- 0.02810 0.03302 0.03428 0.03536 0.04069 Eigenvalues --- 0.04276 0.04669 0.05036 0.05129 0.06480 Eigenvalues --- 0.06795 0.07258 0.07467 0.07725 0.08727 Eigenvalues --- 0.08902 0.09194 0.09352 0.10041 0.10712 Eigenvalues --- 0.11794 0.13715 0.14546 0.14994 0.15853 Eigenvalues --- 0.16367 0.20451 0.23667 0.25061 0.25905 Eigenvalues --- 0.27101 0.29543 0.32542 0.33614 0.35922 Eigenvalues --- 0.36993 0.37136 0.37210 0.37231 0.37234 Eigenvalues --- 0.37255 0.37272 0.37502 0.37525 0.38268 Eigenvalues --- 0.39052 0.39341 0.45305 0.45730 0.56210 Eigenvalues --- 0.60216 1.04441 1.110061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.60224 0.56980 -0.16376 0.14111 -0.13498 D32 R1 R5 D29 D83 1 0.13393 -0.13293 0.12053 0.10186 -0.10078 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14594 -0.13293 0.00185 -0.10036 2 R2 -0.05090 -0.03186 -0.00057 0.00103 3 R3 -0.00034 -0.00294 0.00213 0.00389 4 R4 -0.40166 0.56980 -0.00014 0.00802 5 R5 -0.08500 0.12053 0.00506 0.00998 6 R6 -0.00031 -0.00168 -0.00143 0.01216 7 R7 0.05917 -0.16376 -0.00078 0.01588 8 R8 -0.00032 -0.00038 0.00048 0.01870 9 R9 0.05069 -0.02721 -0.00068 0.02102 10 R10 -0.00039 -0.00327 0.00130 0.02251 11 R11 -0.43454 0.60224 -0.00194 0.02810 12 R12 0.00782 -0.01804 0.00290 0.03302 13 R13 -0.00063 0.00037 -0.00032 0.03428 14 R14 -0.00066 0.00073 -0.00061 0.03536 15 R15 -0.00058 0.00259 -0.00142 0.04069 16 R16 -0.00068 0.00192 0.00468 0.04276 17 R17 0.00610 -0.01542 0.00061 0.04669 18 R18 0.01871 -0.01343 -0.00009 0.05036 19 R19 0.00020 -0.00511 -0.00071 0.05129 20 R20 0.10410 -0.13498 -0.00488 0.06480 21 R21 -0.00022 -0.00566 0.00349 0.06795 22 R22 -0.01471 -0.00887 0.00131 0.07258 23 R23 -0.00026 -0.01247 0.00033 0.07467 24 R24 0.00077 -0.00397 -0.00196 0.07725 25 R25 0.00041 0.00272 -0.00197 0.08727 26 A1 -0.00680 0.02960 -0.00019 0.08902 27 A2 -0.02236 -0.01369 -0.00131 0.09194 28 A3 0.00944 -0.03758 -0.00010 0.09352 29 A4 0.02978 0.01798 -0.00059 0.10041 30 A5 -0.01571 -0.01986 -0.00200 0.10712 31 A6 0.00288 -0.03860 0.00168 0.11794 32 A7 0.04003 0.01377 0.00066 0.13715 33 A8 -0.02144 0.00478 0.00374 0.14546 34 A9 -0.01875 -0.01844 0.00043 0.14994 35 A10 -0.04018 0.00240 -0.00150 0.15853 36 A11 0.01766 -0.02654 -0.00346 0.16367 37 A12 0.02184 0.01991 0.00212 0.20451 38 A13 0.00387 0.03291 -0.00081 0.23667 39 A14 0.02333 0.01912 0.00036 0.25061 40 A15 -0.02035 -0.02992 -0.00422 0.25905 41 A16 -0.02597 -0.00953 -0.00459 0.27101 42 A17 -0.00150 -0.03628 0.00197 0.29543 43 A18 0.01971 -0.03433 -0.00273 0.32542 44 A19 0.03836 0.02013 0.01074 0.33614 45 A20 -0.01815 -0.00707 0.01239 0.35922 46 A21 -0.00551 -0.00854 0.00309 0.36993 47 A22 -0.01043 0.00111 -0.00035 0.37136 48 A23 -0.01279 -0.01254 0.00028 0.37210 49 A24 0.00590 0.00526 -0.00002 0.37231 50 A25 -0.03759 0.00246 -0.00005 0.37234 51 A26 0.01501 0.01038 0.00105 0.37255 52 A27 0.00772 -0.00698 -0.00164 0.37272 53 A28 0.01039 0.00462 0.00300 0.37502 54 A29 0.01090 -0.00949 -0.00050 0.37525 55 A30 -0.00438 -0.00261 0.00654 0.38268 56 A31 0.01154 -0.00450 0.00188 0.39052 57 A32 -0.00703 -0.00061 -0.00734 0.39341 58 A33 -0.00458 0.00536 -0.00526 0.45305 59 A34 0.05880 -0.05577 -0.00325 0.45730 60 A35 0.02756 -0.02093 -0.01901 0.56210 61 A36 -0.05602 -0.02426 0.01430 0.60216 62 A37 -0.03806 0.01937 0.00092 1.04441 63 A38 0.01154 0.00310 -0.04090 1.11006 64 A39 0.01905 0.01915 0.000001000.00000 65 A40 0.01447 -0.03013 0.000001000.00000 66 A41 -0.04476 -0.02039 0.000001000.00000 67 A42 0.04685 -0.07371 0.000001000.00000 68 A43 0.01820 0.01720 0.000001000.00000 69 A44 -0.03037 0.04027 0.000001000.00000 70 A45 -0.00337 0.02647 0.000001000.00000 71 A46 -0.00921 -0.00965 0.000001000.00000 72 A47 0.00356 0.01514 0.000001000.00000 73 A48 0.00519 -0.00591 0.000001000.00000 74 A49 0.02199 -0.01952 0.000001000.00000 75 D1 0.08332 -0.08636 0.000001000.00000 76 D2 0.08055 -0.08625 0.000001000.00000 77 D3 0.09136 0.02245 0.000001000.00000 78 D4 0.08860 0.02256 0.000001000.00000 79 D5 0.09716 -0.04612 0.000001000.00000 80 D6 0.09439 -0.04601 0.000001000.00000 81 D7 0.00278 0.08961 0.000001000.00000 82 D8 0.00645 0.07291 0.000001000.00000 83 D9 -0.00005 0.07480 0.000001000.00000 84 D10 0.00540 -0.01033 0.000001000.00000 85 D11 0.00907 -0.02703 0.000001000.00000 86 D12 0.00256 -0.02514 0.000001000.00000 87 D13 0.00285 0.04081 0.000001000.00000 88 D14 0.00652 0.02411 0.000001000.00000 89 D15 0.00001 0.02600 0.000001000.00000 90 D16 -0.11584 0.02281 0.000001000.00000 91 D17 -0.10670 0.03075 0.000001000.00000 92 D18 -0.11250 0.02091 0.000001000.00000 93 D19 -0.10853 0.00345 0.000001000.00000 94 D20 -0.09940 0.01139 0.000001000.00000 95 D21 -0.10520 0.00155 0.000001000.00000 96 D22 -0.13668 -0.00152 0.000001000.00000 97 D23 -0.12755 0.00642 0.000001000.00000 98 D24 -0.13335 -0.00342 0.000001000.00000 99 D25 -0.09552 -0.00809 0.000001000.00000 100 D26 -0.09814 -0.03498 0.000001000.00000 101 D27 -0.09256 -0.00959 0.000001000.00000 102 D28 -0.09519 -0.03648 0.000001000.00000 103 D29 0.07539 0.10186 0.000001000.00000 104 D30 0.07868 -0.00726 0.000001000.00000 105 D31 0.06215 0.04870 0.000001000.00000 106 D32 0.07866 0.13393 0.000001000.00000 107 D33 0.08195 0.02480 0.000001000.00000 108 D34 0.06541 0.08077 0.000001000.00000 109 D35 0.00739 -0.08748 0.000001000.00000 110 D36 0.00815 -0.07649 0.000001000.00000 111 D37 0.00278 -0.07858 0.000001000.00000 112 D38 0.01574 0.01986 0.000001000.00000 113 D39 0.01650 0.03085 0.000001000.00000 114 D40 0.01113 0.02877 0.000001000.00000 115 D41 0.03133 -0.03803 0.000001000.00000 116 D42 0.03209 -0.02704 0.000001000.00000 117 D43 0.02672 -0.02912 0.000001000.00000 118 D44 -0.10325 0.00608 0.000001000.00000 119 D45 -0.10918 0.00703 0.000001000.00000 120 D46 -0.10993 0.00572 0.000001000.00000 121 D47 -0.10383 0.02622 0.000001000.00000 122 D48 -0.10976 0.02717 0.000001000.00000 123 D49 -0.11051 0.02586 0.000001000.00000 124 D50 -0.12694 0.00157 0.000001000.00000 125 D51 -0.13287 0.00252 0.000001000.00000 126 D52 -0.13361 0.00121 0.000001000.00000 127 D53 -0.01893 0.00099 0.000001000.00000 128 D54 -0.02012 0.02074 0.000001000.00000 129 D55 -0.01295 0.01449 0.000001000.00000 130 D56 -0.01560 -0.00561 0.000001000.00000 131 D57 -0.01678 0.01413 0.000001000.00000 132 D58 -0.00961 0.00789 0.000001000.00000 133 D59 -0.00930 -0.00531 0.000001000.00000 134 D60 -0.01048 0.01444 0.000001000.00000 135 D61 -0.00331 0.00819 0.000001000.00000 136 D62 -0.09046 -0.00709 0.000001000.00000 137 D63 -0.04813 -0.04696 0.000001000.00000 138 D64 -0.06206 0.05487 0.000001000.00000 139 D65 -0.09794 0.02296 0.000001000.00000 140 D66 -0.05560 -0.01691 0.000001000.00000 141 D67 -0.06954 0.08493 0.000001000.00000 142 D68 0.11236 0.06348 0.000001000.00000 143 D69 0.11825 0.04000 0.000001000.00000 144 D70 0.06537 -0.02220 0.000001000.00000 145 D71 0.02892 -0.05065 0.000001000.00000 146 D72 0.00860 0.07729 0.000001000.00000 147 D73 0.00303 0.04162 0.000001000.00000 148 D74 -0.03342 0.01317 0.000001000.00000 149 D75 -0.05374 0.14111 0.000001000.00000 150 D76 0.02130 -0.06284 0.000001000.00000 151 D77 -0.01515 -0.09129 0.000001000.00000 152 D78 -0.03547 0.03665 0.000001000.00000 153 D79 0.10929 -0.01035 0.000001000.00000 154 D80 0.12588 0.00548 0.000001000.00000 155 D81 0.10541 0.02525 0.000001000.00000 156 D82 0.12201 0.04108 0.000001000.00000 157 D83 0.13700 -0.10078 0.000001000.00000 158 D84 0.15360 -0.08495 0.000001000.00000 159 D85 -0.13450 -0.05487 0.000001000.00000 160 D86 -0.14766 -0.06693 0.000001000.00000 RFO step: Lambda0=3.395227433D-05 Lambda=-7.59298759D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03543162 RMS(Int)= 0.00074868 Iteration 2 RMS(Cart)= 0.00073925 RMS(Int)= 0.00027791 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00027791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62929 -0.00224 0.00000 0.00284 0.00299 2.63228 R2 2.78423 0.00988 0.00000 0.03015 0.03024 2.81448 R3 2.07986 0.00107 0.00000 0.00242 0.00242 2.08228 R4 4.25897 -0.00312 0.00000 -0.10702 -0.10710 4.15188 R5 2.62189 0.01359 0.00000 0.02278 0.02295 2.64484 R6 2.07510 0.00171 0.00000 0.00332 0.00332 2.07842 R7 2.64895 -0.01096 0.00000 -0.01650 -0.01648 2.63247 R8 2.07643 0.00040 0.00000 0.00126 0.00126 2.07769 R9 2.83003 -0.00158 0.00000 -0.00969 -0.00987 2.82015 R10 2.08817 -0.00221 0.00000 -0.00506 -0.00506 2.08312 R11 4.06630 -0.00107 0.00000 0.00504 0.00509 4.07139 R12 2.90658 -0.01005 0.00000 -0.03141 -0.03152 2.87506 R13 2.12832 -0.00255 0.00000 -0.00437 -0.00437 2.12395 R14 2.13406 -0.00279 0.00000 -0.00627 -0.00627 2.12779 R15 2.12042 -0.00008 0.00000 0.00201 0.00201 2.12244 R16 2.13711 -0.00134 0.00000 -0.00645 -0.00645 2.13065 R17 2.79402 0.00343 0.00000 0.01403 0.01390 2.80792 R18 2.67217 -0.00202 0.00000 -0.00471 -0.00490 2.66727 R19 2.34345 -0.04146 0.00000 -0.03583 -0.03583 2.30762 R20 2.63570 0.01352 0.00000 0.02763 0.02769 2.66339 R21 2.05915 0.00173 0.00000 0.00422 0.00422 2.06338 R22 2.81630 0.00531 0.00000 0.00156 0.00175 2.81805 R23 2.06632 0.00177 0.00000 0.00063 0.00063 2.06695 R24 2.64372 0.00909 0.00000 0.01904 0.01904 2.66276 R25 2.30954 -0.00145 0.00000 -0.00331 -0.00331 2.30622 A1 2.08685 -0.00201 0.00000 -0.00390 -0.00378 2.08307 A2 2.08870 0.00138 0.00000 0.01634 0.01634 2.10504 A3 1.61884 -0.00148 0.00000 -0.00949 -0.00971 1.60912 A4 2.05135 0.00084 0.00000 -0.01740 -0.01762 2.03373 A5 1.72783 0.00179 0.00000 0.01827 0.01844 1.74628 A6 1.68022 -0.00085 0.00000 0.00632 0.00659 1.68681 A7 2.07315 -0.00359 0.00000 -0.01245 -0.01264 2.06051 A8 2.11476 0.00021 0.00000 -0.00405 -0.00432 2.11043 A9 2.09058 0.00335 0.00000 0.01270 0.01237 2.10295 A10 2.05690 0.00211 0.00000 0.00655 0.00650 2.06341 A11 2.08866 0.00161 0.00000 0.01131 0.01136 2.10002 A12 2.12590 -0.00361 0.00000 -0.01800 -0.01799 2.10791 A13 2.09117 -0.00012 0.00000 0.00196 0.00220 2.09337 A14 2.12163 -0.00156 0.00000 -0.01953 -0.01988 2.10175 A15 1.68364 -0.00240 0.00000 -0.03954 -0.03966 1.64398 A16 1.98988 0.00182 0.00000 0.02481 0.02474 2.01462 A17 1.69018 0.00302 0.00000 0.02760 0.02742 1.71760 A18 1.71439 -0.00076 0.00000 -0.00227 -0.00301 1.71138 A19 1.97515 0.00378 0.00000 0.00630 0.00614 1.98128 A20 1.92619 -0.00041 0.00000 0.00131 0.00137 1.92756 A21 1.88197 -0.00055 0.00000 -0.00205 -0.00198 1.87999 A22 1.93057 -0.00237 0.00000 -0.01212 -0.01216 1.91841 A23 1.91707 -0.00204 0.00000 -0.01000 -0.00985 1.90722 A24 1.82636 0.00141 0.00000 0.01750 0.01744 1.84380 A25 1.97790 0.00041 0.00000 0.00440 0.00437 1.98226 A26 1.94207 0.00048 0.00000 -0.01131 -0.01139 1.93068 A27 1.84695 0.00118 0.00000 0.01744 0.01738 1.86433 A28 1.94092 -0.00142 0.00000 -0.01631 -0.01651 1.92441 A29 1.89897 -0.00120 0.00000 -0.00023 -0.00027 1.89869 A30 1.84948 0.00066 0.00000 0.00849 0.00856 1.85804 A31 1.89713 0.00274 0.00000 0.00416 0.00392 1.90106 A32 2.36164 -0.00059 0.00000 -0.00489 -0.00482 2.35682 A33 2.02436 -0.00214 0.00000 0.00086 0.00094 2.02530 A34 1.75439 0.00038 0.00000 -0.02130 -0.02110 1.73329 A35 1.86291 -0.00103 0.00000 0.01222 0.01183 1.87473 A36 1.49078 -0.00009 0.00000 0.03385 0.03396 1.52475 A37 1.87906 -0.00134 0.00000 -0.00622 -0.00601 1.87305 A38 2.11383 0.00010 0.00000 -0.00124 -0.00122 2.11261 A39 2.21056 0.00162 0.00000 -0.00467 -0.00538 2.20518 A40 1.88412 -0.00100 0.00000 -0.00918 -0.00921 1.87491 A41 1.78642 0.00059 0.00000 -0.01649 -0.01637 1.77004 A42 1.64789 -0.00163 0.00000 -0.05627 -0.05544 1.59245 A43 1.86192 -0.00175 0.00000 0.00118 0.00069 1.86261 A44 2.15826 0.00275 0.00000 0.03202 0.03044 2.18869 A45 2.06285 0.00046 0.00000 0.02270 0.02080 2.08365 A46 1.90588 -0.00090 0.00000 -0.00177 -0.00162 1.90426 A47 2.34806 0.00021 0.00000 0.00310 0.00286 2.35091 A48 2.02876 0.00069 0.00000 -0.00052 -0.00076 2.02800 A49 1.87967 0.00134 0.00000 0.00410 0.00396 1.88363 D1 0.61131 -0.00167 0.00000 -0.00554 -0.00553 0.60578 D2 -2.63456 -0.00178 0.00000 -0.04679 -0.04658 -2.68114 D3 -2.89292 -0.00087 0.00000 -0.02453 -0.02469 -2.91761 D4 0.14439 -0.00099 0.00000 -0.06578 -0.06573 0.07866 D5 -1.16829 -0.00253 0.00000 -0.02051 -0.02059 -1.18888 D6 1.86902 -0.00265 0.00000 -0.06176 -0.06164 1.80739 D7 -0.62576 0.00087 0.00000 0.01235 0.01231 -0.61345 D8 -2.82836 0.00207 0.00000 0.04013 0.04019 -2.78818 D9 1.45371 0.00040 0.00000 0.02592 0.02606 1.47977 D10 2.87083 -0.00004 0.00000 0.02409 0.02385 2.89469 D11 0.66823 0.00117 0.00000 0.05187 0.05173 0.71996 D12 -1.33289 -0.00051 0.00000 0.03765 0.03761 -1.29528 D13 1.09129 -0.00029 0.00000 0.01115 0.01091 1.10220 D14 -1.11131 0.00091 0.00000 0.03893 0.03879 -1.07252 D15 -3.11243 -0.00076 0.00000 0.02471 0.02466 -3.08776 D16 3.03158 -0.00069 0.00000 -0.01669 -0.01664 3.01494 D17 1.07306 0.00095 0.00000 -0.00531 -0.00530 1.06776 D18 -1.14287 -0.00060 0.00000 -0.01262 -0.01290 -1.15576 D19 0.92817 0.00141 0.00000 -0.01341 -0.01337 0.91480 D20 -1.03036 0.00305 0.00000 -0.00203 -0.00203 -1.03238 D21 3.03690 0.00151 0.00000 -0.00934 -0.00963 3.02728 D22 -1.15271 0.00037 0.00000 -0.00085 -0.00084 -1.15355 D23 -3.11123 0.00201 0.00000 0.01053 0.01050 -3.10073 D24 0.95603 0.00047 0.00000 0.00321 0.00290 0.95893 D25 0.01567 -0.00047 0.00000 -0.00725 -0.00730 0.00836 D26 2.99632 -0.00002 0.00000 -0.00987 -0.00989 2.98643 D27 -3.02312 -0.00017 0.00000 0.03441 0.03457 -2.98855 D28 -0.04247 0.00028 0.00000 0.03179 0.03199 -0.01048 D29 -0.59102 0.00067 0.00000 0.00089 0.00098 -0.59004 D30 2.99603 -0.00018 0.00000 -0.02433 -0.02392 2.97210 D31 1.18429 0.00274 0.00000 0.00974 0.00956 1.19385 D32 2.71515 -0.00032 0.00000 0.00065 0.00069 2.71585 D33 0.01902 -0.00116 0.00000 -0.02457 -0.02421 -0.00519 D34 -1.79273 0.00175 0.00000 0.00950 0.00928 -1.78345 D35 0.52057 0.00013 0.00000 0.01063 0.01067 0.53124 D36 2.69458 -0.00050 0.00000 0.00036 0.00026 2.69484 D37 -1.60344 0.00066 0.00000 0.02064 0.02058 -1.58286 D38 -3.03464 0.00013 0.00000 0.02369 0.02384 -3.01080 D39 -0.86063 -0.00050 0.00000 0.01343 0.01344 -0.84719 D40 1.12454 0.00066 0.00000 0.03371 0.03375 1.15829 D41 -1.25103 0.00114 0.00000 0.03988 0.04017 -1.21086 D42 0.92298 0.00051 0.00000 0.02962 0.02976 0.95275 D43 2.90815 0.00167 0.00000 0.04990 0.05008 2.95823 D44 -0.96481 -0.00289 0.00000 -0.03261 -0.03235 -0.99715 D45 -2.92522 -0.00083 0.00000 -0.02327 -0.02280 -2.94802 D46 1.26127 -0.00096 0.00000 -0.02668 -0.02635 1.23492 D47 1.15000 -0.00289 0.00000 -0.03318 -0.03332 1.11667 D48 -0.81042 -0.00083 0.00000 -0.02385 -0.02378 -0.83419 D49 -2.90712 -0.00096 0.00000 -0.02726 -0.02732 -2.93444 D50 -3.11630 -0.00051 0.00000 -0.00207 -0.00219 -3.11849 D51 1.20647 0.00156 0.00000 0.00727 0.00735 1.21383 D52 -0.89023 0.00143 0.00000 0.00386 0.00381 -0.88642 D53 0.06902 -0.00021 0.00000 -0.01519 -0.01525 0.05377 D54 2.27224 -0.00040 0.00000 -0.04030 -0.04036 2.23187 D55 -1.98031 -0.00113 0.00000 -0.03945 -0.03953 -2.01984 D56 -2.10260 -0.00066 0.00000 -0.01224 -0.01219 -2.11480 D57 0.10061 -0.00085 0.00000 -0.03735 -0.03730 0.06330 D58 2.13125 -0.00158 0.00000 -0.03650 -0.03647 2.09478 D59 2.17320 0.00018 0.00000 -0.02068 -0.02068 2.15253 D60 -1.90677 -0.00002 0.00000 -0.04579 -0.04579 -1.95256 D61 0.12387 -0.00074 0.00000 -0.04494 -0.04496 0.07891 D62 -1.90317 -0.00040 0.00000 -0.03345 -0.03328 -1.93645 D63 0.04288 -0.00181 0.00000 -0.03090 -0.03082 0.01206 D64 2.79210 -0.00055 0.00000 -0.06038 -0.06040 2.73170 D65 1.22682 0.00098 0.00000 -0.01781 -0.01769 1.20912 D66 -3.11032 -0.00042 0.00000 -0.01526 -0.01524 -3.12556 D67 -0.36110 0.00083 0.00000 -0.04473 -0.04481 -0.40592 D68 -0.04434 0.00191 0.00000 0.02664 0.02673 -0.01761 D69 3.10634 0.00083 0.00000 0.01445 0.01452 3.12086 D70 -0.06176 0.00097 0.00000 0.02284 0.02276 -0.03900 D71 1.84732 0.00043 0.00000 0.00067 0.00060 1.84792 D72 -1.95092 0.00240 0.00000 0.08691 0.08750 -1.86342 D73 -1.93287 0.00154 0.00000 0.04422 0.04407 -1.88881 D74 -0.02380 0.00099 0.00000 0.02205 0.02192 -0.00188 D75 2.46115 0.00296 0.00000 0.10829 0.10881 2.56997 D76 1.62907 0.00068 0.00000 0.07484 0.07447 1.70354 D77 -2.74504 0.00014 0.00000 0.05267 0.05232 -2.69272 D78 -0.26009 0.00211 0.00000 0.13891 0.13922 -0.12087 D79 1.97390 -0.00121 0.00000 -0.02260 -0.02261 1.95129 D80 -1.13135 -0.00154 0.00000 -0.05214 -0.05214 -1.18349 D81 -0.00298 0.00029 0.00000 -0.00594 -0.00593 -0.00891 D82 -3.10823 -0.00003 0.00000 -0.03548 -0.03546 3.13950 D83 -2.53012 -0.00263 0.00000 -0.09135 -0.09147 -2.62159 D84 0.64782 -0.00296 0.00000 -0.12089 -0.12100 0.52681 D85 0.02969 -0.00142 0.00000 -0.01320 -0.01323 0.01646 D86 -3.14078 -0.00116 0.00000 0.01037 0.01025 -3.13053 Item Value Threshold Converged? Maximum Force 0.041458 0.000450 NO RMS Force 0.004246 0.000300 NO Maximum Displacement 0.163926 0.001800 NO RMS Displacement 0.035415 0.001200 NO Predicted change in Energy=-4.408989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.325374 -0.841840 0.980096 2 6 0 -3.060668 -0.890037 0.398301 3 6 0 -2.445766 0.320453 0.058510 4 6 0 -3.127390 1.504625 0.329965 5 6 0 -4.616016 1.546212 0.233001 6 6 0 -5.282975 0.218086 0.558499 7 1 0 -2.503314 -1.836107 0.335206 8 1 0 -4.759419 -1.736912 1.454044 9 1 0 -2.619014 2.477360 0.227542 10 1 0 -5.030040 2.354900 0.894716 11 1 0 -4.882575 1.848173 -0.818470 12 1 0 -6.079844 0.363399 1.336534 13 1 0 -5.804609 -0.162446 -0.365803 14 1 0 -1.395318 0.337641 -0.265669 15 6 0 -4.818978 0.358511 3.511262 16 6 0 -3.537062 0.063361 2.820295 17 6 0 -2.956467 1.298281 2.467725 18 6 0 -3.888233 2.361479 2.942322 19 8 0 -5.004633 1.757063 3.553729 20 1 0 -3.006495 -0.874918 2.994540 21 1 0 -1.883196 1.504875 2.425721 22 8 0 -3.887747 3.581385 2.907582 23 8 0 -5.697972 -0.314857 4.026173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392943 0.000000 3 C 2.394405 1.399589 0.000000 4 C 2.713620 2.396566 1.393041 0.000000 5 C 2.519012 2.895124 2.498584 1.492360 0.000000 6 C 1.489358 2.488423 2.882746 2.520706 1.521415 7 H 2.173557 1.099851 2.175000 3.398527 3.989240 8 H 1.101896 2.171991 3.396065 3.799294 3.505769 9 H 3.807241 3.400526 2.170445 1.102338 2.203425 10 H 3.274598 3.828116 3.393625 2.159164 1.123947 11 H 3.283517 3.506804 3.006836 2.125465 1.125977 12 H 2.158197 3.401001 3.852495 3.321530 2.181656 13 H 2.112145 2.939805 3.419804 3.229662 2.165833 14 H 3.395340 2.172887 1.099467 2.171798 3.475948 15 C 2.844519 3.786959 4.189879 3.780966 3.492682 16 C 2.197078 2.646124 2.980684 2.906341 3.171290 17 C 2.943988 3.013654 2.649770 2.154486 2.794559 18 C 3.781887 4.210613 3.816133 2.852629 2.921429 19 O 3.720118 4.554434 4.563794 3.739041 3.350033 20 H 2.408011 2.596849 3.219255 3.574465 4.009804 21 H 3.682544 3.351489 2.706109 2.437255 3.504002 22 O 4.844753 5.193666 4.564011 3.396349 3.438849 23 O 3.382354 4.521909 5.169412 4.855962 4.361463 6 7 8 9 10 6 C 0.000000 7 H 3.463536 0.000000 8 H 2.213171 2.520247 0.000000 9 H 3.508637 4.316361 4.883208 0.000000 10 H 2.177841 4.925640 4.138721 2.504628 0.000000 11 H 2.171070 4.534950 4.246448 2.571717 1.792630 12 H 1.123145 4.316486 2.483674 4.204287 2.294203 13 H 1.127493 3.767107 2.623587 4.179551 2.919913 14 H 3.975855 2.512745 4.310262 2.513780 4.315905 15 C 2.992294 4.501775 2.937090 4.484660 3.297944 16 C 2.861446 3.294279 2.569393 3.659585 3.344845 17 C 3.197593 3.818032 3.672953 2.553922 2.809005 18 C 3.496005 5.131742 4.446430 2.999062 2.344453 19 O 3.378954 5.433816 4.083708 4.156143 2.725511 20 H 3.508748 2.872130 2.487751 4.363964 4.351519 21 H 4.086666 3.989606 4.441396 2.513790 3.601270 22 O 4.333201 6.154915 5.581834 3.164043 2.619300 23 O 3.532848 5.113049 3.085283 5.630812 4.168904 11 12 13 14 15 11 H 0.000000 12 H 2.877854 0.000000 13 H 2.257795 1.802836 0.000000 14 H 3.840346 4.951010 4.438689 0.000000 15 C 4.579270 2.513812 4.034166 5.097754 0.000000 16 C 4.270429 2.959275 3.917138 3.766360 1.485887 17 C 3.848551 3.450953 4.274870 3.291119 2.332613 18 C 3.923742 3.372542 4.581089 4.538915 2.280758 19 O 4.374851 2.830960 4.437027 5.443319 1.411460 20 H 5.047172 3.705116 4.430458 3.833426 2.252430 21 H 4.431580 4.483430 5.094118 2.973893 3.333371 22 O 4.228140 4.198680 5.329697 5.177219 3.408597 23 O 5.367880 2.800003 4.395913 6.112160 1.221142 16 17 18 19 20 16 C 0.000000 17 C 1.409405 0.000000 18 C 2.327994 1.491247 0.000000 19 O 2.358033 2.363233 1.409073 0.000000 20 H 1.091892 2.236701 3.354765 3.351503 0.000000 21 H 2.229108 1.093781 2.240718 3.328569 2.692354 22 O 3.536536 2.504659 1.220401 2.234523 4.543434 23 O 2.503342 3.542149 3.407735 2.235346 2.936321 21 22 23 21 H 0.000000 22 O 2.926141 0.000000 23 O 4.519445 4.439466 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382147 -1.350238 0.178053 2 6 0 -2.315886 -0.721747 -0.642569 3 6 0 -2.317531 0.677142 -0.686794 4 6 0 -1.380062 1.361727 0.083309 5 6 0 -0.953136 0.809117 1.402208 6 6 0 -0.994186 -0.710414 1.465802 7 1 0 -2.938084 -1.302830 -1.338905 8 1 0 -1.198044 -2.433195 0.091541 9 1 0 -1.240740 2.447993 -0.042247 10 1 0 0.075832 1.175749 1.666904 11 1 0 -1.638107 1.232714 2.189103 12 1 0 -0.008680 -1.111399 1.825584 13 1 0 -1.763421 -1.021243 2.229284 14 1 0 -2.934361 1.208410 -1.425782 15 6 0 1.424714 -1.153227 -0.239092 16 6 0 0.292040 -0.705547 -1.090263 17 6 0 0.300779 0.703829 -1.093023 18 6 0 1.444986 1.127439 -0.235605 19 8 0 2.089985 -0.018020 0.271729 20 1 0 -0.115941 -1.351702 -1.870175 21 1 0 -0.006342 1.337760 -1.929781 22 8 0 1.910372 2.203014 0.104880 23 8 0 1.880952 -2.236337 0.092430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217942 0.8740411 0.6704549 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0335934126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.008105 -0.000575 0.006088 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497984197175E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763111 0.000758273 0.000045411 2 6 0.000289928 0.001498621 -0.001155803 3 6 -0.000761069 -0.002108840 0.000471278 4 6 -0.002783146 0.001713169 -0.000241000 5 6 0.000622012 0.000211029 -0.000467114 6 6 -0.000037027 -0.000999727 -0.000666785 7 1 0.000317768 0.000598643 0.001047723 8 1 -0.000664312 0.000038241 -0.000859324 9 1 0.000323355 -0.000030563 0.000527450 10 1 0.000048977 0.000290648 -0.000267185 11 1 0.000559229 -0.000711685 -0.000372090 12 1 0.000751217 0.000098686 0.000897270 13 1 -0.000458682 -0.000051031 0.000631341 14 1 0.000002294 -0.000063647 0.000112888 15 6 -0.001357436 0.000372272 -0.000771667 16 6 -0.000241225 -0.000630465 -0.001574158 17 6 0.001250733 -0.001092630 0.004425664 18 6 -0.000583229 -0.000435080 -0.000878451 19 8 0.000440628 -0.000659872 0.000174018 20 1 0.000336846 0.000481662 0.001763551 21 1 -0.000208512 -0.000280409 -0.002627595 22 8 0.000175261 0.000100073 0.000647850 23 8 0.001213277 0.000902633 -0.000863271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004425664 RMS 0.001028180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980671 RMS 0.000409648 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 32 33 35 36 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10005 0.00118 0.00395 0.00808 0.00973 Eigenvalues --- 0.01237 0.01585 0.01874 0.02059 0.02280 Eigenvalues --- 0.02781 0.03294 0.03420 0.03506 0.04019 Eigenvalues --- 0.04240 0.04766 0.05028 0.05137 0.06471 Eigenvalues --- 0.06889 0.07332 0.07462 0.07709 0.08762 Eigenvalues --- 0.08885 0.09230 0.09477 0.10022 0.10571 Eigenvalues --- 0.11912 0.13599 0.14510 0.14951 0.15809 Eigenvalues --- 0.16317 0.20472 0.23665 0.25070 0.25936 Eigenvalues --- 0.27171 0.29547 0.32554 0.33684 0.36069 Eigenvalues --- 0.36998 0.37136 0.37210 0.37231 0.37234 Eigenvalues --- 0.37257 0.37277 0.37512 0.37531 0.38306 Eigenvalues --- 0.39028 0.39316 0.45321 0.45777 0.56276 Eigenvalues --- 0.60392 1.04452 1.109751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R20 1 0.59983 0.56889 -0.16264 0.14680 -0.13432 D32 R1 R5 D83 D29 1 0.13336 -0.13324 0.12207 -0.10535 0.10183 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14617 -0.13324 0.00057 -0.10005 2 R2 -0.05152 -0.03101 -0.00097 0.00118 3 R3 -0.00035 -0.00298 0.00185 0.00395 4 R4 -0.40024 0.56889 -0.00029 0.00808 5 R5 -0.08612 0.12207 0.00208 0.00973 6 R6 -0.00032 -0.00146 -0.00059 0.01237 7 R7 0.05847 -0.16264 0.00028 0.01585 8 R8 -0.00032 -0.00034 0.00021 0.01874 9 R9 0.05164 -0.02703 -0.00018 0.02059 10 R10 -0.00035 -0.00337 0.00025 0.02280 11 R11 -0.43510 0.59983 -0.00060 0.02781 12 R12 0.00828 -0.01923 0.00053 0.03294 13 R13 -0.00059 0.00023 -0.00021 0.03420 14 R14 -0.00061 0.00055 -0.00004 0.03506 15 R15 -0.00058 0.00262 -0.00001 0.04019 16 R16 -0.00063 0.00172 0.00087 0.04240 17 R17 0.00614 -0.01551 0.00012 0.04766 18 R18 0.01875 -0.01335 0.00002 0.05028 19 R19 0.00041 -0.00487 0.00003 0.05137 20 R20 0.10421 -0.13432 -0.00063 0.06471 21 R21 -0.00024 -0.00569 0.00049 0.06889 22 R22 -0.01482 -0.00809 0.00028 0.07332 23 R23 -0.00026 -0.01234 0.00001 0.07462 24 R24 0.00060 -0.00373 -0.00036 0.07709 25 R25 0.00041 0.00262 -0.00040 0.08762 26 A1 -0.00693 0.02928 -0.00004 0.08885 27 A2 -0.02299 -0.01182 0.00037 0.09230 28 A3 0.01015 -0.03898 -0.00047 0.09477 29 A4 0.03062 0.01798 -0.00068 0.10022 30 A5 -0.01677 -0.01812 -0.00049 0.10571 31 A6 0.00242 -0.03912 0.00031 0.11912 32 A7 0.04040 0.01263 -0.00032 0.13599 33 A8 -0.02200 0.00462 0.00071 0.14510 34 A9 -0.01851 -0.01732 -0.00017 0.14951 35 A10 -0.04113 0.00288 -0.00012 0.15809 36 A11 0.01801 -0.02635 -0.00020 0.16317 37 A12 0.02241 0.01925 0.00037 0.20472 38 A13 0.00465 0.03242 -0.00053 0.23665 39 A14 0.02352 0.01683 0.00016 0.25070 40 A15 -0.02108 -0.03009 0.00091 0.25936 41 A16 -0.02671 -0.00887 0.00026 0.27171 42 A17 -0.00213 -0.03583 0.00012 0.29547 43 A18 0.02122 -0.03322 -0.00049 0.32554 44 A19 0.03887 0.02060 -0.00021 0.33684 45 A20 -0.01788 -0.00655 -0.00154 0.36069 46 A21 -0.00561 -0.00841 -0.00034 0.36998 47 A22 -0.01110 0.00039 -0.00009 0.37136 48 A23 -0.01227 -0.01291 -0.00027 0.37210 49 A24 0.00578 0.00549 0.00009 0.37231 50 A25 -0.03862 0.00293 -0.00005 0.37234 51 A26 0.01480 0.01033 -0.00011 0.37257 52 A27 0.00822 -0.00651 0.00038 0.37277 53 A28 0.01047 0.00414 -0.00037 0.37512 54 A29 0.01167 -0.00976 0.00075 0.37531 55 A30 -0.00460 -0.00231 -0.00040 0.38306 56 A31 0.01134 -0.00548 0.00021 0.39028 57 A32 -0.00700 -0.00023 -0.00003 0.39316 58 A33 -0.00432 0.00562 0.00003 0.45321 59 A34 0.06027 -0.05766 0.00044 0.45777 60 A35 0.02750 -0.01988 0.00014 0.56276 61 A36 -0.05696 -0.02444 -0.00197 0.60392 62 A37 -0.03882 0.02029 -0.00011 1.04452 63 A38 0.01070 0.00455 -0.00188 1.10975 64 A39 0.01981 0.02012 0.000001000.00000 65 A40 0.01361 -0.03118 0.000001000.00000 66 A41 -0.04527 -0.01905 0.000001000.00000 67 A42 0.04742 -0.07446 0.000001000.00000 68 A43 0.01877 0.01531 0.000001000.00000 69 A44 -0.02942 0.03743 0.000001000.00000 70 A45 -0.00304 0.02105 0.000001000.00000 71 A46 -0.00967 -0.00870 0.000001000.00000 72 A47 0.00388 0.01458 0.000001000.00000 73 A48 0.00571 -0.00595 0.000001000.00000 74 A49 0.02076 -0.02023 0.000001000.00000 75 D1 0.08279 -0.08625 0.000001000.00000 76 D2 0.08048 -0.08827 0.000001000.00000 77 D3 0.09154 0.02359 0.000001000.00000 78 D4 0.08922 0.02157 0.000001000.00000 79 D5 0.09746 -0.04732 0.000001000.00000 80 D6 0.09514 -0.04934 0.000001000.00000 81 D7 0.00254 0.08846 0.000001000.00000 82 D8 0.00621 0.07258 0.000001000.00000 83 D9 -0.00054 0.07365 0.000001000.00000 84 D10 0.00526 -0.01044 0.000001000.00000 85 D11 0.00894 -0.02632 0.000001000.00000 86 D12 0.00218 -0.02524 0.000001000.00000 87 D13 0.00271 0.03948 0.000001000.00000 88 D14 0.00638 0.02360 0.000001000.00000 89 D15 -0.00038 0.02468 0.000001000.00000 90 D16 -0.11568 0.02204 0.000001000.00000 91 D17 -0.10585 0.02907 0.000001000.00000 92 D18 -0.11145 0.02007 0.000001000.00000 93 D19 -0.10839 0.00355 0.000001000.00000 94 D20 -0.09857 0.01058 0.000001000.00000 95 D21 -0.10416 0.00158 0.000001000.00000 96 D22 -0.13708 -0.00066 0.000001000.00000 97 D23 -0.12725 0.00638 0.000001000.00000 98 D24 -0.13284 -0.00262 0.000001000.00000 99 D25 -0.09524 -0.00733 0.000001000.00000 100 D26 -0.09807 -0.03428 0.000001000.00000 101 D27 -0.09261 -0.00721 0.000001000.00000 102 D28 -0.09543 -0.03416 0.000001000.00000 103 D29 0.07600 0.10183 0.000001000.00000 104 D30 0.07833 -0.00614 0.000001000.00000 105 D31 0.06167 0.04812 0.000001000.00000 106 D32 0.07930 0.13336 0.000001000.00000 107 D33 0.08163 0.02539 0.000001000.00000 108 D34 0.06497 0.07966 0.000001000.00000 109 D35 0.00743 -0.08866 0.000001000.00000 110 D36 0.00778 -0.07794 0.000001000.00000 111 D37 0.00213 -0.07956 0.000001000.00000 112 D38 0.01645 0.01950 0.000001000.00000 113 D39 0.01679 0.03022 0.000001000.00000 114 D40 0.01114 0.02860 0.000001000.00000 115 D41 0.03246 -0.03936 0.000001000.00000 116 D42 0.03281 -0.02864 0.000001000.00000 117 D43 0.02716 -0.03026 0.000001000.00000 118 D44 -0.10248 0.00547 0.000001000.00000 119 D45 -0.10890 0.00725 0.000001000.00000 120 D46 -0.11098 0.00666 0.000001000.00000 121 D47 -0.10265 0.02594 0.000001000.00000 122 D48 -0.10907 0.02772 0.000001000.00000 123 D49 -0.11115 0.02712 0.000001000.00000 124 D50 -0.12580 0.00032 0.000001000.00000 125 D51 -0.13222 0.00210 0.000001000.00000 126 D52 -0.13430 0.00151 0.000001000.00000 127 D53 -0.01857 0.00192 0.000001000.00000 128 D54 -0.01977 0.02108 0.000001000.00000 129 D55 -0.01264 0.01496 0.000001000.00000 130 D56 -0.01504 -0.00489 0.000001000.00000 131 D57 -0.01624 0.01427 0.000001000.00000 132 D58 -0.00911 0.00815 0.000001000.00000 133 D59 -0.00880 -0.00437 0.000001000.00000 134 D60 -0.00999 0.01480 0.000001000.00000 135 D61 -0.00287 0.00868 0.000001000.00000 136 D62 -0.09018 -0.00889 0.000001000.00000 137 D63 -0.04772 -0.04756 0.000001000.00000 138 D64 -0.06161 0.05431 0.000001000.00000 139 D65 -0.09773 0.02036 0.000001000.00000 140 D66 -0.05527 -0.01830 0.000001000.00000 141 D67 -0.06916 0.08356 0.000001000.00000 142 D68 0.11316 0.06334 0.000001000.00000 143 D69 0.11908 0.04032 0.000001000.00000 144 D70 0.06670 -0.02327 0.000001000.00000 145 D71 0.02936 -0.05127 0.000001000.00000 146 D72 0.00758 0.08202 0.000001000.00000 147 D73 0.00352 0.04151 0.000001000.00000 148 D74 -0.03382 0.01351 0.000001000.00000 149 D75 -0.05560 0.14680 0.000001000.00000 150 D76 0.02244 -0.06247 0.000001000.00000 151 D77 -0.01491 -0.09047 0.000001000.00000 152 D78 -0.03669 0.04282 0.000001000.00000 153 D79 0.10800 -0.01192 0.000001000.00000 154 D80 0.12556 0.00202 0.000001000.00000 155 D81 0.10508 0.02487 0.000001000.00000 156 D82 0.12265 0.03881 0.000001000.00000 157 D83 0.13617 -0.10535 0.000001000.00000 158 D84 0.15374 -0.09141 0.000001000.00000 159 D85 -0.13481 -0.05496 0.000001000.00000 160 D86 -0.14872 -0.06591 0.000001000.00000 RFO step: Lambda0=3.231970013D-06 Lambda=-1.50185245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03718284 RMS(Int)= 0.00098550 Iteration 2 RMS(Cart)= 0.00108854 RMS(Int)= 0.00029641 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00029641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 -0.00049 0.00000 0.00391 0.00387 2.63615 R2 2.81448 -0.00084 0.00000 -0.00296 -0.00268 2.81180 R3 2.08228 -0.00014 0.00000 0.00081 0.00081 2.08309 R4 4.15188 -0.00011 0.00000 -0.06800 -0.06804 4.08384 R5 2.64484 -0.00198 0.00000 -0.01601 -0.01610 2.62874 R6 2.07842 -0.00041 0.00000 -0.00260 -0.00260 2.07582 R7 2.63247 0.00050 0.00000 0.00760 0.00757 2.64003 R8 2.07769 -0.00003 0.00000 0.00009 0.00009 2.07778 R9 2.82015 -0.00114 0.00000 -0.00982 -0.00983 2.81033 R10 2.08312 0.00007 0.00000 0.00040 0.00040 2.08352 R11 4.07139 0.00033 0.00000 0.04408 0.04397 4.11536 R12 2.87506 0.00032 0.00000 0.00707 0.00741 2.88247 R13 2.12395 0.00003 0.00000 0.00080 0.00080 2.12475 R14 2.12779 0.00002 0.00000 0.00137 0.00137 2.12916 R15 2.12244 0.00010 0.00000 0.00218 0.00218 2.12461 R16 2.13065 -0.00029 0.00000 -0.00295 -0.00295 2.12770 R17 2.80792 -0.00049 0.00000 0.00336 0.00343 2.81135 R18 2.66727 -0.00099 0.00000 -0.00735 -0.00770 2.65957 R19 2.30762 -0.00174 0.00000 -0.00108 -0.00108 2.30654 R20 2.66339 -0.00088 0.00000 -0.00142 -0.00128 2.66211 R21 2.06338 0.00003 0.00000 0.00162 0.00162 2.06500 R22 2.81805 -0.00010 0.00000 -0.00887 -0.00872 2.80933 R23 2.06695 -0.00016 0.00000 -0.00377 -0.00377 2.06317 R24 2.66276 -0.00050 0.00000 -0.00049 -0.00079 2.66197 R25 2.30622 0.00008 0.00000 0.00165 0.00165 2.30787 A1 2.08307 0.00011 0.00000 0.01001 0.00971 2.09279 A2 2.10504 0.00030 0.00000 -0.00061 -0.00090 2.10414 A3 1.60912 -0.00046 0.00000 0.00670 0.00693 1.61605 A4 2.03373 -0.00045 0.00000 -0.01942 -0.01918 2.01455 A5 1.74628 0.00058 0.00000 0.00113 0.00081 1.74708 A6 1.68681 0.00001 0.00000 0.01981 0.01981 1.70662 A7 2.06051 0.00008 0.00000 0.00166 0.00148 2.06199 A8 2.11043 0.00003 0.00000 -0.00188 -0.00205 2.10838 A9 2.10295 -0.00015 0.00000 -0.00391 -0.00401 2.09894 A10 2.06341 0.00024 0.00000 -0.00167 -0.00171 2.06169 A11 2.10002 -0.00017 0.00000 -0.00132 -0.00133 2.09868 A12 2.10791 -0.00007 0.00000 0.00127 0.00128 2.10919 A13 2.09337 -0.00008 0.00000 -0.00484 -0.00510 2.08827 A14 2.10175 -0.00001 0.00000 0.00149 0.00105 2.10280 A15 1.64398 -0.00088 0.00000 -0.02913 -0.02875 1.61523 A16 2.01462 0.00016 0.00000 0.01034 0.01087 2.02549 A17 1.71760 0.00084 0.00000 0.02599 0.02565 1.74325 A18 1.71138 -0.00009 0.00000 -0.01334 -0.01358 1.69780 A19 1.98128 -0.00027 0.00000 -0.00237 -0.00347 1.97782 A20 1.92756 -0.00017 0.00000 -0.00782 -0.00744 1.92012 A21 1.87999 0.00003 0.00000 -0.00972 -0.00944 1.87055 A22 1.91841 0.00021 0.00000 0.00694 0.00733 1.92574 A23 1.90722 0.00010 0.00000 -0.00055 -0.00038 1.90684 A24 1.84380 0.00013 0.00000 0.01449 0.01428 1.85808 A25 1.98226 -0.00002 0.00000 -0.00043 -0.00126 1.98100 A26 1.93068 -0.00025 0.00000 -0.01098 -0.01078 1.91990 A27 1.86433 -0.00007 0.00000 0.00772 0.00794 1.87227 A28 1.92441 0.00004 0.00000 -0.00315 -0.00289 1.92152 A29 1.89869 0.00021 0.00000 0.01060 0.01072 1.90942 A30 1.85804 0.00010 0.00000 -0.00312 -0.00320 1.85484 A31 1.90106 0.00033 0.00000 0.00247 0.00267 1.90373 A32 2.35682 -0.00023 0.00000 -0.00525 -0.00537 2.35145 A33 2.02530 -0.00010 0.00000 0.00275 0.00263 2.02793 A34 1.73329 -0.00021 0.00000 -0.00223 -0.00230 1.73099 A35 1.87473 -0.00010 0.00000 -0.00231 -0.00259 1.87214 A36 1.52475 0.00039 0.00000 0.05638 0.05682 1.58156 A37 1.87305 -0.00010 0.00000 -0.00641 -0.00647 1.86659 A38 2.11261 0.00003 0.00000 -0.01246 -0.01344 2.09917 A39 2.20518 0.00001 0.00000 -0.00730 -0.00813 2.19705 A40 1.87491 0.00000 0.00000 0.00274 0.00240 1.87731 A41 1.77004 -0.00035 0.00000 -0.02979 -0.02950 1.74055 A42 1.59245 -0.00035 0.00000 -0.03938 -0.03892 1.55353 A43 1.86261 -0.00005 0.00000 0.00500 0.00467 1.86728 A44 2.18869 0.00022 0.00000 0.01352 0.01295 2.20165 A45 2.08365 0.00023 0.00000 0.02033 0.01868 2.10233 A46 1.90426 -0.00001 0.00000 -0.00098 -0.00064 1.90362 A47 2.35091 0.00018 0.00000 0.00380 0.00363 2.35454 A48 2.02800 -0.00018 0.00000 -0.00281 -0.00298 2.02502 A49 1.88363 -0.00016 0.00000 -0.00025 -0.00045 1.88318 D1 0.60578 -0.00003 0.00000 -0.00823 -0.00843 0.59735 D2 -2.68114 -0.00034 0.00000 -0.04072 -0.04088 -2.72202 D3 -2.91761 -0.00023 0.00000 -0.04228 -0.04245 -2.96006 D4 0.07866 -0.00053 0.00000 -0.07477 -0.07489 0.00377 D5 -1.18888 -0.00046 0.00000 -0.01514 -0.01518 -1.20406 D6 1.80739 -0.00076 0.00000 -0.04763 -0.04763 1.75976 D7 -0.61345 0.00018 0.00000 0.05757 0.05768 -0.55578 D8 -2.78818 0.00033 0.00000 0.07074 0.07083 -2.71735 D9 1.47977 0.00037 0.00000 0.07575 0.07576 1.55552 D10 2.89469 0.00021 0.00000 0.08654 0.08648 2.98117 D11 0.71996 0.00036 0.00000 0.09971 0.09964 0.81960 D12 -1.29528 0.00041 0.00000 0.10472 0.10456 -1.19072 D13 1.10220 0.00001 0.00000 0.06873 0.06893 1.17113 D14 -1.07252 0.00016 0.00000 0.08190 0.08209 -0.99044 D15 -3.08776 0.00021 0.00000 0.08691 0.08701 -3.00075 D16 3.01494 -0.00019 0.00000 -0.02029 -0.02021 2.99474 D17 1.06776 0.00004 0.00000 -0.01171 -0.01148 1.05628 D18 -1.15576 -0.00010 0.00000 -0.02380 -0.02387 -1.17963 D19 0.91480 -0.00028 0.00000 -0.03226 -0.03191 0.88288 D20 -1.03238 -0.00006 0.00000 -0.02369 -0.02319 -1.05557 D21 3.02728 -0.00020 0.00000 -0.03577 -0.03557 2.99170 D22 -1.15355 0.00004 0.00000 -0.01755 -0.01743 -1.17097 D23 -3.10073 0.00027 0.00000 -0.00898 -0.00870 -3.10942 D24 0.95893 0.00013 0.00000 -0.02107 -0.02109 0.93785 D25 0.00836 -0.00003 0.00000 -0.01333 -0.01347 -0.00510 D26 2.98643 -0.00009 0.00000 -0.02502 -0.02503 2.96140 D27 -2.98855 0.00025 0.00000 0.01884 0.01863 -2.96992 D28 -0.01048 0.00020 0.00000 0.00715 0.00706 -0.00342 D29 -0.59004 -0.00005 0.00000 -0.01301 -0.01289 -0.60293 D30 2.97210 -0.00026 0.00000 -0.03449 -0.03443 2.93768 D31 1.19385 0.00039 0.00000 -0.00116 -0.00114 1.19271 D32 2.71585 0.00002 0.00000 -0.00101 -0.00100 2.71485 D33 -0.00519 -0.00020 0.00000 -0.02249 -0.02253 -0.02772 D34 -1.78345 0.00046 0.00000 0.01084 0.01076 -1.77269 D35 0.53124 0.00001 0.00000 0.06040 0.06032 0.59156 D36 2.69484 -0.00005 0.00000 0.06172 0.06167 2.75651 D37 -1.58286 0.00003 0.00000 0.06942 0.06950 -1.51336 D38 -3.01080 0.00018 0.00000 0.07902 0.07886 -2.93193 D39 -0.84719 0.00012 0.00000 0.08034 0.08021 -0.76698 D40 1.15829 0.00020 0.00000 0.08804 0.08805 1.24634 D41 -1.21086 0.00055 0.00000 0.08014 0.08001 -1.13085 D42 0.95275 0.00049 0.00000 0.08147 0.08136 1.03411 D43 2.95823 0.00058 0.00000 0.08916 0.08920 3.04742 D44 -0.99715 -0.00019 0.00000 -0.02057 -0.02056 -1.01772 D45 -2.94802 0.00001 0.00000 -0.01455 -0.01429 -2.96231 D46 1.23492 -0.00009 0.00000 -0.02151 -0.02161 1.21331 D47 1.11667 -0.00032 0.00000 -0.02731 -0.02797 1.08870 D48 -0.83419 -0.00011 0.00000 -0.02129 -0.02170 -0.85590 D49 -2.93444 -0.00022 0.00000 -0.02825 -0.02902 -2.96346 D50 -3.11849 0.00002 0.00000 -0.01364 -0.01403 -3.13252 D51 1.21383 0.00022 0.00000 -0.00762 -0.00776 1.20607 D52 -0.88642 0.00012 0.00000 -0.01458 -0.01507 -0.90149 D53 0.05377 -0.00025 0.00000 -0.07806 -0.07798 -0.02421 D54 2.23187 -0.00056 0.00000 -0.09541 -0.09539 2.13648 D55 -2.01984 -0.00029 0.00000 -0.09478 -0.09466 -2.11449 D56 -2.11480 0.00001 0.00000 -0.07140 -0.07130 -2.18610 D57 0.06330 -0.00030 0.00000 -0.08875 -0.08871 -0.02541 D58 2.09478 -0.00003 0.00000 -0.08812 -0.08798 2.00680 D59 2.15253 -0.00032 0.00000 -0.09240 -0.09249 2.06003 D60 -1.95256 -0.00063 0.00000 -0.10974 -0.10990 -2.06246 D61 0.07891 -0.00036 0.00000 -0.10911 -0.10917 -0.03026 D62 -1.93645 -0.00011 0.00000 0.01536 0.01559 -1.92086 D63 0.01206 -0.00034 0.00000 0.01002 0.00994 0.02200 D64 2.73170 -0.00045 0.00000 -0.04758 -0.04732 2.68438 D65 1.20912 0.00014 0.00000 0.02530 0.02544 1.23456 D66 -3.12556 -0.00008 0.00000 0.01996 0.01979 -3.10577 D67 -0.40592 -0.00020 0.00000 -0.03764 -0.03747 -0.44339 D68 -0.01761 0.00030 0.00000 -0.00960 -0.00945 -0.02706 D69 3.12086 0.00011 0.00000 -0.01744 -0.01727 3.10359 D70 -0.03900 0.00032 0.00000 0.01793 0.01767 -0.02133 D71 1.84792 -0.00009 0.00000 -0.01241 -0.01261 1.83531 D72 -1.86342 0.00067 0.00000 0.06112 0.06099 -1.80242 D73 -1.88881 0.00064 0.00000 0.02406 0.02398 -1.86482 D74 -0.00188 0.00023 0.00000 -0.00628 -0.00630 -0.00818 D75 2.56997 0.00099 0.00000 0.06725 0.06731 2.63727 D76 1.70354 0.00076 0.00000 0.08719 0.08700 1.79055 D77 -2.69272 0.00035 0.00000 0.05686 0.05672 -2.63600 D78 -0.12087 0.00111 0.00000 0.13038 0.13032 0.00946 D79 1.95129 -0.00020 0.00000 -0.00682 -0.00697 1.94432 D80 -1.18349 -0.00026 0.00000 -0.00912 -0.00917 -1.19266 D81 -0.00891 -0.00005 0.00000 0.00061 0.00077 -0.00814 D82 3.13950 -0.00010 0.00000 -0.00170 -0.00144 3.13806 D83 -2.62159 -0.00076 0.00000 -0.06539 -0.06593 -2.68752 D84 0.52681 -0.00081 0.00000 -0.06770 -0.06813 0.45868 D85 0.01646 -0.00016 0.00000 0.00566 0.00548 0.02194 D86 -3.13053 -0.00012 0.00000 0.00752 0.00724 -3.12329 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.166585 0.001800 NO RMS Displacement 0.037127 0.001200 NO Predicted change in Energy=-9.539320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.315318 -0.823429 0.986216 2 6 0 -3.051087 -0.864572 0.397982 3 6 0 -2.444989 0.341110 0.060262 4 6 0 -3.139822 1.524095 0.323864 5 6 0 -4.621431 1.550649 0.198258 6 6 0 -5.284283 0.233662 0.589181 7 1 0 -2.479490 -1.801765 0.358072 8 1 0 -4.759528 -1.732278 1.424161 9 1 0 -2.630376 2.499387 0.253944 10 1 0 -5.044116 2.396528 0.806562 11 1 0 -4.859957 1.781406 -0.878458 12 1 0 -6.026449 0.405265 1.416093 13 1 0 -5.872269 -0.163133 -0.285202 14 1 0 -1.389111 0.363641 -0.245590 15 6 0 -4.832592 0.343754 3.492058 16 6 0 -3.545015 0.035510 2.813535 17 6 0 -2.951960 1.268590 2.478403 18 6 0 -3.878516 2.335771 2.939601 19 8 0 -5.009874 1.739411 3.530100 20 1 0 -3.011897 -0.891477 3.038447 21 1 0 -1.881753 1.465374 2.389371 22 8 0 -3.868989 3.556710 2.912630 23 8 0 -5.714284 -0.325523 4.006332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394989 0.000000 3 C 2.389911 1.391071 0.000000 4 C 2.707651 2.391464 1.397045 0.000000 5 C 2.520085 2.887761 2.493778 1.487161 0.000000 6 C 1.487941 2.495965 2.890137 2.516808 1.525336 7 H 2.173010 1.098474 2.163745 3.390952 3.981473 8 H 1.102326 2.173644 3.393560 3.799746 3.507067 9 H 3.796888 3.393224 2.174866 1.102551 2.206243 10 H 3.306289 3.843680 3.396641 2.149528 1.124370 11 H 3.249432 3.450001 2.964409 2.114392 1.126704 12 H 2.149989 3.391433 3.830046 3.282889 2.183828 13 H 2.115795 2.986273 3.481358 3.268634 2.176092 14 H 3.389568 2.164453 1.099514 2.176218 3.471871 15 C 2.812318 3.769233 4.180655 3.781022 3.514300 16 C 2.161074 2.624693 2.980598 2.928913 3.208426 17 C 2.908937 2.981335 2.639061 2.177754 2.840027 18 C 3.739927 4.169732 3.784741 2.836647 2.946744 19 O 3.677215 4.519706 4.535819 3.717984 3.359716 20 H 2.432117 2.640894 3.272651 3.635975 4.076917 21 H 3.623494 3.280491 2.646877 2.419196 3.509144 22 O 4.805820 5.151714 4.528120 3.371189 3.458073 23 O 3.365430 4.517010 5.167606 4.858962 4.383580 6 7 8 9 10 6 C 0.000000 7 H 3.473217 0.000000 8 H 2.199427 2.517925 0.000000 9 H 3.505584 4.305057 4.879517 0.000000 10 H 2.186990 4.940052 4.184430 2.478328 0.000000 11 H 2.174748 4.476019 4.202156 2.601704 1.803215 12 H 1.124297 4.309444 2.484803 4.155629 2.302528 13 H 1.125930 3.822285 2.573389 4.229605 2.903386 14 H 3.985738 2.498463 4.305886 2.520255 4.312624 15 C 2.939870 4.467908 2.931116 4.470111 3.386814 16 C 2.830560 3.246571 2.555479 3.668619 3.442332 17 C 3.174896 3.761132 3.658406 2.562517 2.905927 18 C 3.452465 5.073536 4.429645 2.966037 2.431495 19 O 3.315356 5.385585 4.068203 4.119802 2.801898 20 H 3.525419 2.880363 2.523307 4.404199 4.463429 21 H 4.041659 3.893284 4.408877 2.487905 3.656894 22 O 4.294662 6.096698 5.566147 3.117805 2.676279 23 O 3.489199 5.094407 3.091622 5.618809 4.254081 11 12 13 14 15 11 H 0.000000 12 H 2.918807 0.000000 13 H 2.271114 1.800348 0.000000 14 H 3.802283 4.926239 4.514174 0.000000 15 C 4.600979 2.395560 3.950387 5.082123 0.000000 16 C 4.290459 2.871773 3.880431 3.756839 1.487703 17 C 3.895119 3.365459 4.267968 3.268267 2.328003 18 C 3.980970 3.265202 4.540807 4.497986 2.276752 19 O 4.411306 2.698591 4.349704 5.409113 1.407386 20 H 5.089379 3.660751 4.445093 3.872164 2.246438 21 H 4.432639 4.387438 5.072435 2.898195 3.343860 22 O 4.301869 4.101934 5.298725 5.130287 3.404020 23 O 5.387968 2.709397 4.297510 6.104171 1.220569 16 17 18 19 20 16 C 0.000000 17 C 1.408729 0.000000 18 C 2.327728 1.486635 0.000000 19 O 2.358507 2.358548 1.408653 0.000000 20 H 1.092751 2.232293 3.343041 3.339941 0.000000 21 H 2.234025 1.091784 2.246644 3.340883 2.693190 22 O 3.537461 2.502996 1.221274 2.232814 4.531755 23 O 2.501766 3.536410 3.404473 2.233147 2.925747 21 22 23 21 H 0.000000 22 O 2.931995 0.000000 23 O 4.528815 4.435428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328049 -1.369653 0.166896 2 6 0 -2.282918 -0.759342 -0.646578 3 6 0 -2.323093 0.630705 -0.681710 4 6 0 -1.408808 1.336077 0.104590 5 6 0 -0.998064 0.788847 1.424998 6 6 0 -0.934985 -0.734909 1.453974 7 1 0 -2.869385 -1.348405 -1.364705 8 1 0 -1.144597 -2.454467 0.098741 9 1 0 -1.273276 2.421571 -0.033075 10 1 0 -0.009137 1.226790 1.732304 11 1 0 -1.753452 1.143885 2.181832 12 1 0 0.095270 -1.073294 1.750812 13 1 0 -1.634988 -1.123236 2.245755 14 1 0 -2.939690 1.148198 -1.430671 15 6 0 1.445398 -1.121439 -0.227456 16 6 0 0.303500 -0.717364 -1.091200 17 6 0 0.280432 0.691062 -1.109097 18 6 0 1.400005 1.154769 -0.247924 19 8 0 2.069060 0.033432 0.280537 20 1 0 -0.038397 -1.373792 -1.895135 21 1 0 -0.088643 1.318789 -1.922569 22 8 0 1.837332 2.245521 0.084515 23 8 0 1.935581 -2.188774 0.104667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208267 0.8822692 0.6767943 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7703794571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000573 -0.000382 -0.012941 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502758403296E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023656 -0.001562373 0.001130398 2 6 -0.001955550 -0.003976974 0.001067513 3 6 0.001749497 0.006431202 -0.000557376 4 6 0.003184068 -0.001586224 0.000654396 5 6 -0.001760117 -0.001525674 0.000181604 6 6 -0.000201124 0.002772593 -0.000724823 7 1 0.000007762 -0.001135250 -0.000259938 8 1 0.000484431 -0.000388353 0.000340960 9 1 -0.000145621 -0.000297675 -0.000298914 10 1 -0.000554172 -0.000693416 -0.000098060 11 1 -0.000448446 -0.000153884 0.000463956 12 1 -0.000226751 0.000489191 -0.000484639 13 1 0.000081094 0.000621488 -0.000296708 14 1 0.000032747 0.000558855 -0.000370632 15 6 -0.000299762 -0.001722384 0.001407021 16 6 -0.000323890 -0.002194607 -0.000146543 17 6 0.001290269 0.001772956 -0.001800609 18 6 0.000146222 0.002852265 -0.001020089 19 8 -0.001267261 0.001244035 0.000944327 20 1 -0.000044347 -0.000211866 -0.000301613 21 1 0.000565146 -0.000029089 0.000279029 22 8 0.000189829 -0.001118358 0.000193536 23 8 -0.000527680 -0.000146459 -0.000302796 ------------------------------------------------------------------- Cartesian Forces: Max 0.006431202 RMS 0.001395133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005465844 RMS 0.000713280 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 29 31 33 34 35 36 39 51 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09871 0.00082 0.00451 0.00753 0.00960 Eigenvalues --- 0.01154 0.01549 0.01911 0.01971 0.02224 Eigenvalues --- 0.02766 0.03275 0.03389 0.03510 0.03809 Eigenvalues --- 0.04238 0.04777 0.04995 0.05136 0.06466 Eigenvalues --- 0.06772 0.07205 0.07536 0.07636 0.08730 Eigenvalues --- 0.08795 0.09154 0.09552 0.09860 0.10480 Eigenvalues --- 0.11923 0.13483 0.14430 0.14860 0.15746 Eigenvalues --- 0.16278 0.20477 0.23669 0.25067 0.26071 Eigenvalues --- 0.27297 0.29569 0.32589 0.33856 0.36626 Eigenvalues --- 0.37046 0.37136 0.37208 0.37231 0.37234 Eigenvalues --- 0.37263 0.37313 0.37520 0.37723 0.38441 Eigenvalues --- 0.39028 0.39367 0.45377 0.45993 0.56534 Eigenvalues --- 0.60889 1.04565 1.117801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R1 1 0.60114 0.56963 -0.15921 0.14864 -0.13493 R20 D32 R5 D83 D29 1 -0.13414 0.13247 0.11592 -0.10845 0.10047 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14638 -0.13493 -0.00027 -0.09871 2 R2 -0.05118 -0.03400 0.00031 0.00082 3 R3 -0.00043 -0.00342 0.00024 0.00451 4 R4 -0.40000 0.56963 -0.00020 0.00753 5 R5 -0.08693 0.11592 0.00028 0.00960 6 R6 -0.00038 -0.00235 -0.00017 0.01154 7 R7 0.05773 -0.15921 0.00030 0.01549 8 R8 -0.00039 -0.00068 -0.00012 0.01911 9 R9 0.05222 -0.02717 0.00040 0.01971 10 R10 -0.00043 -0.00311 0.00027 0.02224 11 R11 -0.43585 0.60114 -0.00011 0.02766 12 R12 0.00799 -0.01525 -0.00027 0.03275 13 R13 -0.00072 0.00023 0.00014 0.03389 14 R14 -0.00075 0.00107 -0.00037 0.03510 15 R15 -0.00072 0.00222 -0.00035 0.03809 16 R16 -0.00074 0.00268 -0.00034 0.04238 17 R17 0.00643 -0.01474 -0.00009 0.04777 18 R18 0.01904 -0.01410 0.00002 0.04995 19 R19 0.00050 -0.00711 -0.00007 0.05136 20 R20 0.10487 -0.13414 0.00006 0.06466 21 R21 -0.00030 -0.00527 -0.00039 0.06772 22 R22 -0.01488 -0.00890 -0.00011 0.07205 23 R23 -0.00029 -0.01251 0.00001 0.07536 24 R24 0.00059 -0.00298 0.00001 0.07636 25 R25 0.00049 0.00260 -0.00006 0.08730 26 A1 -0.00631 0.02873 -0.00023 0.08795 27 A2 -0.02395 -0.00994 -0.00086 0.09154 28 A3 0.01021 -0.03540 -0.00049 0.09552 29 A4 0.03092 0.01914 0.00041 0.09860 30 A5 -0.01746 -0.01994 0.00003 0.10480 31 A6 0.00331 -0.03996 -0.00019 0.11923 32 A7 0.04023 0.01349 -0.00032 0.13483 33 A8 -0.02213 0.00461 0.00020 0.14430 34 A9 -0.01811 -0.01851 -0.00006 0.14860 35 A10 -0.04192 0.00386 -0.00005 0.15746 36 A11 0.01828 -0.02825 -0.00051 0.16278 37 A12 0.02287 0.01985 -0.00020 0.20477 38 A13 0.00503 0.03189 0.00056 0.23669 39 A14 0.02323 0.01674 -0.00010 0.25067 40 A15 -0.02112 -0.02751 -0.00175 0.26071 41 A16 -0.02705 -0.01020 -0.00149 0.27297 42 A17 -0.00284 -0.03809 0.00047 0.29569 43 A18 0.02303 -0.03294 0.00034 0.32589 44 A19 0.03812 0.02146 0.00085 0.33856 45 A20 -0.01744 -0.00759 -0.00333 0.36626 46 A21 -0.00549 -0.00993 0.00143 0.37046 47 A22 -0.01165 0.00168 0.00017 0.37136 48 A23 -0.01084 -0.01227 0.00040 0.37208 49 A24 0.00565 0.00528 -0.00012 0.37231 50 A25 -0.03934 0.00077 0.00003 0.37234 51 A26 0.01469 0.00952 0.00018 0.37263 52 A27 0.00900 -0.00671 -0.00119 0.37313 53 A28 0.00999 0.00590 0.00001 0.37520 54 A29 0.01244 -0.00737 0.00320 0.37723 55 A30 -0.00465 -0.00288 0.00210 0.38441 56 A31 0.01192 -0.00700 -0.00053 0.39028 57 A32 -0.00755 0.00141 -0.00098 0.39367 58 A33 -0.00429 0.00526 -0.00088 0.45377 59 A34 0.06140 -0.05197 -0.00110 0.45993 60 A35 0.02718 -0.01846 -0.00225 0.56534 61 A36 -0.05729 -0.03119 0.00577 0.60889 62 A37 -0.03924 0.02225 -0.00047 1.04565 63 A38 0.00965 0.00578 0.00065 1.11780 64 A39 0.01964 0.02313 0.000001000.00000 65 A40 0.01264 -0.03270 0.000001000.00000 66 A41 -0.04505 -0.01635 0.000001000.00000 67 A42 0.04855 -0.07525 0.000001000.00000 68 A43 0.01918 0.01374 0.000001000.00000 69 A44 -0.02877 0.03441 0.000001000.00000 70 A45 -0.00275 0.01655 0.000001000.00000 71 A46 -0.00976 -0.00766 0.000001000.00000 72 A47 0.00370 0.01347 0.000001000.00000 73 A48 0.00600 -0.00585 0.000001000.00000 74 A49 0.02112 -0.01958 0.000001000.00000 75 D1 0.08319 -0.08568 0.000001000.00000 76 D2 0.08138 -0.09019 0.000001000.00000 77 D3 0.09225 0.02362 0.000001000.00000 78 D4 0.09045 0.01912 0.000001000.00000 79 D5 0.09859 -0.04632 0.000001000.00000 80 D6 0.09679 -0.05082 0.000001000.00000 81 D7 0.00140 0.08388 0.000001000.00000 82 D8 0.00574 0.06826 0.000001000.00000 83 D9 -0.00126 0.07044 0.000001000.00000 84 D10 0.00487 -0.01318 0.000001000.00000 85 D11 0.00921 -0.02880 0.000001000.00000 86 D12 0.00221 -0.02662 0.000001000.00000 87 D13 0.00113 0.03754 0.000001000.00000 88 D14 0.00546 0.02192 0.000001000.00000 89 D15 -0.00153 0.02411 0.000001000.00000 90 D16 -0.11480 0.01867 0.000001000.00000 91 D17 -0.10437 0.02044 0.000001000.00000 92 D18 -0.10943 0.01283 0.000001000.00000 93 D19 -0.10791 0.00064 0.000001000.00000 94 D20 -0.09748 0.00240 0.000001000.00000 95 D21 -0.10254 -0.00520 0.000001000.00000 96 D22 -0.13682 -0.00352 0.000001000.00000 97 D23 -0.12639 -0.00176 0.000001000.00000 98 D24 -0.13145 -0.00937 0.000001000.00000 99 D25 -0.09525 -0.00524 0.000001000.00000 100 D26 -0.09785 -0.03203 0.000001000.00000 101 D27 -0.09298 -0.00318 0.000001000.00000 102 D28 -0.09559 -0.02997 0.000001000.00000 103 D29 0.07633 0.10047 0.000001000.00000 104 D30 0.07898 -0.00730 0.000001000.00000 105 D31 0.06136 0.04539 0.000001000.00000 106 D32 0.07949 0.13247 0.000001000.00000 107 D33 0.08213 0.02470 0.000001000.00000 108 D34 0.06452 0.07740 0.000001000.00000 109 D35 0.00887 -0.09145 0.000001000.00000 110 D36 0.00808 -0.07937 0.000001000.00000 111 D37 0.00277 -0.08249 0.000001000.00000 112 D38 0.01716 0.01717 0.000001000.00000 113 D39 0.01637 0.02924 0.000001000.00000 114 D40 0.01105 0.02612 0.000001000.00000 115 D41 0.03419 -0.04442 0.000001000.00000 116 D42 0.03340 -0.03235 0.000001000.00000 117 D43 0.02809 -0.03547 0.000001000.00000 118 D44 -0.10165 0.00230 0.000001000.00000 119 D45 -0.10817 0.00402 0.000001000.00000 120 D46 -0.11087 0.00274 0.000001000.00000 121 D47 -0.10176 0.02284 0.000001000.00000 122 D48 -0.10828 0.02456 0.000001000.00000 123 D49 -0.11098 0.02328 0.000001000.00000 124 D50 -0.12451 -0.00561 0.000001000.00000 125 D51 -0.13104 -0.00390 0.000001000.00000 126 D52 -0.13374 -0.00518 0.000001000.00000 127 D53 -0.01845 0.00622 0.000001000.00000 128 D54 -0.02027 0.02382 0.000001000.00000 129 D55 -0.01289 0.01943 0.000001000.00000 130 D56 -0.01463 -0.00088 0.000001000.00000 131 D57 -0.01644 0.01672 0.000001000.00000 132 D58 -0.00907 0.01233 0.000001000.00000 133 D59 -0.00835 -0.00101 0.000001000.00000 134 D60 -0.01016 0.01659 0.000001000.00000 135 D61 -0.00278 0.01220 0.000001000.00000 136 D62 -0.08957 -0.01183 0.000001000.00000 137 D63 -0.04758 -0.04565 0.000001000.00000 138 D64 -0.06129 0.05507 0.000001000.00000 139 D65 -0.09701 0.02073 0.000001000.00000 140 D66 -0.05502 -0.01308 0.000001000.00000 141 D67 -0.06872 0.08764 0.000001000.00000 142 D68 0.11296 0.06159 0.000001000.00000 143 D69 0.11879 0.03579 0.000001000.00000 144 D70 0.06688 -0.01810 0.000001000.00000 145 D71 0.02937 -0.04421 0.000001000.00000 146 D72 0.00590 0.09195 0.000001000.00000 147 D73 0.00302 0.03859 0.000001000.00000 148 D74 -0.03449 0.01248 0.000001000.00000 149 D75 -0.05796 0.14864 0.000001000.00000 150 D76 0.02274 -0.06326 0.000001000.00000 151 D77 -0.01477 -0.08937 0.000001000.00000 152 D78 -0.03823 0.04679 0.000001000.00000 153 D79 0.10752 -0.01337 0.000001000.00000 154 D80 0.12540 -0.00003 0.000001000.00000 155 D81 0.10577 0.02455 0.000001000.00000 156 D82 0.12366 0.03789 0.000001000.00000 157 D83 0.13704 -0.10845 0.000001000.00000 158 D84 0.15492 -0.09510 0.000001000.00000 159 D85 -0.13512 -0.05352 0.000001000.00000 160 D86 -0.14921 -0.06398 0.000001000.00000 RFO step: Lambda0=7.384455162D-07 Lambda=-3.35065493D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03210205 RMS(Int)= 0.00040468 Iteration 2 RMS(Cart)= 0.00052391 RMS(Int)= 0.00009410 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63615 0.00044 0.00000 0.00039 0.00043 2.63658 R2 2.81180 0.00231 0.00000 0.00386 0.00384 2.81564 R3 2.08309 0.00026 0.00000 -0.00022 -0.00022 2.08288 R4 4.08384 -0.00018 0.00000 0.00471 0.00468 4.08852 R5 2.62874 0.00547 0.00000 0.01359 0.01365 2.64239 R6 2.07582 0.00098 0.00000 0.00217 0.00217 2.07799 R7 2.64003 -0.00210 0.00000 -0.00624 -0.00622 2.63381 R8 2.07778 0.00015 0.00000 0.00031 0.00031 2.07810 R9 2.81033 0.00212 0.00000 0.00472 0.00474 2.81507 R10 2.08352 -0.00031 0.00000 -0.00069 -0.00069 2.08282 R11 4.11536 -0.00046 0.00000 -0.00901 -0.00901 4.10635 R12 2.88247 -0.00204 0.00000 -0.00882 -0.00881 2.87365 R13 2.12475 -0.00037 0.00000 -0.00071 -0.00071 2.12404 R14 2.12916 -0.00038 0.00000 -0.00147 -0.00147 2.12769 R15 2.12461 -0.00013 0.00000 -0.00072 -0.00072 2.12389 R16 2.12770 -0.00003 0.00000 -0.00059 -0.00059 2.12711 R17 2.81135 0.00138 0.00000 0.00256 0.00256 2.81391 R18 2.65957 0.00198 0.00000 0.00396 0.00396 2.66354 R19 2.30654 0.00033 0.00000 -0.00039 -0.00039 2.30616 R20 2.66211 0.00303 0.00000 0.00474 0.00467 2.66678 R21 2.06500 0.00010 0.00000 0.00027 0.00027 2.06527 R22 2.80933 0.00123 0.00000 0.00370 0.00370 2.81303 R23 2.06317 0.00053 0.00000 0.00117 0.00117 2.06435 R24 2.66197 0.00159 0.00000 0.00225 0.00225 2.66422 R25 2.30787 -0.00112 0.00000 -0.00269 -0.00269 2.30519 A1 2.09279 -0.00038 0.00000 -0.00602 -0.00607 2.08672 A2 2.10414 -0.00021 0.00000 -0.00016 -0.00015 2.10399 A3 1.61605 0.00019 0.00000 0.00429 0.00427 1.62032 A4 2.01455 0.00060 0.00000 0.00612 0.00619 2.02074 A5 1.74708 -0.00028 0.00000 0.00100 0.00084 1.74792 A6 1.70662 0.00003 0.00000 -0.00554 -0.00542 1.70120 A7 2.06199 -0.00064 0.00000 -0.00224 -0.00233 2.05966 A8 2.10838 -0.00011 0.00000 -0.00089 -0.00085 2.10753 A9 2.09894 0.00077 0.00000 0.00358 0.00361 2.10255 A10 2.06169 -0.00020 0.00000 -0.00045 -0.00057 2.06113 A11 2.09868 0.00070 0.00000 0.00396 0.00400 2.10268 A12 2.10919 -0.00047 0.00000 -0.00329 -0.00322 2.10596 A13 2.08827 -0.00001 0.00000 0.00326 0.00317 2.09144 A14 2.10280 -0.00034 0.00000 -0.00265 -0.00260 2.10020 A15 1.61523 0.00055 0.00000 -0.00382 -0.00388 1.61135 A16 2.02549 0.00027 0.00000 -0.00159 -0.00155 2.02394 A17 1.74325 -0.00043 0.00000 0.00185 0.00179 1.74503 A18 1.69780 0.00004 0.00000 0.00463 0.00473 1.70253 A19 1.97782 0.00085 0.00000 0.00391 0.00360 1.98142 A20 1.92012 0.00032 0.00000 0.00236 0.00248 1.92260 A21 1.87055 0.00001 0.00000 0.00506 0.00513 1.87567 A22 1.92574 -0.00085 0.00000 -0.00724 -0.00719 1.91854 A23 1.90684 -0.00045 0.00000 -0.00177 -0.00167 1.90516 A24 1.85808 0.00009 0.00000 -0.00237 -0.00244 1.85564 A25 1.98100 0.00031 0.00000 0.00049 0.00014 1.98113 A26 1.91990 0.00036 0.00000 0.00401 0.00411 1.92401 A27 1.87227 0.00028 0.00000 -0.00049 -0.00038 1.87189 A28 1.92152 -0.00051 0.00000 -0.00221 -0.00213 1.91939 A29 1.90942 -0.00047 0.00000 -0.00465 -0.00452 1.90489 A30 1.85484 0.00003 0.00000 0.00300 0.00294 1.85777 A31 1.90373 -0.00010 0.00000 0.00101 0.00099 1.90472 A32 2.35145 0.00013 0.00000 0.00013 0.00014 2.35159 A33 2.02793 -0.00003 0.00000 -0.00114 -0.00113 2.02680 A34 1.73099 0.00006 0.00000 0.01105 0.01121 1.74220 A35 1.87214 0.00002 0.00000 0.00511 0.00472 1.87686 A36 1.58156 -0.00011 0.00000 -0.01780 -0.01764 1.56392 A37 1.86659 -0.00009 0.00000 -0.00092 -0.00095 1.86564 A38 2.09917 -0.00007 0.00000 -0.00004 -0.00004 2.09913 A39 2.19705 0.00018 0.00000 0.00306 0.00311 2.20016 A40 1.87731 -0.00005 0.00000 -0.00410 -0.00449 1.87283 A41 1.74055 0.00010 0.00000 -0.01264 -0.01251 1.72804 A42 1.55353 0.00000 0.00000 0.01408 0.01424 1.56777 A43 1.86728 -0.00012 0.00000 0.00022 0.00021 1.86749 A44 2.20165 0.00018 0.00000 -0.00059 -0.00056 2.20109 A45 2.10233 -0.00008 0.00000 0.00063 0.00064 2.10296 A46 1.90362 0.00009 0.00000 0.00014 0.00011 1.90373 A47 2.35454 -0.00016 0.00000 -0.00013 -0.00015 2.35440 A48 2.02502 0.00007 0.00000 0.00003 0.00002 2.02504 A49 1.88318 0.00022 0.00000 -0.00033 -0.00034 1.88284 D1 0.59735 -0.00011 0.00000 0.00489 0.00484 0.60219 D2 -2.72202 0.00007 0.00000 0.00810 0.00800 -2.71402 D3 -2.96006 0.00006 0.00000 0.00615 0.00619 -2.95386 D4 0.00377 0.00023 0.00000 0.00936 0.00935 0.01311 D5 -1.20406 0.00018 0.00000 0.00224 0.00242 -1.20164 D6 1.75976 0.00035 0.00000 0.00545 0.00557 1.76533 D7 -0.55578 -0.00009 0.00000 -0.03584 -0.03583 -0.59160 D8 -2.71735 0.00008 0.00000 -0.03638 -0.03629 -2.75363 D9 1.55552 -0.00029 0.00000 -0.04171 -0.04168 1.51385 D10 2.98117 -0.00008 0.00000 -0.03578 -0.03583 2.94534 D11 0.81960 0.00009 0.00000 -0.03631 -0.03629 0.78331 D12 -1.19072 -0.00028 0.00000 -0.04165 -0.04168 -1.23240 D13 1.17113 -0.00014 0.00000 -0.03178 -0.03191 1.13922 D14 -0.99044 0.00003 0.00000 -0.03232 -0.03237 -1.02281 D15 -3.00075 -0.00034 0.00000 -0.03765 -0.03776 -3.03851 D16 2.99474 0.00004 0.00000 -0.03179 -0.03177 2.96297 D17 1.05628 0.00011 0.00000 -0.03665 -0.03665 1.01963 D18 -1.17963 -0.00004 0.00000 -0.03408 -0.03412 -1.21375 D19 0.88288 0.00044 0.00000 -0.02677 -0.02667 0.85621 D20 -1.05557 0.00051 0.00000 -0.03163 -0.03156 -1.08713 D21 2.99170 0.00035 0.00000 -0.02906 -0.02903 2.96268 D22 -1.17097 -0.00013 0.00000 -0.03190 -0.03187 -1.20284 D23 -3.10942 -0.00006 0.00000 -0.03677 -0.03675 3.13701 D24 0.93785 -0.00022 0.00000 -0.03420 -0.03422 0.90363 D25 -0.00510 -0.00004 0.00000 0.01130 0.01127 0.00616 D26 2.96140 0.00013 0.00000 0.01235 0.01228 2.97368 D27 -2.96992 -0.00012 0.00000 0.00857 0.00859 -2.96133 D28 -0.00342 0.00005 0.00000 0.00962 0.00961 0.00618 D29 -0.60293 0.00016 0.00000 0.00234 0.00233 -0.60060 D30 2.93768 0.00032 0.00000 0.00550 0.00546 2.94313 D31 1.19271 -0.00001 0.00000 0.00280 0.00265 1.19536 D32 2.71485 -0.00013 0.00000 0.00053 0.00056 2.71541 D33 -0.02772 0.00003 0.00000 0.00368 0.00368 -0.02404 D34 -1.77269 -0.00030 0.00000 0.00098 0.00088 -1.77182 D35 0.59156 0.00029 0.00000 -0.03139 -0.03138 0.56018 D36 2.75651 0.00004 0.00000 -0.03622 -0.03628 2.72023 D37 -1.51336 0.00031 0.00000 -0.03503 -0.03505 -1.54841 D38 -2.93193 0.00000 0.00000 -0.03471 -0.03467 -2.96661 D39 -0.76698 -0.00025 0.00000 -0.03955 -0.03957 -0.80655 D40 1.24634 0.00003 0.00000 -0.03836 -0.03834 1.20799 D41 -1.13085 -0.00011 0.00000 -0.02885 -0.02871 -1.15956 D42 1.03411 -0.00035 0.00000 -0.03368 -0.03362 1.00049 D43 3.04742 -0.00008 0.00000 -0.03249 -0.03238 3.01504 D44 -1.01772 -0.00051 0.00000 -0.03955 -0.03950 -1.05721 D45 -2.96231 -0.00040 0.00000 -0.03338 -0.03337 -2.99568 D46 1.21331 -0.00033 0.00000 -0.03565 -0.03559 1.17772 D47 1.08870 -0.00045 0.00000 -0.03679 -0.03686 1.05184 D48 -0.85590 -0.00034 0.00000 -0.03063 -0.03073 -0.88663 D49 -2.96346 -0.00027 0.00000 -0.03290 -0.03294 -2.99641 D50 -3.13252 -0.00026 0.00000 -0.03678 -0.03677 3.11390 D51 1.20607 -0.00015 0.00000 -0.03061 -0.03064 1.17543 D52 -0.90149 -0.00008 0.00000 -0.03289 -0.03286 -0.93435 D53 -0.02421 0.00008 0.00000 0.04598 0.04601 0.02181 D54 2.13648 0.00038 0.00000 0.04990 0.04987 2.18635 D55 -2.11449 -0.00015 0.00000 0.04954 0.04957 -2.06493 D56 -2.18610 -0.00031 0.00000 0.04557 0.04565 -2.14045 D57 -0.02541 -0.00001 0.00000 0.04949 0.04950 0.02409 D58 2.00680 -0.00055 0.00000 0.04914 0.04920 2.05600 D59 2.06003 0.00033 0.00000 0.05367 0.05368 2.11371 D60 -2.06246 0.00063 0.00000 0.05759 0.05753 -2.00493 D61 -0.03026 0.00010 0.00000 0.05724 0.05723 0.02698 D62 -1.92086 0.00002 0.00000 -0.02077 -0.02049 -1.94135 D63 0.02200 0.00004 0.00000 -0.01118 -0.01123 0.01077 D64 2.68438 0.00013 0.00000 -0.00644 -0.00643 2.67795 D65 1.23456 -0.00026 0.00000 -0.01996 -0.01973 1.21483 D66 -3.10577 -0.00024 0.00000 -0.01037 -0.01047 -3.11624 D67 -0.44339 -0.00014 0.00000 -0.00563 -0.00567 -0.44905 D68 -0.02706 0.00007 0.00000 0.00412 0.00421 -0.02285 D69 3.10359 0.00028 0.00000 0.00349 0.00361 3.10720 D70 -0.02133 -0.00013 0.00000 0.04315 0.04317 0.02184 D71 1.83531 -0.00009 0.00000 0.02731 0.02736 1.86267 D72 -1.80242 -0.00017 0.00000 0.02809 0.02818 -1.77424 D73 -1.86482 -0.00017 0.00000 0.02906 0.02904 -1.83578 D74 -0.00818 -0.00013 0.00000 0.01323 0.01323 0.00505 D75 2.63727 -0.00021 0.00000 0.01400 0.01405 2.65133 D76 1.79055 -0.00017 0.00000 0.02518 0.02509 1.81564 D77 -2.63600 -0.00013 0.00000 0.00934 0.00929 -2.62672 D78 0.00946 -0.00021 0.00000 0.01011 0.01011 0.01957 D79 1.94432 0.00012 0.00000 -0.02063 -0.02090 1.92342 D80 -1.19266 -0.00015 0.00000 -0.03270 -0.03292 -1.22558 D81 -0.00814 0.00017 0.00000 -0.01120 -0.01116 -0.01930 D82 3.13806 -0.00009 0.00000 -0.02327 -0.02318 3.11488 D83 -2.68752 0.00016 0.00000 -0.01151 -0.01152 -2.69904 D84 0.45868 -0.00011 0.00000 -0.02358 -0.02354 0.43514 D85 0.02194 -0.00015 0.00000 0.00414 0.00407 0.02600 D86 -3.12329 0.00006 0.00000 0.01366 0.01354 -3.10975 Item Value Threshold Converged? Maximum Force 0.005466 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.143823 0.001800 NO RMS Displacement 0.032100 0.001200 NO Predicted change in Energy=-1.805476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.306142 -0.839116 0.984576 2 6 0 -3.040210 -0.865306 0.398610 3 6 0 -2.448552 0.355206 0.058731 4 6 0 -3.154509 1.525463 0.331977 5 6 0 -4.640099 1.537393 0.222443 6 6 0 -5.285311 0.205672 0.572678 7 1 0 -2.457881 -1.797259 0.359528 8 1 0 -4.736856 -1.751276 1.428787 9 1 0 -2.657180 2.506131 0.256064 10 1 0 -5.069441 2.352228 0.866707 11 1 0 -4.898500 1.805029 -0.840245 12 1 0 -6.057768 0.352750 1.375711 13 1 0 -5.833437 -0.187256 -0.328533 14 1 0 -1.395964 0.395978 -0.257012 15 6 0 -4.847796 0.378766 3.478689 16 6 0 -3.558739 0.039331 2.815059 17 6 0 -2.937111 1.260519 2.477765 18 6 0 -3.839578 2.350454 2.939834 19 8 0 -4.991381 1.780323 3.519453 20 1 0 -3.049259 -0.898958 3.048436 21 1 0 -1.862129 1.432182 2.386700 22 8 0 -3.792881 3.569369 2.929678 23 8 0 -5.752380 -0.268936 3.980186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395216 0.000000 3 C 2.394627 1.398294 0.000000 4 C 2.709867 2.394428 1.393751 0.000000 5 C 2.517969 2.891996 2.495445 1.489670 0.000000 6 C 1.489972 2.493547 2.886816 2.517956 1.520672 7 H 2.173658 1.099622 2.173400 3.395075 3.987577 8 H 1.102213 2.173664 3.398625 3.800504 3.504279 9 H 3.800064 3.396118 2.170011 1.102183 2.207159 10 H 3.283473 3.832678 3.392637 2.153240 1.123996 11 H 3.266859 3.481192 2.985363 2.119850 1.125924 12 H 2.154466 3.397653 3.841989 3.300538 2.177887 13 H 2.117028 2.964896 3.449882 3.247512 2.168420 14 H 3.396489 2.173528 1.099681 2.171434 3.472336 15 C 2.827936 3.781795 4.177684 3.752857 3.462469 16 C 2.163550 2.631818 2.988249 2.921932 3.183581 17 C 2.917589 2.975340 2.628689 2.172985 2.839596 18 C 3.770155 4.175873 3.770507 2.819725 2.947221 19 O 3.708991 4.532779 4.524770 3.687690 3.324559 20 H 2.417199 2.650055 3.297288 3.642533 4.056207 21 H 3.619109 3.258655 2.631200 2.429164 3.523095 22 O 4.845782 5.161314 4.514466 3.366470 3.489388 23 O 3.374965 4.532021 5.165525 4.824753 4.315163 6 7 8 9 10 6 C 0.000000 7 H 3.471531 0.000000 8 H 2.205306 2.517768 0.000000 9 H 3.507054 4.309245 4.881172 0.000000 10 H 2.177327 4.929068 4.155152 2.493106 0.000000 11 H 2.168851 4.513596 4.221604 2.591708 1.800648 12 H 1.123915 4.314435 2.484864 4.177877 2.287747 13 H 1.125618 3.802619 2.595539 4.205318 2.908826 14 H 3.981410 2.513579 4.314415 2.511306 4.310927 15 C 2.943855 4.491764 2.958290 4.439571 3.281178 16 C 2.834959 3.258003 2.552642 3.666929 3.380501 17 C 3.202515 3.750546 3.662013 2.562395 2.886896 18 C 3.506231 5.076474 4.462348 2.936822 2.410481 19 O 3.354013 5.403965 4.111916 4.077377 2.714817 20 H 3.514188 2.896014 2.489516 4.421052 4.405824 21 H 4.063641 3.859228 4.395003 2.514972 3.666567 22 O 4.370041 6.098245 5.608300 3.093300 2.714201 23 O 3.471962 5.128222 3.120618 5.581250 4.126822 11 12 13 14 15 11 H 0.000000 12 H 2.891968 0.000000 13 H 2.259459 1.801771 0.000000 14 H 3.820124 4.939643 4.476209 0.000000 15 C 4.548625 2.426360 3.973262 5.086345 0.000000 16 C 4.274798 2.900879 3.886871 3.773912 1.489057 17 C 3.892650 3.431773 4.284864 3.256006 2.330247 18 C 3.963307 3.370113 4.593220 4.473371 2.279127 19 O 4.360757 2.787611 4.403115 5.394917 1.409482 20 H 5.084592 3.662773 4.434195 3.916150 2.247762 21 H 4.446542 4.448669 5.076058 2.877541 3.349079 22 O 4.306693 4.229795 5.375132 5.096138 3.405027 23 O 5.316672 2.695004 4.310256 6.113455 1.220365 16 17 18 19 20 16 C 0.000000 17 C 1.411201 0.000000 18 C 2.331464 1.488594 0.000000 19 O 2.362136 2.361215 1.409843 0.000000 20 H 1.092896 2.236422 3.345904 3.342491 0.000000 21 H 2.236517 1.092405 2.249330 3.346125 2.698405 22 O 3.539651 2.503469 1.219852 2.232695 4.531339 23 O 2.502921 3.538678 3.406222 2.234022 2.927790 21 22 23 21 H 0.000000 22 O 2.930904 0.000000 23 O 4.535092 4.435740 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384943 -1.347971 0.108079 2 6 0 -2.310435 -0.664827 -0.681482 3 6 0 -2.294977 0.733038 -0.650520 4 6 0 -1.351763 1.361179 0.160854 5 6 0 -0.952034 0.736405 1.452749 6 6 0 -0.986565 -0.783678 1.428262 7 1 0 -2.916210 -1.199339 -1.427473 8 1 0 -1.238340 -2.433647 -0.013121 9 1 0 -1.178689 2.446353 0.075703 10 1 0 0.070785 1.091491 1.754613 11 1 0 -1.662368 1.109457 2.242663 12 1 0 0.011032 -1.195440 1.742004 13 1 0 -1.734415 -1.148154 2.186480 14 1 0 -2.892936 1.313430 -1.368077 15 6 0 1.414458 -1.143610 -0.236614 16 6 0 0.287131 -0.701361 -1.103124 17 6 0 0.295220 0.709807 -1.098125 18 6 0 1.430896 1.135457 -0.235006 19 8 0 2.069587 -0.009333 0.283829 20 1 0 -0.065349 -1.339781 -1.917126 21 1 0 -0.065286 1.358568 -1.899681 22 8 0 1.905454 2.209379 0.095939 23 8 0 1.873689 -2.226243 0.089430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195391 0.8814571 0.6762321 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6222617131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.013361 0.000206 0.013839 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503730926779E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425072 -0.000129926 -0.000319313 2 6 0.000427654 0.001434375 -0.000128035 3 6 -0.000236041 -0.002301102 0.000446054 4 6 0.000074233 0.000320244 0.000031079 5 6 0.000448929 0.000812840 0.000145817 6 6 -0.000033989 -0.000656049 0.000504417 7 1 -0.000121000 0.000219703 -0.000316363 8 1 0.000123183 -0.000122482 -0.000045053 9 1 -0.000196688 0.000225899 -0.000022873 10 1 -0.000082660 0.000293349 -0.000107820 11 1 0.000167169 0.000093306 -0.000100252 12 1 -0.000091034 -0.000116683 0.000043211 13 1 -0.000359951 -0.000166379 -0.000162077 14 1 -0.000168415 -0.000271372 -0.000056160 15 6 0.000833031 0.000028571 0.000579150 16 6 -0.000147820 0.001081484 -0.000286040 17 6 -0.001276553 -0.000030929 0.000072050 18 6 0.000341019 -0.001690467 0.000162681 19 8 0.000257810 -0.000531692 -0.000064432 20 1 0.000107161 0.000251494 -0.000025374 21 1 -0.000059787 -0.000067614 0.000243783 22 8 0.000138102 0.001495746 -0.000349231 23 8 -0.000569425 -0.000172315 -0.000245221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301102 RMS 0.000548541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757576 RMS 0.000274527 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 26 29 31 32 33 34 35 36 38 39 51 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09770 0.00150 0.00448 0.00785 0.00948 Eigenvalues --- 0.01156 0.01567 0.01894 0.01961 0.02231 Eigenvalues --- 0.02759 0.03259 0.03373 0.03484 0.03765 Eigenvalues --- 0.04251 0.04748 0.05003 0.05121 0.06457 Eigenvalues --- 0.06706 0.07195 0.07515 0.07647 0.08718 Eigenvalues --- 0.08744 0.09117 0.09535 0.09833 0.10467 Eigenvalues --- 0.11915 0.13465 0.14400 0.14857 0.15750 Eigenvalues --- 0.16282 0.20482 0.23670 0.25070 0.26088 Eigenvalues --- 0.27345 0.29583 0.32594 0.33966 0.36676 Eigenvalues --- 0.37051 0.37136 0.37209 0.37231 0.37234 Eigenvalues --- 0.37263 0.37320 0.37522 0.37772 0.38490 Eigenvalues --- 0.39042 0.39383 0.45426 0.46336 0.56633 Eigenvalues --- 0.61002 1.04740 1.119341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R1 1 0.59595 0.57443 -0.15850 0.14283 -0.13540 D32 R20 R5 D83 D67 1 0.13449 -0.13354 0.11648 -0.10848 0.10402 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14737 -0.13540 -0.00022 -0.09770 2 R2 -0.05201 -0.03362 -0.00020 0.00150 3 R3 -0.00069 -0.00359 0.00001 0.00448 4 R4 -0.40160 0.57443 -0.00025 0.00785 5 R5 -0.08663 0.11648 -0.00019 0.00948 6 R6 -0.00064 -0.00228 -0.00025 0.01156 7 R7 0.05764 -0.15850 0.00040 0.01567 8 R8 -0.00064 -0.00055 -0.00010 0.01894 9 R9 0.05316 -0.02602 0.00005 0.01961 10 R10 -0.00069 -0.00299 0.00020 0.02231 11 R11 -0.43812 0.59595 -0.00011 0.02759 12 R12 0.00825 -0.01612 0.00010 0.03259 13 R13 -0.00116 0.00016 -0.00006 0.03373 14 R14 -0.00120 0.00120 0.00000 0.03484 15 R15 -0.00116 0.00196 -0.00009 0.03765 16 R16 -0.00120 0.00262 -0.00032 0.04251 17 R17 0.00689 -0.01433 -0.00016 0.04748 18 R18 0.01924 -0.01351 -0.00008 0.05003 19 R19 0.00082 -0.00704 -0.00010 0.05121 20 R20 0.10462 -0.13354 0.00022 0.06457 21 R21 -0.00049 -0.00528 -0.00034 0.06706 22 R22 -0.01456 -0.00728 -0.00017 0.07195 23 R23 -0.00048 -0.01229 -0.00005 0.07515 24 R24 0.00076 -0.00314 -0.00005 0.07647 25 R25 0.00083 0.00194 0.00009 0.08718 26 A1 -0.00671 0.02995 -0.00010 0.08744 27 A2 -0.02463 -0.00977 0.00002 0.09117 28 A3 0.01148 -0.03670 0.00014 0.09535 29 A4 0.03105 0.01914 -0.00010 0.09833 30 A5 -0.01733 -0.02112 0.00012 0.10467 31 A6 0.00430 -0.04095 -0.00029 0.11915 32 A7 0.04080 0.01323 0.00016 0.13465 33 A8 -0.02230 0.00472 -0.00050 0.14400 34 A9 -0.01846 -0.01815 0.00001 0.14857 35 A10 -0.04283 0.00402 0.00008 0.15750 36 A11 0.01876 -0.02855 0.00035 0.16282 37 A12 0.02338 0.01956 -0.00006 0.20482 38 A13 0.00451 0.03075 0.00019 0.23670 39 A14 0.02342 0.01615 -0.00033 0.25070 40 A15 -0.02055 -0.02566 0.00033 0.26088 41 A16 -0.02775 -0.00942 0.00099 0.27345 42 A17 -0.00192 -0.03751 -0.00055 0.29583 43 A18 0.02439 -0.03218 0.00053 0.32594 44 A19 0.03916 0.02029 -0.00019 0.33966 45 A20 -0.01726 -0.00714 0.00107 0.36676 46 A21 -0.00634 -0.00894 -0.00047 0.37051 47 A22 -0.01234 0.00130 -0.00010 0.37136 48 A23 -0.01116 -0.01219 0.00010 0.37209 49 A24 0.00612 0.00545 0.00003 0.37231 50 A25 -0.04054 0.00228 -0.00009 0.37234 51 A26 0.01431 0.00900 -0.00010 0.37263 52 A27 0.00983 -0.00715 0.00044 0.37320 53 A28 0.01082 0.00516 -0.00013 0.37522 54 A29 0.01226 -0.00770 -0.00087 0.37772 55 A30 -0.00456 -0.00249 -0.00022 0.38490 56 A31 0.01251 -0.00717 0.00000 0.39042 57 A32 -0.00857 0.00163 -0.00006 0.39383 58 A33 -0.00385 0.00514 0.00028 0.45426 59 A34 0.06370 -0.05300 -0.00088 0.46336 60 A35 0.02603 -0.01900 0.00098 0.56633 61 A36 -0.05610 -0.03488 -0.00155 0.61002 62 A37 -0.03992 0.02291 0.00142 1.04740 63 A38 0.00964 0.00624 0.00038 1.11934 64 A39 0.01941 0.02441 0.000001000.00000 65 A40 0.01165 -0.03147 0.000001000.00000 66 A41 -0.04468 -0.01655 0.000001000.00000 67 A42 0.05131 -0.07283 0.000001000.00000 68 A43 0.02003 0.01227 0.000001000.00000 69 A44 -0.03053 0.03511 0.000001000.00000 70 A45 -0.00292 0.01537 0.000001000.00000 71 A46 -0.00951 -0.00652 0.000001000.00000 72 A47 0.00287 0.01290 0.000001000.00000 73 A48 0.00673 -0.00633 0.000001000.00000 74 A49 0.02062 -0.02015 0.000001000.00000 75 D1 0.08623 -0.08656 0.000001000.00000 76 D2 0.08475 -0.08968 0.000001000.00000 77 D3 0.09272 0.02621 0.000001000.00000 78 D4 0.09124 0.02308 0.000001000.00000 79 D5 0.10084 -0.04569 0.000001000.00000 80 D6 0.09936 -0.04882 0.000001000.00000 81 D7 0.00125 0.08736 0.000001000.00000 82 D8 0.00582 0.07195 0.000001000.00000 83 D9 -0.00168 0.07420 0.000001000.00000 84 D10 0.00743 -0.01333 0.000001000.00000 85 D11 0.01200 -0.02875 0.000001000.00000 86 D12 0.00450 -0.02650 0.000001000.00000 87 D13 0.00253 0.03943 0.000001000.00000 88 D14 0.00709 0.02401 0.000001000.00000 89 D15 -0.00041 0.02626 0.000001000.00000 90 D16 -0.11135 0.01626 0.000001000.00000 91 D17 -0.10168 0.01865 0.000001000.00000 92 D18 -0.10656 0.01072 0.000001000.00000 93 D19 -0.10433 -0.00237 0.000001000.00000 94 D20 -0.09466 0.00002 0.000001000.00000 95 D21 -0.09954 -0.00791 0.000001000.00000 96 D22 -0.13372 -0.00607 0.000001000.00000 97 D23 -0.12405 -0.00368 0.000001000.00000 98 D24 -0.12893 -0.01161 0.000001000.00000 99 D25 -0.09661 -0.00492 0.000001000.00000 100 D26 -0.09881 -0.03477 0.000001000.00000 101 D27 -0.09471 -0.00418 0.000001000.00000 102 D28 -0.09691 -0.03403 0.000001000.00000 103 D29 0.07466 0.09958 0.000001000.00000 104 D30 0.08045 -0.00482 0.000001000.00000 105 D31 0.06092 0.04584 0.000001000.00000 106 D32 0.07736 0.13449 0.000001000.00000 107 D33 0.08315 0.03010 0.000001000.00000 108 D34 0.06362 0.08076 0.000001000.00000 109 D35 0.01197 -0.08853 0.000001000.00000 110 D36 0.01117 -0.07745 0.000001000.00000 111 D37 0.00589 -0.07969 0.000001000.00000 112 D38 0.01749 0.01668 0.000001000.00000 113 D39 0.01669 0.02776 0.000001000.00000 114 D40 0.01140 0.02552 0.000001000.00000 115 D41 0.03625 -0.04356 0.000001000.00000 116 D42 0.03545 -0.03248 0.000001000.00000 117 D43 0.03017 -0.03472 0.000001000.00000 118 D44 -0.09815 0.00078 0.000001000.00000 119 D45 -0.10564 0.00310 0.000001000.00000 120 D46 -0.10798 0.00231 0.000001000.00000 121 D47 -0.09852 0.02075 0.000001000.00000 122 D48 -0.10601 0.02307 0.000001000.00000 123 D49 -0.10835 0.02228 0.000001000.00000 124 D50 -0.12138 -0.00696 0.000001000.00000 125 D51 -0.12887 -0.00465 0.000001000.00000 126 D52 -0.13121 -0.00544 0.000001000.00000 127 D53 -0.02062 0.00207 0.000001000.00000 128 D54 -0.02317 0.01954 0.000001000.00000 129 D55 -0.01544 0.01502 0.000001000.00000 130 D56 -0.01705 -0.00435 0.000001000.00000 131 D57 -0.01960 0.01312 0.000001000.00000 132 D58 -0.01187 0.00860 0.000001000.00000 133 D59 -0.01102 -0.00464 0.000001000.00000 134 D60 -0.01357 0.01283 0.000001000.00000 135 D61 -0.00584 0.00831 0.000001000.00000 136 D62 -0.08654 -0.00513 0.000001000.00000 137 D63 -0.04522 -0.03979 0.000001000.00000 138 D64 -0.06090 0.06654 0.000001000.00000 139 D65 -0.09406 0.03236 0.000001000.00000 140 D66 -0.05274 -0.00230 0.000001000.00000 141 D67 -0.06842 0.10402 0.000001000.00000 142 D68 0.11199 0.05345 0.000001000.00000 143 D69 0.11786 0.02378 0.000001000.00000 144 D70 0.06629 -0.02061 0.000001000.00000 145 D71 0.02901 -0.04687 0.000001000.00000 146 D72 0.00336 0.08497 0.000001000.00000 147 D73 0.00062 0.03725 0.000001000.00000 148 D74 -0.03666 0.01099 0.000001000.00000 149 D75 -0.06231 0.14283 0.000001000.00000 150 D76 0.02245 -0.07062 0.000001000.00000 151 D77 -0.01483 -0.09688 0.000001000.00000 152 D78 -0.04048 0.03496 0.000001000.00000 153 D79 0.10828 -0.01581 0.000001000.00000 154 D80 0.12648 -0.00670 0.000001000.00000 155 D81 0.10727 0.02124 0.000001000.00000 156 D82 0.12548 0.03035 0.000001000.00000 157 D83 0.14113 -0.10848 0.000001000.00000 158 D84 0.15934 -0.09937 0.000001000.00000 159 D85 -0.13519 -0.04665 0.000001000.00000 160 D86 -0.14954 -0.05393 0.000001000.00000 RFO step: Lambda0=4.732323306D-07 Lambda=-8.85803981D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01540505 RMS(Int)= 0.00009259 Iteration 2 RMS(Cart)= 0.00012101 RMS(Int)= 0.00002506 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63658 -0.00028 0.00000 -0.00111 -0.00110 2.63548 R2 2.81564 -0.00004 0.00000 0.00008 0.00007 2.81571 R3 2.08288 0.00004 0.00000 0.00020 0.00020 2.08308 R4 4.08852 0.00016 0.00000 0.00701 0.00701 4.09552 R5 2.64239 -0.00176 0.00000 -0.00252 -0.00250 2.63989 R6 2.07799 -0.00024 0.00000 -0.00029 -0.00029 2.07769 R7 2.63381 0.00094 0.00000 0.00062 0.00063 2.63443 R8 2.07810 -0.00016 0.00000 -0.00031 -0.00031 2.07779 R9 2.81507 -0.00021 0.00000 0.00011 0.00011 2.81518 R10 2.08282 0.00011 0.00000 0.00010 0.00010 2.08293 R11 4.10635 -0.00003 0.00000 0.00253 0.00252 4.10887 R12 2.87365 0.00090 0.00000 0.00266 0.00265 2.87631 R13 2.12404 0.00018 0.00000 0.00016 0.00016 2.12420 R14 2.12769 0.00008 0.00000 0.00050 0.00050 2.12819 R15 2.12389 0.00008 0.00000 0.00014 0.00014 2.12403 R16 2.12711 0.00036 0.00000 0.00091 0.00091 2.12802 R17 2.81391 -0.00038 0.00000 -0.00107 -0.00107 2.81284 R18 2.66354 -0.00025 0.00000 -0.00016 -0.00015 2.66338 R19 2.30616 0.00041 0.00000 0.00047 0.00047 2.30663 R20 2.66678 -0.00084 0.00000 -0.00188 -0.00189 2.66489 R21 2.06527 -0.00017 0.00000 -0.00035 -0.00035 2.06492 R22 2.81303 -0.00074 0.00000 -0.00125 -0.00126 2.81178 R23 2.06435 -0.00009 0.00000 0.00013 0.00013 2.06448 R24 2.66422 0.00009 0.00000 0.00007 0.00007 2.66429 R25 2.30519 0.00150 0.00000 0.00138 0.00138 2.30656 A1 2.08672 0.00008 0.00000 0.00190 0.00190 2.08861 A2 2.10399 -0.00010 0.00000 -0.00137 -0.00137 2.10262 A3 1.62032 0.00017 0.00000 -0.00133 -0.00134 1.61898 A4 2.02074 0.00000 0.00000 0.00097 0.00097 2.02171 A5 1.74792 -0.00021 0.00000 -0.00400 -0.00404 1.74389 A6 1.70120 0.00008 0.00000 0.00150 0.00154 1.70273 A7 2.05966 0.00037 0.00000 0.00173 0.00171 2.06136 A8 2.10753 -0.00002 0.00000 0.00022 0.00023 2.10776 A9 2.10255 -0.00034 0.00000 -0.00102 -0.00102 2.10153 A10 2.06113 0.00007 0.00000 0.00050 0.00047 2.06160 A11 2.10268 -0.00031 0.00000 -0.00136 -0.00136 2.10133 A12 2.10596 0.00025 0.00000 0.00166 0.00167 2.10763 A13 2.09144 -0.00005 0.00000 -0.00134 -0.00134 2.09010 A14 2.10020 0.00027 0.00000 0.00241 0.00241 2.10261 A15 1.61135 0.00010 0.00000 0.00594 0.00591 1.61727 A16 2.02394 -0.00022 0.00000 -0.00136 -0.00136 2.02258 A17 1.74503 -0.00013 0.00000 -0.00516 -0.00519 1.73985 A18 1.70253 0.00005 0.00000 -0.00007 -0.00004 1.70249 A19 1.98142 -0.00026 0.00000 -0.00018 -0.00023 1.98119 A20 1.92260 0.00003 0.00000 0.00121 0.00123 1.92383 A21 1.87567 -0.00003 0.00000 -0.00221 -0.00220 1.87348 A22 1.91854 0.00025 0.00000 0.00179 0.00180 1.92034 A23 1.90516 0.00011 0.00000 0.00004 0.00007 1.90523 A24 1.85564 -0.00010 0.00000 -0.00082 -0.00083 1.85482 A25 1.98113 -0.00021 0.00000 0.00026 0.00019 1.98133 A26 1.92401 0.00005 0.00000 0.00034 0.00036 1.92437 A27 1.87189 0.00001 0.00000 0.00088 0.00090 1.87279 A28 1.91939 0.00017 0.00000 0.00061 0.00062 1.92000 A29 1.90489 0.00009 0.00000 0.00033 0.00036 1.90525 A30 1.85777 -0.00011 0.00000 -0.00261 -0.00262 1.85515 A31 1.90472 -0.00032 0.00000 -0.00130 -0.00132 1.90339 A32 2.35159 0.00025 0.00000 0.00136 0.00135 2.35294 A33 2.02680 0.00007 0.00000 0.00006 0.00005 2.02685 A34 1.74220 -0.00004 0.00000 -0.00341 -0.00337 1.73883 A35 1.87686 0.00005 0.00000 -0.00091 -0.00101 1.87584 A36 1.56392 0.00000 0.00000 0.00161 0.00165 1.56557 A37 1.86564 0.00022 0.00000 0.00129 0.00130 1.86694 A38 2.09913 -0.00001 0.00000 0.00170 0.00169 2.10083 A39 2.20016 -0.00022 0.00000 -0.00176 -0.00175 2.19841 A40 1.87283 0.00005 0.00000 0.00166 0.00154 1.87437 A41 1.72804 -0.00005 0.00000 0.01112 0.01116 1.73920 A42 1.56777 0.00003 0.00000 -0.00531 -0.00526 1.56251 A43 1.86749 0.00024 0.00000 0.00005 0.00003 1.86753 A44 2.20109 -0.00025 0.00000 -0.00160 -0.00159 2.19949 A45 2.10296 0.00000 0.00000 -0.00154 -0.00154 2.10142 A46 1.90373 -0.00027 0.00000 -0.00045 -0.00047 1.90326 A47 2.35440 -0.00012 0.00000 -0.00040 -0.00039 2.35401 A48 2.02504 0.00039 0.00000 0.00086 0.00087 2.02591 A49 1.88284 0.00013 0.00000 0.00069 0.00067 1.88351 D1 0.60219 0.00011 0.00000 -0.00172 -0.00173 0.60046 D2 -2.71402 0.00012 0.00000 0.00415 0.00413 -2.70989 D3 -2.95386 0.00007 0.00000 0.00265 0.00266 -2.95121 D4 0.01311 0.00008 0.00000 0.00852 0.00852 0.02163 D5 -1.20164 0.00024 0.00000 0.00338 0.00343 -1.19822 D6 1.76533 0.00025 0.00000 0.00925 0.00929 1.77462 D7 -0.59160 0.00002 0.00000 0.01572 0.01572 -0.57589 D8 -2.75363 -0.00009 0.00000 0.01446 0.01449 -2.73915 D9 1.51385 0.00001 0.00000 0.01690 0.01691 1.53076 D10 2.94534 0.00009 0.00000 0.01211 0.01208 2.95742 D11 0.78331 -0.00002 0.00000 0.01085 0.01085 0.79416 D12 -1.23240 0.00008 0.00000 0.01328 0.01328 -1.21912 D13 1.13922 0.00012 0.00000 0.01225 0.01220 1.15142 D14 -1.02281 0.00001 0.00000 0.01100 0.01097 -1.01184 D15 -3.03851 0.00011 0.00000 0.01343 0.01340 -3.02512 D16 2.96297 0.00008 0.00000 0.01780 0.01780 2.98077 D17 1.01963 -0.00016 0.00000 0.01806 0.01806 1.03769 D18 -1.21375 0.00006 0.00000 0.01953 0.01953 -1.19423 D19 0.85621 -0.00002 0.00000 0.01681 0.01682 0.87303 D20 -1.08713 -0.00025 0.00000 0.01707 0.01708 -1.07005 D21 2.96268 -0.00003 0.00000 0.01854 0.01855 2.98122 D22 -1.20284 0.00002 0.00000 0.01637 0.01637 -1.18647 D23 3.13701 -0.00022 0.00000 0.01663 0.01663 -3.12955 D24 0.90363 0.00001 0.00000 0.01810 0.01810 0.92172 D25 0.00616 -0.00005 0.00000 -0.00697 -0.00698 -0.00082 D26 2.97368 0.00003 0.00000 -0.00168 -0.00171 2.97197 D27 -2.96133 -0.00009 0.00000 -0.01296 -0.01295 -2.97428 D28 0.00618 -0.00002 0.00000 -0.00767 -0.00768 -0.00149 D29 -0.60060 -0.00004 0.00000 0.00264 0.00263 -0.59797 D30 2.94313 0.00002 0.00000 0.00378 0.00377 2.94690 D31 1.19536 -0.00014 0.00000 -0.00006 -0.00011 1.19524 D32 2.71541 -0.00005 0.00000 -0.00235 -0.00234 2.71307 D33 -0.02404 0.00001 0.00000 -0.00121 -0.00121 -0.02525 D34 -1.77182 -0.00015 0.00000 -0.00505 -0.00509 -1.77690 D35 0.56018 -0.00011 0.00000 0.01078 0.01079 0.57096 D36 2.72023 0.00005 0.00000 0.01394 0.01393 2.73416 D37 -1.54841 -0.00007 0.00000 0.01238 0.01237 -1.53604 D38 -2.96661 -0.00007 0.00000 0.01054 0.01055 -2.95605 D39 -0.80655 0.00009 0.00000 0.01370 0.01369 -0.79286 D40 1.20799 -0.00002 0.00000 0.01213 0.01213 1.22013 D41 -1.15956 -0.00014 0.00000 0.00725 0.00729 -1.15227 D42 1.00049 0.00002 0.00000 0.01041 0.01043 1.01092 D43 3.01504 -0.00010 0.00000 0.00884 0.00887 3.02391 D44 -1.05721 0.00044 0.00000 0.02215 0.02217 -1.03504 D45 -2.99568 0.00018 0.00000 0.01722 0.01722 -2.97846 D46 1.17772 0.00019 0.00000 0.01874 0.01876 1.19648 D47 1.05184 0.00039 0.00000 0.02135 0.02134 1.07319 D48 -0.88663 0.00013 0.00000 0.01642 0.01640 -0.87023 D49 -2.99641 0.00014 0.00000 0.01794 0.01793 -2.97847 D50 3.11390 0.00014 0.00000 0.01865 0.01866 3.13255 D51 1.17543 -0.00011 0.00000 0.01372 0.01371 1.18913 D52 -0.93435 -0.00011 0.00000 0.01524 0.01525 -0.91911 D53 0.02181 -0.00005 0.00000 -0.01875 -0.01875 0.00306 D54 2.18635 0.00000 0.00000 -0.01764 -0.01766 2.16869 D55 -2.06493 0.00001 0.00000 -0.02026 -0.02026 -2.08519 D56 -2.14045 -0.00009 0.00000 -0.02159 -0.02157 -2.16203 D57 0.02409 -0.00004 0.00000 -0.02048 -0.02049 0.00360 D58 2.05600 -0.00003 0.00000 -0.02310 -0.02309 2.03291 D59 2.11371 -0.00018 0.00000 -0.02164 -0.02164 2.09208 D60 -2.00493 -0.00013 0.00000 -0.02054 -0.02055 -2.02548 D61 0.02698 -0.00011 0.00000 -0.02315 -0.02315 0.00382 D62 -1.94135 -0.00005 0.00000 0.00222 0.00230 -1.93905 D63 0.01077 0.00006 0.00000 0.00027 0.00026 0.01102 D64 2.67795 -0.00003 0.00000 0.00199 0.00200 2.67995 D65 1.21483 -0.00028 0.00000 -0.00815 -0.00808 1.20675 D66 -3.11624 -0.00017 0.00000 -0.01009 -0.01013 -3.12636 D67 -0.44905 -0.00026 0.00000 -0.00838 -0.00838 -0.45744 D68 -0.02285 -0.00006 0.00000 0.00655 0.00658 -0.01628 D69 3.10720 0.00012 0.00000 0.01477 0.01479 3.12199 D70 0.02184 -0.00003 0.00000 -0.02344 -0.02344 -0.00160 D71 1.86267 0.00004 0.00000 -0.01027 -0.01025 1.85241 D72 -1.77424 0.00002 0.00000 -0.01696 -0.01693 -1.79117 D73 -1.83578 -0.00010 0.00000 -0.01976 -0.01977 -1.85556 D74 0.00505 -0.00003 0.00000 -0.00659 -0.00659 -0.00155 D75 2.65133 -0.00005 0.00000 -0.01328 -0.01327 2.63806 D76 1.81564 -0.00009 0.00000 -0.02290 -0.02293 1.79271 D77 -2.62672 -0.00002 0.00000 -0.00973 -0.00974 -2.63646 D78 0.01957 -0.00004 0.00000 -0.01642 -0.01642 0.00314 D79 1.92342 0.00010 0.00000 0.01703 0.01696 1.94039 D80 -1.22558 0.00017 0.00000 0.02065 0.02059 -1.20500 D81 -0.01930 0.00000 0.00000 0.01088 0.01089 -0.00841 D82 3.11488 0.00007 0.00000 0.01449 0.01451 3.12940 D83 -2.69904 0.00010 0.00000 0.01717 0.01717 -2.68187 D84 0.43514 0.00017 0.00000 0.02079 0.02079 0.45593 D85 0.02600 0.00004 0.00000 -0.01067 -0.01069 0.01531 D86 -3.10975 -0.00001 0.00000 -0.01351 -0.01355 -3.12329 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.076427 0.001800 NO RMS Displacement 0.015404 0.001200 NO Predicted change in Energy=-4.492028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310561 -0.835141 0.984385 2 6 0 -3.046000 -0.868428 0.397206 3 6 0 -2.444941 0.346587 0.059585 4 6 0 -3.143998 1.522478 0.328034 5 6 0 -4.629199 1.542152 0.213653 6 6 0 -5.284061 0.217863 0.579891 7 1 0 -2.472376 -1.805203 0.349872 8 1 0 -4.744857 -1.745825 1.428395 9 1 0 -2.642418 2.500940 0.250855 10 1 0 -5.056517 2.369903 0.842767 11 1 0 -4.880295 1.795789 -0.854488 12 1 0 -6.045178 0.376698 1.391571 13 1 0 -5.849878 -0.173720 -0.311517 14 1 0 -1.391967 0.377827 -0.255387 15 6 0 -4.839910 0.363200 3.489467 16 6 0 -3.552251 0.041237 2.815760 17 6 0 -2.946030 1.268988 2.478435 18 6 0 -3.860336 2.347492 2.941903 19 8 0 -4.997732 1.762977 3.535568 20 1 0 -3.030021 -0.892175 3.039435 21 1 0 -1.872667 1.453247 2.392183 22 8 0 -3.833325 3.567590 2.920778 23 8 0 -5.738588 -0.295791 3.987473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394634 0.000000 3 C 2.394217 1.396969 0.000000 4 C 2.711095 2.393914 1.394082 0.000000 5 C 2.519342 2.889829 2.494813 1.489729 0.000000 6 C 1.490012 2.494458 2.889271 2.518992 1.522077 7 H 2.173143 1.099469 2.171456 3.394852 3.984373 8 H 1.102317 2.172393 3.397270 3.802019 3.507103 9 H 3.801343 3.396608 2.171824 1.102237 2.206345 10 H 3.293754 3.837641 3.395218 2.154253 1.124080 11 H 3.260038 3.468347 2.977695 2.118439 1.126191 12 H 2.154820 3.396200 3.838854 3.295568 2.179626 13 H 2.118097 2.974330 3.464395 3.256977 2.170272 14 H 3.395073 2.171372 1.099517 2.172607 3.472078 15 C 2.826953 3.781151 4.183329 3.770239 3.487877 16 C 2.167258 2.633094 2.985945 2.923957 3.191163 17 C 2.919160 2.984972 2.636806 2.174321 2.834945 18 C 3.763474 4.181001 3.783479 2.833037 2.946705 19 O 3.705530 4.536835 4.539312 3.712471 3.349582 20 H 2.422037 2.642384 3.279688 3.632525 4.058123 21 H 3.627940 3.278235 2.644467 2.425240 3.514593 22 O 4.833365 5.163968 4.526466 3.373422 3.473376 23 O 3.368782 4.524154 5.166146 4.840402 4.341716 6 7 8 9 10 6 C 0.000000 7 H 3.471494 0.000000 8 H 2.206075 2.516129 0.000000 9 H 3.506991 4.310637 4.882813 0.000000 10 H 2.179944 4.934799 4.168849 2.489057 0.000000 11 H 2.170327 4.496187 4.215795 2.593669 1.800371 12 H 1.123989 4.314017 2.489437 4.170421 2.291615 13 H 1.126097 3.808764 2.592272 4.214009 2.903758 14 H 3.983927 2.509830 4.311252 2.515456 4.313147 15 C 2.946867 4.490461 2.950430 4.459542 3.328483 16 C 2.833632 3.264364 2.557476 3.668334 3.402675 17 C 3.189941 3.769056 3.664350 2.563591 2.888179 18 C 3.484453 5.088215 4.452901 2.957805 2.416138 19 O 3.347445 5.409065 4.100709 4.108702 2.760977 20 H 3.515997 2.894535 2.502964 4.409041 4.424160 21 H 4.055636 3.892067 4.405954 2.505087 3.657574 22 O 4.336481 6.109718 5.593790 3.111991 2.692357 23 O 3.475925 5.116503 3.104671 5.600919 4.178555 11 12 13 14 15 11 H 0.000000 12 H 2.900957 0.000000 13 H 2.261388 1.800448 0.000000 14 H 3.812869 4.936076 4.492252 0.000000 15 C 4.574264 2.419509 3.969357 5.090428 0.000000 16 C 4.279354 2.890594 3.886535 3.769889 1.488491 17 C 3.889380 3.403260 4.277566 3.268495 2.330112 18 C 3.969544 3.325822 4.571601 4.493895 2.279651 19 O 4.391750 2.759644 4.390560 5.412164 1.409400 20 H 5.080482 3.662877 4.438091 3.892554 2.248153 21 H 4.438923 4.423803 5.076931 2.897797 3.346157 22 O 4.299775 4.172836 5.339628 5.120824 3.406573 23 O 5.343778 2.699064 4.302163 6.111362 1.220615 16 17 18 19 20 16 C 0.000000 17 C 1.410200 0.000000 18 C 2.330159 1.487928 0.000000 19 O 2.360493 2.360304 1.409881 0.000000 20 H 1.092709 2.234369 3.345800 3.341836 0.000000 21 H 2.234769 1.092473 2.247820 3.342049 2.694329 22 O 3.539095 2.503304 1.220580 2.233929 4.533088 23 O 2.503312 3.538942 3.407051 2.234192 2.931005 21 22 23 21 H 0.000000 22 O 2.931559 0.000000 23 O 4.533148 4.437745 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365837 -1.357037 0.135382 2 6 0 -2.303868 -0.704334 -0.664043 3 6 0 -2.309091 0.692625 -0.665516 4 6 0 -1.377113 1.354034 0.132870 5 6 0 -0.969638 0.762662 1.438066 6 6 0 -0.965522 -0.759407 1.440265 7 1 0 -2.909744 -1.263884 -1.391126 8 1 0 -1.204310 -2.442784 0.034565 9 1 0 -1.220946 2.439995 0.026912 10 1 0 0.040529 1.150797 1.742153 11 1 0 -1.696465 1.131480 2.215241 12 1 0 0.045665 -1.140802 1.749120 13 1 0 -1.693253 -1.129905 2.215657 14 1 0 -2.918139 1.245929 -1.394798 15 6 0 1.427948 -1.137910 -0.236656 16 6 0 0.293240 -0.706235 -1.097877 17 6 0 0.291617 0.703963 -1.100183 18 6 0 1.423361 1.141735 -0.239114 19 8 0 2.078098 0.003480 0.274171 20 1 0 -0.062695 -1.349623 -1.906193 21 1 0 -0.067979 1.344700 -1.908665 22 8 0 1.882605 2.221723 0.096351 23 8 0 1.891393 -2.216013 0.099223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199506 0.8802857 0.6750746 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5088924876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005848 -0.000272 -0.004821 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504178858005E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028600 -0.000030454 -0.000281192 2 6 -0.000148391 0.000131406 -0.000032519 3 6 -0.000079982 -0.000152737 0.000091241 4 6 -0.000046192 0.000039784 0.000140796 5 6 0.000084910 0.000010682 0.000023390 6 6 0.000109432 -0.000031398 0.000088616 7 1 0.000015977 0.000020298 0.000020137 8 1 0.000019747 0.000024896 0.000001655 9 1 -0.000046037 0.000003404 -0.000008420 10 1 0.000001250 -0.000016030 -0.000017145 11 1 0.000036251 -0.000020027 0.000015453 12 1 0.000028061 -0.000028055 0.000045842 13 1 -0.000014070 -0.000006914 -0.000026804 14 1 -0.000023524 -0.000029715 -0.000013651 15 6 -0.000064199 -0.000151075 0.000035952 16 6 0.000126391 0.000244582 0.000169314 17 6 -0.000082385 -0.000124853 -0.000051452 18 6 -0.000058665 0.000065440 0.000080285 19 8 0.000004700 0.000023029 -0.000063064 20 1 -0.000008502 0.000031011 -0.000017007 21 1 0.000013817 -0.000033244 -0.000055550 22 8 -0.000000761 -0.000110130 -0.000028956 23 8 0.000103573 0.000140097 -0.000116921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281192 RMS 0.000081970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204278 RMS 0.000044825 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 29 31 32 33 34 35 36 38 39 51 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09739 0.00143 0.00483 0.00809 0.00886 Eigenvalues --- 0.01183 0.01579 0.01831 0.01952 0.02215 Eigenvalues --- 0.02757 0.03245 0.03351 0.03477 0.03739 Eigenvalues --- 0.04233 0.04714 0.04992 0.05118 0.06444 Eigenvalues --- 0.06627 0.07168 0.07465 0.07640 0.08660 Eigenvalues --- 0.08700 0.09070 0.09493 0.09797 0.10489 Eigenvalues --- 0.11901 0.13489 0.14365 0.14877 0.15766 Eigenvalues --- 0.16296 0.20479 0.23673 0.25074 0.26098 Eigenvalues --- 0.27347 0.29602 0.32587 0.34065 0.36703 Eigenvalues --- 0.37058 0.37137 0.37208 0.37231 0.37232 Eigenvalues --- 0.37263 0.37324 0.37523 0.37802 0.38555 Eigenvalues --- 0.39060 0.39433 0.45454 0.46589 0.56732 Eigenvalues --- 0.61099 1.04846 1.122861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R4 R7 D75 R1 1 0.59493 0.57637 -0.15826 0.14287 -0.13498 R20 D32 R5 D83 D67 1 -0.13393 0.13318 0.11545 -0.10555 0.10226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14693 -0.13498 0.00006 -0.09739 2 R2 -0.05153 -0.03476 0.00000 0.00143 3 R3 -0.00064 -0.00360 -0.00003 0.00483 4 R4 -0.40157 0.57637 0.00000 0.00809 5 R5 -0.08658 0.11545 -0.00005 0.00886 6 R6 -0.00059 -0.00239 0.00002 0.01183 7 R7 0.05802 -0.15826 0.00000 0.01579 8 R8 -0.00059 -0.00057 -0.00007 0.01831 9 R9 0.05272 -0.02500 0.00000 0.01952 10 R10 -0.00064 -0.00292 0.00008 0.02215 11 R11 -0.43761 0.59493 0.00003 0.02757 12 R12 0.00815 -0.01516 0.00003 0.03245 13 R13 -0.00108 0.00047 -0.00006 0.03351 14 R14 -0.00112 0.00128 0.00001 0.03477 15 R15 -0.00108 0.00194 0.00001 0.03739 16 R16 -0.00112 0.00262 0.00001 0.04233 17 R17 0.00681 -0.01385 0.00000 0.04714 18 R18 0.01928 -0.01325 0.00000 0.04992 19 R19 0.00075 -0.00687 -0.00001 0.05118 20 R20 0.10471 -0.13393 0.00002 0.06444 21 R21 -0.00045 -0.00531 -0.00006 0.06627 22 R22 -0.01467 -0.00745 -0.00002 0.07168 23 R23 -0.00045 -0.01232 0.00004 0.07465 24 R24 0.00079 -0.00331 0.00006 0.07640 25 R25 0.00075 0.00189 0.00008 0.08660 26 A1 -0.00665 0.03020 -0.00002 0.08700 27 A2 -0.02428 -0.00925 0.00006 0.09070 28 A3 0.01103 -0.03597 -0.00005 0.09493 29 A4 0.03083 0.01843 0.00005 0.09797 30 A5 -0.01714 -0.02217 0.00003 0.10489 31 A6 0.00417 -0.04178 -0.00005 0.11901 32 A7 0.04024 0.01397 0.00011 0.13489 33 A8 -0.02202 0.00472 -0.00012 0.14365 34 A9 -0.01821 -0.01894 0.00002 0.14877 35 A10 -0.04239 0.00358 -0.00001 0.15766 36 A11 0.01864 -0.02849 0.00006 0.16296 37 A12 0.02310 0.02028 0.00001 0.20479 38 A13 0.00445 0.03039 0.00008 0.23673 39 A14 0.02325 0.01590 -0.00006 0.25074 40 A15 -0.02046 -0.02706 -0.00005 0.26098 41 A16 -0.02736 -0.00922 0.00000 0.27347 42 A17 -0.00206 -0.03601 0.00003 0.29602 43 A18 0.02383 -0.03111 0.00002 0.32587 44 A19 0.03863 0.02080 -0.00005 0.34065 45 A20 -0.01734 -0.00726 0.00009 0.36703 46 A21 -0.00594 -0.00949 -0.00005 0.37058 47 A22 -0.01204 0.00113 0.00000 0.37137 48 A23 -0.01109 -0.01188 0.00003 0.37208 49 A24 0.00598 0.00537 0.00001 0.37231 50 A25 -0.03995 0.00130 -0.00002 0.37232 51 A26 0.01438 0.00761 0.00002 0.37263 52 A27 0.00945 -0.00728 0.00004 0.37324 53 A28 0.01047 0.00592 0.00000 0.37523 54 A29 0.01233 -0.00622 -0.00008 0.37802 55 A30 -0.00450 -0.00212 -0.00001 0.38555 56 A31 0.01208 -0.00718 0.00003 0.39060 57 A32 -0.00814 0.00166 0.00010 0.39433 58 A33 -0.00392 0.00541 -0.00017 0.45454 59 A34 0.06280 -0.05202 -0.00001 0.46589 60 A35 0.02661 -0.02019 -0.00005 0.56732 61 A36 -0.05619 -0.03705 -0.00032 0.61099 62 A37 -0.03971 0.02261 -0.00013 1.04846 63 A38 0.00974 0.00682 -0.00020 1.12286 64 A39 0.01927 0.02524 0.000001000.00000 65 A40 0.01230 -0.03067 0.000001000.00000 66 A41 -0.04457 -0.01889 0.000001000.00000 67 A42 0.05027 -0.07051 0.000001000.00000 68 A43 0.01940 0.01265 0.000001000.00000 69 A44 -0.02990 0.03464 0.000001000.00000 70 A45 -0.00293 0.01569 0.000001000.00000 71 A46 -0.00977 -0.00667 0.000001000.00000 72 A47 0.00315 0.01310 0.000001000.00000 73 A48 0.00667 -0.00641 0.000001000.00000 74 A49 0.02019 -0.02039 0.000001000.00000 75 D1 0.08553 -0.08691 0.000001000.00000 76 D2 0.08396 -0.09042 0.000001000.00000 77 D3 0.09239 0.02708 0.000001000.00000 78 D4 0.09081 0.02357 0.000001000.00000 79 D5 0.10013 -0.04513 0.000001000.00000 80 D6 0.09856 -0.04864 0.000001000.00000 81 D7 0.00112 0.08876 0.000001000.00000 82 D8 0.00570 0.07412 0.000001000.00000 83 D9 -0.00168 0.07672 0.000001000.00000 84 D10 0.00667 -0.01362 0.000001000.00000 85 D11 0.01125 -0.02826 0.000001000.00000 86 D12 0.00387 -0.02565 0.000001000.00000 87 D13 0.00201 0.04092 0.000001000.00000 88 D14 0.00659 0.02629 0.000001000.00000 89 D15 -0.00079 0.02889 0.000001000.00000 90 D16 -0.11249 0.01454 0.000001000.00000 91 D17 -0.10264 0.01704 0.000001000.00000 92 D18 -0.10752 0.00935 0.000001000.00000 93 D19 -0.10547 -0.00460 0.000001000.00000 94 D20 -0.09562 -0.00210 0.000001000.00000 95 D21 -0.10050 -0.00979 0.000001000.00000 96 D22 -0.13461 -0.00723 0.000001000.00000 97 D23 -0.12476 -0.00473 0.000001000.00000 98 D24 -0.12964 -0.01242 0.000001000.00000 99 D25 -0.09642 -0.00512 0.000001000.00000 100 D26 -0.09862 -0.03375 0.000001000.00000 101 D27 -0.09444 -0.00399 0.000001000.00000 102 D28 -0.09665 -0.03262 0.000001000.00000 103 D29 0.07497 0.09951 0.000001000.00000 104 D30 0.08024 -0.00359 0.000001000.00000 105 D31 0.06116 0.04678 0.000001000.00000 106 D32 0.07767 0.13318 0.000001000.00000 107 D33 0.08294 0.03008 0.000001000.00000 108 D34 0.06385 0.08045 0.000001000.00000 109 D35 0.01128 -0.08740 0.000001000.00000 110 D36 0.01052 -0.07618 0.000001000.00000 111 D37 0.00529 -0.07886 0.000001000.00000 112 D38 0.01721 0.01625 0.000001000.00000 113 D39 0.01644 0.02747 0.000001000.00000 114 D40 0.01122 0.02479 0.000001000.00000 115 D41 0.03553 -0.04159 0.000001000.00000 116 D42 0.03476 -0.03037 0.000001000.00000 117 D43 0.02954 -0.03304 0.000001000.00000 118 D44 -0.09927 -0.00113 0.000001000.00000 119 D45 -0.10624 0.00203 0.000001000.00000 120 D46 -0.10888 0.00139 0.000001000.00000 121 D47 -0.09965 0.01832 0.000001000.00000 122 D48 -0.10663 0.02148 0.000001000.00000 123 D49 -0.10926 0.02084 0.000001000.00000 124 D50 -0.12239 -0.00816 0.000001000.00000 125 D51 -0.12936 -0.00501 0.000001000.00000 126 D52 -0.13200 -0.00564 0.000001000.00000 127 D53 -0.02021 0.00033 0.000001000.00000 128 D54 -0.02256 0.01586 0.000001000.00000 129 D55 -0.01493 0.01307 0.000001000.00000 130 D56 -0.01648 -0.00627 0.000001000.00000 131 D57 -0.01883 0.00926 0.000001000.00000 132 D58 -0.01120 0.00647 0.000001000.00000 133 D59 -0.01046 -0.00653 0.000001000.00000 134 D60 -0.01281 0.00900 0.000001000.00000 135 D61 -0.00518 0.00621 0.000001000.00000 136 D62 -0.08732 -0.00800 0.000001000.00000 137 D63 -0.04555 -0.04371 0.000001000.00000 138 D64 -0.06113 0.06565 0.000001000.00000 139 D65 -0.09467 0.02861 0.000001000.00000 140 D66 -0.05290 -0.00710 0.000001000.00000 141 D67 -0.06848 0.10226 0.000001000.00000 142 D68 0.11198 0.05819 0.000001000.00000 143 D69 0.11777 0.02926 0.000001000.00000 144 D70 0.06588 -0.01636 0.000001000.00000 145 D71 0.02883 -0.04493 0.000001000.00000 146 D72 0.00357 0.08549 0.000001000.00000 147 D73 0.00086 0.04102 0.000001000.00000 148 D74 -0.03620 0.01246 0.000001000.00000 149 D75 -0.06146 0.14287 0.000001000.00000 150 D76 0.02236 -0.06973 0.000001000.00000 151 D77 -0.01470 -0.09829 0.000001000.00000 152 D78 -0.03996 0.03212 0.000001000.00000 153 D79 0.10834 -0.01439 0.000001000.00000 154 D80 0.12643 -0.00522 0.000001000.00000 155 D81 0.10671 0.02266 0.000001000.00000 156 D82 0.12480 0.03182 0.000001000.00000 157 D83 0.14010 -0.10555 0.000001000.00000 158 D84 0.15819 -0.09639 0.000001000.00000 159 D85 -0.13491 -0.05032 0.000001000.00000 160 D86 -0.14919 -0.05760 0.000001000.00000 RFO step: Lambda0=3.731392038D-08 Lambda=-2.19238501D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092512 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63548 -0.00019 0.00000 -0.00039 -0.00039 2.63509 R2 2.81571 -0.00016 0.00000 -0.00039 -0.00039 2.81533 R3 2.08308 -0.00003 0.00000 -0.00006 -0.00006 2.08302 R4 4.09552 0.00010 0.00000 0.00219 0.00219 4.09772 R5 2.63989 -0.00015 0.00000 -0.00048 -0.00048 2.63941 R6 2.07769 -0.00001 0.00000 -0.00001 -0.00001 2.07769 R7 2.63443 0.00002 0.00000 0.00030 0.00030 2.63473 R8 2.07779 -0.00002 0.00000 -0.00005 -0.00005 2.07773 R9 2.81518 -0.00014 0.00000 -0.00022 -0.00022 2.81496 R10 2.08293 -0.00002 0.00000 -0.00002 -0.00002 2.08290 R11 4.10887 -0.00012 0.00000 -0.00300 -0.00300 4.10587 R12 2.87631 -0.00003 0.00000 -0.00002 -0.00002 2.87629 R13 2.12420 -0.00002 0.00000 -0.00004 -0.00004 2.12416 R14 2.12819 -0.00003 0.00000 -0.00005 -0.00005 2.12815 R15 2.12403 0.00001 0.00000 0.00002 0.00002 2.12406 R16 2.12802 0.00003 0.00000 0.00012 0.00012 2.12814 R17 2.81284 -0.00005 0.00000 -0.00012 -0.00012 2.81272 R18 2.66338 -0.00001 0.00000 0.00011 0.00011 2.66349 R19 2.30663 -0.00020 0.00000 -0.00020 -0.00020 2.30643 R20 2.66489 -0.00020 0.00000 -0.00023 -0.00023 2.66467 R21 2.06492 -0.00003 0.00000 -0.00011 -0.00011 2.06481 R22 2.81178 0.00000 0.00000 0.00019 0.00019 2.81197 R23 2.06448 0.00001 0.00000 0.00009 0.00009 2.06457 R24 2.66429 -0.00007 0.00000 -0.00012 -0.00012 2.66417 R25 2.30656 -0.00011 0.00000 -0.00012 -0.00012 2.30644 A1 2.08861 0.00002 0.00000 0.00016 0.00016 2.08878 A2 2.10262 0.00000 0.00000 0.00006 0.00006 2.10268 A3 1.61898 0.00003 0.00000 0.00027 0.00027 1.61925 A4 2.02171 0.00000 0.00000 0.00023 0.00023 2.02194 A5 1.74389 -0.00008 0.00000 -0.00108 -0.00108 1.74280 A6 1.70273 0.00002 0.00000 -0.00035 -0.00035 1.70239 A7 2.06136 0.00002 0.00000 0.00004 0.00004 2.06140 A8 2.10776 0.00001 0.00000 0.00005 0.00005 2.10781 A9 2.10153 -0.00003 0.00000 -0.00015 -0.00015 2.10138 A10 2.06160 0.00001 0.00000 0.00012 0.00012 2.06171 A11 2.10133 -0.00003 0.00000 -0.00020 -0.00020 2.10113 A12 2.10763 0.00002 0.00000 0.00017 0.00017 2.10780 A13 2.09010 -0.00004 0.00000 -0.00042 -0.00042 2.08968 A14 2.10261 0.00004 0.00000 0.00032 0.00032 2.10293 A15 1.61727 0.00003 0.00000 0.00016 0.00016 1.61742 A16 2.02258 -0.00001 0.00000 -0.00038 -0.00038 2.02221 A17 1.73985 -0.00002 0.00000 0.00066 0.00066 1.74050 A18 1.70249 -0.00001 0.00000 0.00044 0.00044 1.70292 A19 1.98119 -0.00002 0.00000 0.00010 0.00010 1.98129 A20 1.92383 -0.00001 0.00000 0.00025 0.00025 1.92408 A21 1.87348 0.00001 0.00000 -0.00037 -0.00037 1.87311 A22 1.92034 0.00002 0.00000 0.00018 0.00018 1.92052 A23 1.90523 -0.00001 0.00000 -0.00016 -0.00016 1.90507 A24 1.85482 0.00000 0.00000 -0.00002 -0.00002 1.85480 A25 1.98133 0.00001 0.00000 -0.00006 -0.00006 1.98127 A26 1.92437 -0.00002 0.00000 -0.00018 -0.00018 1.92419 A27 1.87279 -0.00002 0.00000 -0.00002 -0.00002 1.87278 A28 1.92000 0.00002 0.00000 0.00040 0.00040 1.92040 A29 1.90525 0.00000 0.00000 -0.00025 -0.00025 1.90500 A30 1.85515 0.00001 0.00000 0.00010 0.00010 1.85525 A31 1.90339 0.00000 0.00000 -0.00004 -0.00004 1.90335 A32 2.35294 0.00005 0.00000 0.00023 0.00023 2.35316 A33 2.02685 -0.00004 0.00000 -0.00018 -0.00018 2.02667 A34 1.73883 -0.00006 0.00000 -0.00042 -0.00042 1.73841 A35 1.87584 -0.00001 0.00000 -0.00047 -0.00047 1.87537 A36 1.56557 0.00002 0.00000 -0.00092 -0.00092 1.56465 A37 1.86694 0.00002 0.00000 0.00012 0.00012 1.86706 A38 2.10083 0.00002 0.00000 0.00046 0.00046 2.10128 A39 2.19841 -0.00002 0.00000 0.00038 0.00038 2.19879 A40 1.87437 0.00002 0.00000 0.00055 0.00055 1.87492 A41 1.73920 -0.00006 0.00000 -0.00074 -0.00074 1.73846 A42 1.56251 0.00001 0.00000 0.00101 0.00101 1.56351 A43 1.86753 0.00001 0.00000 -0.00006 -0.00006 1.86747 A44 2.19949 -0.00003 0.00000 -0.00037 -0.00037 2.19912 A45 2.10142 0.00003 0.00000 -0.00005 -0.00005 2.10137 A46 1.90326 0.00000 0.00000 -0.00001 -0.00001 1.90325 A47 2.35401 -0.00002 0.00000 -0.00011 -0.00011 2.35390 A48 2.02591 0.00002 0.00000 0.00013 0.00013 2.02603 A49 1.88351 -0.00003 0.00000 -0.00002 -0.00002 1.88349 D1 0.60046 -0.00001 0.00000 0.00030 0.00030 0.60077 D2 -2.70989 -0.00003 0.00000 -0.00013 -0.00013 -2.71002 D3 -2.95121 0.00001 0.00000 0.00160 0.00160 -2.94960 D4 0.02163 -0.00001 0.00000 0.00117 0.00117 0.02280 D5 -1.19822 0.00006 0.00000 0.00137 0.00137 -1.19684 D6 1.77462 0.00004 0.00000 0.00094 0.00094 1.77556 D7 -0.57589 0.00001 0.00000 0.00087 0.00087 -0.57502 D8 -2.73915 0.00000 0.00000 0.00052 0.00052 -2.73863 D9 1.53076 0.00000 0.00000 0.00051 0.00051 1.53127 D10 2.95742 -0.00001 0.00000 -0.00033 -0.00034 2.95708 D11 0.79416 -0.00002 0.00000 -0.00068 -0.00068 0.79347 D12 -1.21912 -0.00002 0.00000 -0.00070 -0.00070 -1.21982 D13 1.15142 0.00001 0.00000 0.00058 0.00058 1.15201 D14 -1.01184 0.00000 0.00000 0.00023 0.00023 -1.01161 D15 -3.02512 0.00000 0.00000 0.00022 0.00022 -3.02490 D16 2.98077 -0.00002 0.00000 -0.00119 -0.00119 2.97958 D17 1.03769 -0.00002 0.00000 -0.00101 -0.00101 1.03667 D18 -1.19423 0.00000 0.00000 -0.00094 -0.00094 -1.19517 D19 0.87303 -0.00003 0.00000 -0.00125 -0.00125 0.87178 D20 -1.07005 -0.00003 0.00000 -0.00107 -0.00107 -1.07112 D21 2.98122 -0.00001 0.00000 -0.00100 -0.00100 2.98022 D22 -1.18647 -0.00001 0.00000 -0.00113 -0.00113 -1.18760 D23 -3.12955 -0.00001 0.00000 -0.00095 -0.00095 -3.13050 D24 0.92172 0.00000 0.00000 -0.00088 -0.00088 0.92084 D25 -0.00082 0.00000 0.00000 -0.00072 -0.00072 -0.00153 D26 2.97197 0.00001 0.00000 -0.00016 -0.00016 2.97181 D27 -2.97428 0.00002 0.00000 -0.00030 -0.00030 -2.97458 D28 -0.00149 0.00003 0.00000 0.00025 0.00025 -0.00124 D29 -0.59797 0.00001 0.00000 0.00020 0.00020 -0.59777 D30 2.94690 0.00002 0.00000 0.00164 0.00164 2.94854 D31 1.19524 0.00000 0.00000 0.00099 0.00099 1.19623 D32 2.71307 0.00000 0.00000 -0.00032 -0.00032 2.71275 D33 -0.02525 0.00001 0.00000 0.00112 0.00112 -0.02412 D34 -1.77690 -0.00001 0.00000 0.00047 0.00047 -1.77644 D35 0.57096 -0.00002 0.00000 0.00092 0.00092 0.57189 D36 2.73416 -0.00001 0.00000 0.00142 0.00142 2.73557 D37 -1.53604 0.00000 0.00000 0.00132 0.00132 -1.53472 D38 -2.95605 -0.00001 0.00000 -0.00030 -0.00030 -2.95635 D39 -0.79286 0.00000 0.00000 0.00020 0.00020 -0.79267 D40 1.22013 0.00000 0.00000 0.00010 0.00010 1.22023 D41 -1.15227 -0.00003 0.00000 0.00045 0.00045 -1.15182 D42 1.01092 -0.00002 0.00000 0.00094 0.00094 1.01187 D43 3.02391 -0.00002 0.00000 0.00085 0.00085 3.02476 D44 -1.03504 0.00005 0.00000 -0.00066 -0.00066 -1.03570 D45 -2.97846 0.00005 0.00000 -0.00046 -0.00046 -2.97892 D46 1.19648 0.00002 0.00000 -0.00053 -0.00053 1.19595 D47 1.07319 0.00001 0.00000 -0.00095 -0.00095 1.07224 D48 -0.87023 0.00001 0.00000 -0.00075 -0.00075 -0.87099 D49 -2.97847 -0.00001 0.00000 -0.00083 -0.00083 -2.97930 D50 3.13255 0.00000 0.00000 -0.00107 -0.00107 3.13148 D51 1.18913 0.00000 0.00000 -0.00087 -0.00087 1.18826 D52 -0.91911 -0.00003 0.00000 -0.00095 -0.00095 -0.92005 D53 0.00306 -0.00002 0.00000 -0.00148 -0.00148 0.00158 D54 2.16869 -0.00003 0.00000 -0.00145 -0.00145 2.16724 D55 -2.08519 -0.00001 0.00000 -0.00125 -0.00125 -2.08644 D56 -2.16203 -0.00002 0.00000 -0.00201 -0.00201 -2.16404 D57 0.00360 -0.00003 0.00000 -0.00198 -0.00198 0.00162 D58 2.03291 0.00000 0.00000 -0.00178 -0.00178 2.03113 D59 2.09208 -0.00003 0.00000 -0.00200 -0.00200 2.09008 D60 -2.02548 -0.00004 0.00000 -0.00196 -0.00196 -2.02744 D61 0.00382 -0.00002 0.00000 -0.00176 -0.00176 0.00206 D62 -1.93905 0.00001 0.00000 0.00009 0.00009 -1.93896 D63 0.01102 -0.00001 0.00000 -0.00055 -0.00055 0.01048 D64 2.67995 0.00003 0.00000 0.00133 0.00133 2.68128 D65 1.20675 -0.00002 0.00000 -0.00061 -0.00061 1.20614 D66 -3.12636 -0.00004 0.00000 -0.00125 -0.00125 -3.12761 D67 -0.45744 -0.00001 0.00000 0.00064 0.00064 -0.45680 D68 -0.01628 0.00000 0.00000 -0.00014 -0.00014 -0.01642 D69 3.12199 0.00002 0.00000 0.00041 0.00041 3.12240 D70 -0.00160 0.00002 0.00000 0.00099 0.00099 -0.00061 D71 1.85241 -0.00003 0.00000 0.00036 0.00036 1.85277 D72 -1.79117 0.00000 0.00000 -0.00061 -0.00061 -1.79178 D73 -1.85556 0.00008 0.00000 0.00160 0.00160 -1.85396 D74 -0.00155 0.00003 0.00000 0.00097 0.00097 -0.00058 D75 2.63806 0.00006 0.00000 0.00000 0.00000 2.63805 D76 1.79271 0.00002 0.00000 -0.00044 -0.00044 1.79228 D77 -2.63646 -0.00003 0.00000 -0.00107 -0.00107 -2.63753 D78 0.00314 0.00000 0.00000 -0.00204 -0.00204 0.00110 D79 1.94039 -0.00002 0.00000 -0.00081 -0.00081 1.93958 D80 -1.20500 0.00002 0.00000 0.00035 0.00035 -1.20465 D81 -0.00841 -0.00003 0.00000 -0.00109 -0.00109 -0.00950 D82 3.12940 0.00001 0.00000 0.00006 0.00006 3.12945 D83 -2.68187 -0.00004 0.00000 -0.00008 -0.00008 -2.68195 D84 0.45593 0.00000 0.00000 0.00107 0.00107 0.45700 D85 0.01531 0.00002 0.00000 0.00075 0.00075 0.01606 D86 -3.12329 -0.00001 0.00000 -0.00016 -0.00016 -3.12345 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003545 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-1.077601D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310319 -0.835683 0.983747 2 6 0 -3.046074 -0.868297 0.396337 3 6 0 -2.445061 0.346866 0.060216 4 6 0 -3.144256 1.522670 0.329503 5 6 0 -4.629310 1.541843 0.214622 6 6 0 -5.283992 0.217452 0.580768 7 1 0 -2.472327 -1.804939 0.347996 8 1 0 -4.743998 -1.746501 1.428007 9 1 0 -2.643321 2.501426 0.252035 10 1 0 -5.057324 2.369768 0.842991 11 1 0 -4.879717 1.794872 -0.853799 12 1 0 -6.044471 0.375521 1.393212 13 1 0 -5.850428 -0.173513 -0.310600 14 1 0 -1.392121 0.378193 -0.254764 15 6 0 -4.840238 0.363885 3.488662 16 6 0 -3.552131 0.041439 2.816190 17 6 0 -2.945666 1.268746 2.478191 18 6 0 -3.859737 2.347751 2.941284 19 8 0 -4.997802 1.763773 3.534050 20 1 0 -3.030549 -0.892378 3.039411 21 1 0 -1.872111 1.452501 2.392637 22 8 0 -3.832360 3.567763 2.919461 23 8 0 -5.739792 -0.294473 3.985666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394428 0.000000 3 C 2.393850 1.396716 0.000000 4 C 2.711009 2.393915 1.394240 0.000000 5 C 2.519115 2.889365 2.494546 1.489614 0.000000 6 C 1.489808 2.494221 2.889161 2.518967 1.522065 7 H 2.172982 1.099464 2.171134 3.394822 3.983882 8 H 1.102286 2.172218 3.396785 3.801759 3.506946 9 H 3.801393 3.396773 2.172150 1.102226 2.205981 10 H 3.294351 3.837927 3.395407 2.154315 1.124056 11 H 3.258928 3.466634 2.976524 2.118047 1.126167 12 H 2.154521 3.395766 3.838418 3.295250 2.179922 13 H 2.117957 2.974371 3.464798 3.257320 2.170123 14 H 3.394596 2.170998 1.099489 2.172826 3.471858 15 C 2.827433 3.781504 4.182273 3.768213 3.485888 16 C 2.168418 2.634274 2.985680 2.923016 3.190562 17 C 2.919634 2.985154 2.635730 2.172735 2.834252 18 C 3.764204 4.181120 3.782249 2.830914 2.945576 19 O 3.705921 4.536769 4.537801 3.709836 3.347184 20 H 2.422143 2.643229 3.279348 3.631665 4.057204 21 H 3.628445 3.278643 2.644029 2.424830 3.514808 22 O 4.833816 5.163626 4.524828 3.371020 3.472123 23 O 3.368652 4.524231 5.164855 4.838010 4.338894 6 7 8 9 10 6 C 0.000000 7 H 3.471269 0.000000 8 H 2.206020 2.516015 0.000000 9 H 3.506814 4.310827 4.882688 0.000000 10 H 2.180047 4.935120 4.169423 2.488769 0.000000 11 H 2.170178 4.494271 4.215019 2.592983 1.800319 12 H 1.124002 4.313594 2.489060 4.170081 2.292209 13 H 1.126162 3.808788 2.592535 4.213953 2.903113 14 H 3.983793 2.509229 4.310583 2.516042 4.313369 15 C 2.945201 4.491613 2.951151 4.457722 3.327201 16 C 2.833273 3.266048 2.558188 3.667746 3.402975 17 C 3.189546 3.769525 3.664505 2.562554 2.888810 18 C 3.484066 5.088702 4.453631 2.955561 2.416098 19 O 3.345877 5.409683 4.101446 4.106012 2.759089 20 H 3.514919 2.896221 2.502410 4.408777 4.424214 21 H 4.055755 3.892522 4.405889 2.505431 3.659011 22 O 4.336048 6.109669 5.594366 3.109027 2.692110 23 O 3.473205 5.117663 3.105094 5.598677 4.176164 11 12 13 14 15 11 H 0.000000 12 H 2.901769 0.000000 13 H 2.260947 1.800574 0.000000 14 H 3.811712 4.935604 4.492661 0.000000 15 C 4.572336 2.416862 3.967830 5.089495 0.000000 16 C 4.278532 2.889332 3.886540 3.769589 1.488426 17 C 3.888383 3.402590 4.277278 3.267358 2.330071 18 C 3.968463 3.325550 4.571037 4.492551 2.279634 19 O 4.389548 2.757888 4.388780 5.410719 1.409459 20 H 5.079156 3.660774 4.437461 3.892350 2.248333 21 H 4.438723 4.423496 5.077245 2.897112 3.346063 22 O 4.298558 4.172923 5.338825 5.118968 3.406559 23 O 5.340928 2.694910 4.299392 6.110317 1.220510 16 17 18 19 20 16 C 0.000000 17 C 1.410080 0.000000 18 C 2.330096 1.488030 0.000000 19 O 2.360450 2.360329 1.409820 0.000000 20 H 1.092652 2.234419 3.345985 3.342139 0.000000 21 H 2.234493 1.092522 2.247920 3.342104 2.694207 22 O 3.538949 2.503283 1.220514 2.233910 4.533227 23 O 2.503273 3.538824 3.406860 2.234029 2.931363 21 22 23 21 H 0.000000 22 O 2.931630 0.000000 23 O 4.533058 4.437563 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367719 -1.356311 0.134664 2 6 0 -2.305305 -0.701601 -0.663280 3 6 0 -2.307872 0.695112 -0.664269 4 6 0 -1.374206 1.354690 0.133936 5 6 0 -0.967397 0.761662 1.438457 6 6 0 -0.964881 -0.760401 1.439325 7 1 0 -2.912865 -1.259605 -1.390139 8 1 0 -1.207295 -2.442042 0.032256 9 1 0 -1.216983 2.440636 0.029519 10 1 0 0.042930 1.148648 1.743391 11 1 0 -1.694259 1.130382 2.215612 12 1 0 0.046215 -1.143557 1.746337 13 1 0 -1.692135 -1.130564 2.215418 14 1 0 -2.916677 1.249619 -1.392798 15 6 0 1.426649 -1.138637 -0.237498 16 6 0 0.292684 -0.705752 -1.098978 17 6 0 0.291542 0.704327 -1.100198 18 6 0 1.423867 1.140995 -0.239155 19 8 0 2.077432 0.002124 0.274088 20 1 0 -0.064531 -1.348696 -1.907007 21 1 0 -0.067474 1.345509 -1.908652 22 8 0 1.883510 2.220540 0.096950 23 8 0 1.888921 -2.217019 0.098717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201000 0.8807296 0.6753341 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5514338534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000309 -0.000148 0.000403 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504191838329E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075306 -0.000096468 -0.000108638 2 6 -0.000031720 -0.000065198 0.000035135 3 6 0.000015382 0.000102237 -0.000062936 4 6 0.000072976 -0.000029755 0.000133078 5 6 -0.000043441 0.000024215 -0.000025661 6 6 0.000001574 0.000002760 0.000006712 7 1 0.000017033 -0.000007611 0.000019130 8 1 -0.000003967 0.000000960 -0.000012171 9 1 0.000006014 -0.000003697 0.000010880 10 1 -0.000002249 -0.000022590 0.000002717 11 1 0.000003719 -0.000001390 -0.000014517 12 1 0.000003770 0.000008041 -0.000001417 13 1 -0.000022446 0.000000304 0.000006470 14 1 0.000002009 0.000008097 -0.000020250 15 6 0.000105835 -0.000046596 -0.000035367 16 6 0.000009935 0.000090069 0.000086652 17 6 0.000029333 0.000003126 0.000025574 18 6 -0.000100712 -0.000048879 -0.000003160 19 8 0.000035685 0.000044317 -0.000016778 20 1 0.000002750 0.000033034 0.000016775 21 1 0.000009700 -0.000018863 -0.000050369 22 8 0.000019142 0.000032154 0.000004057 23 8 -0.000055019 -0.000008266 0.000004084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133078 RMS 0.000044192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116214 RMS 0.000019153 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 29 31 32 33 34 35 36 38 39 51 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09684 0.00099 0.00391 0.00788 0.00855 Eigenvalues --- 0.01166 0.01550 0.01602 0.01971 0.02276 Eigenvalues --- 0.02756 0.03247 0.03359 0.03481 0.03717 Eigenvalues --- 0.04223 0.04689 0.04989 0.05122 0.06426 Eigenvalues --- 0.06527 0.07148 0.07419 0.07613 0.08527 Eigenvalues --- 0.08688 0.09015 0.09453 0.09779 0.10484 Eigenvalues --- 0.11878 0.13427 0.14343 0.14871 0.15766 Eigenvalues --- 0.16300 0.20483 0.23666 0.25064 0.26110 Eigenvalues --- 0.27353 0.29617 0.32588 0.34135 0.36750 Eigenvalues --- 0.37072 0.37139 0.37205 0.37231 0.37233 Eigenvalues --- 0.37262 0.37335 0.37524 0.37879 0.38609 Eigenvalues --- 0.39081 0.39454 0.45486 0.46788 0.56826 Eigenvalues --- 0.61211 1.04920 1.125561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D75 R1 1 0.58653 0.58458 -0.15702 0.14108 -0.13568 R20 D32 R5 D77 D67 1 -0.13421 0.13090 0.11372 -0.10459 0.10374 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14697 -0.13568 0.00005 -0.09684 2 R2 -0.05151 -0.03579 -0.00003 0.00099 3 R3 -0.00066 -0.00373 0.00004 0.00391 4 R4 -0.40172 0.58653 0.00002 0.00788 5 R5 -0.08657 0.11372 -0.00003 0.00855 6 R6 -0.00060 -0.00252 -0.00002 0.01166 7 R7 0.05805 -0.15702 0.00004 0.01550 8 R8 -0.00061 -0.00067 0.00002 0.01602 9 R9 0.05275 -0.02463 -0.00001 0.01971 10 R10 -0.00066 -0.00282 0.00000 0.02276 11 R11 -0.43774 0.58458 0.00002 0.02756 12 R12 0.00813 -0.01437 -0.00001 0.03247 13 R13 -0.00111 0.00074 0.00000 0.03359 14 R14 -0.00115 0.00128 -0.00001 0.03481 15 R15 -0.00111 0.00196 0.00000 0.03717 16 R16 -0.00115 0.00278 0.00000 0.04223 17 R17 0.00681 -0.01397 0.00000 0.04689 18 R18 0.01930 -0.01296 0.00000 0.04989 19 R19 0.00078 -0.00694 0.00001 0.05122 20 R20 0.10472 -0.13421 0.00006 0.06426 21 R21 -0.00047 -0.00557 -0.00003 0.06527 22 R22 -0.01462 -0.00698 -0.00002 0.07148 23 R23 -0.00046 -0.01212 0.00005 0.07419 24 R24 0.00084 -0.00352 0.00002 0.07613 25 R25 0.00078 0.00172 0.00006 0.08527 26 A1 -0.00666 0.03106 -0.00004 0.08688 27 A2 -0.02431 -0.00816 0.00005 0.09015 28 A3 0.01108 -0.03577 -0.00004 0.09453 29 A4 0.03080 0.01865 0.00004 0.09779 30 A5 -0.01710 -0.02558 0.00001 0.10484 31 A6 0.00428 -0.04438 -0.00003 0.11878 32 A7 0.04019 0.01430 -0.00005 0.13427 33 A8 -0.02200 0.00487 0.00000 0.14343 34 A9 -0.01817 -0.01960 0.00001 0.14871 35 A10 -0.04244 0.00396 -0.00002 0.15766 36 A11 0.01868 -0.02908 0.00000 0.16300 37 A12 0.02311 0.02099 -0.00002 0.20483 38 A13 0.00442 0.02897 0.00002 0.23666 39 A14 0.02323 0.01582 -0.00004 0.25064 40 A15 -0.02038 -0.02777 -0.00001 0.26110 41 A16 -0.02739 -0.00992 0.00001 0.27353 42 A17 -0.00204 -0.03225 0.00005 0.29617 43 A18 0.02393 -0.02812 0.00002 0.32588 44 A19 0.03860 0.02111 -0.00001 0.34135 45 A20 -0.01732 -0.00620 -0.00004 0.36750 46 A21 -0.00595 -0.01102 -0.00002 0.37072 47 A22 -0.01208 0.00164 0.00002 0.37139 48 A23 -0.01104 -0.01200 0.00002 0.37205 49 A24 0.00600 0.00503 0.00000 0.37231 50 A25 -0.03999 0.00086 0.00001 0.37233 51 A26 0.01436 0.00601 0.00002 0.37262 52 A27 0.00949 -0.00760 -0.00002 0.37335 53 A28 0.01047 0.00756 -0.00001 0.37524 54 A29 0.01233 -0.00608 0.00007 0.37879 55 A30 -0.00449 -0.00151 0.00003 0.38609 56 A31 0.01209 -0.00742 -0.00004 0.39081 57 A32 -0.00819 0.00212 0.00003 0.39454 58 A33 -0.00388 0.00521 0.00001 0.45486 59 A34 0.06289 -0.05337 0.00005 0.46788 60 A35 0.02658 -0.02238 0.00007 0.56826 61 A36 -0.05608 -0.04292 0.00003 0.61211 62 A37 -0.03969 0.02315 0.00002 1.04920 63 A38 0.00974 0.00913 0.00004 1.12556 64 A39 0.01922 0.02722 0.000001000.00000 65 A40 0.01227 -0.02834 0.000001000.00000 66 A41 -0.04450 -0.02206 0.000001000.00000 67 A42 0.05041 -0.06467 0.000001000.00000 68 A43 0.01942 0.01218 0.000001000.00000 69 A44 -0.03002 0.03351 0.000001000.00000 70 A45 -0.00294 0.01446 0.000001000.00000 71 A46 -0.00972 -0.00642 0.000001000.00000 72 A47 0.00307 0.01286 0.000001000.00000 73 A48 0.00669 -0.00642 0.000001000.00000 74 A49 0.02020 -0.02042 0.000001000.00000 75 D1 0.08572 -0.08595 0.000001000.00000 76 D2 0.08421 -0.09076 0.000001000.00000 77 D3 0.09235 0.03452 0.000001000.00000 78 D4 0.09084 0.02971 0.000001000.00000 79 D5 0.10026 -0.04045 0.000001000.00000 80 D6 0.09874 -0.04526 0.000001000.00000 81 D7 0.00105 0.09257 0.000001000.00000 82 D8 0.00567 0.07734 0.000001000.00000 83 D9 -0.00174 0.08022 0.000001000.00000 84 D10 0.00678 -0.01622 0.000001000.00000 85 D11 0.01141 -0.03145 0.000001000.00000 86 D12 0.00400 -0.02857 0.000001000.00000 87 D13 0.00203 0.04310 0.000001000.00000 88 D14 0.00666 0.02787 0.000001000.00000 89 D15 -0.00075 0.03076 0.000001000.00000 90 D16 -0.11232 0.00904 0.000001000.00000 91 D17 -0.10246 0.01211 0.000001000.00000 92 D18 -0.10735 0.00504 0.000001000.00000 93 D19 -0.10530 -0.01053 0.000001000.00000 94 D20 -0.09545 -0.00745 0.000001000.00000 95 D21 -0.10033 -0.01452 0.000001000.00000 96 D22 -0.13444 -0.01194 0.000001000.00000 97 D23 -0.12459 -0.00886 0.000001000.00000 98 D24 -0.12947 -0.01593 0.000001000.00000 99 D25 -0.09651 -0.00789 0.000001000.00000 100 D26 -0.09866 -0.03320 0.000001000.00000 101 D27 -0.09459 -0.00555 0.000001000.00000 102 D28 -0.09674 -0.03086 0.000001000.00000 103 D29 0.07488 0.10045 0.000001000.00000 104 D30 0.08039 0.00413 0.000001000.00000 105 D31 0.06114 0.05146 0.000001000.00000 106 D32 0.07752 0.13090 0.000001000.00000 107 D33 0.08303 0.03457 0.000001000.00000 108 D34 0.06378 0.08190 0.000001000.00000 109 D35 0.01152 -0.08383 0.000001000.00000 110 D36 0.01071 -0.07089 0.000001000.00000 111 D37 0.00552 -0.07427 0.000001000.00000 112 D38 0.01726 0.01347 0.000001000.00000 113 D39 0.01644 0.02641 0.000001000.00000 114 D40 0.01125 0.02303 0.000001000.00000 115 D41 0.03567 -0.03913 0.000001000.00000 116 D42 0.03485 -0.02618 0.000001000.00000 117 D43 0.02967 -0.02956 0.000001000.00000 118 D44 -0.09907 -0.00547 0.000001000.00000 119 D45 -0.10607 -0.00124 0.000001000.00000 120 D46 -0.10868 -0.00147 0.000001000.00000 121 D47 -0.09949 0.01292 0.000001000.00000 122 D48 -0.10649 0.01715 0.000001000.00000 123 D49 -0.10909 0.01692 0.000001000.00000 124 D50 -0.12221 -0.01266 0.000001000.00000 125 D51 -0.12921 -0.00844 0.000001000.00000 126 D52 -0.13181 -0.00866 0.000001000.00000 127 D53 -0.02033 -0.00559 0.000001000.00000 128 D54 -0.02275 0.00878 0.000001000.00000 129 D55 -0.01510 0.00774 0.000001000.00000 130 D56 -0.01659 -0.01422 0.000001000.00000 131 D57 -0.01901 0.00015 0.000001000.00000 132 D58 -0.01136 -0.00089 0.000001000.00000 133 D59 -0.01060 -0.01428 0.000001000.00000 134 D60 -0.01302 0.00010 0.000001000.00000 135 D61 -0.00536 -0.00095 0.000001000.00000 136 D62 -0.08714 -0.01036 0.000001000.00000 137 D63 -0.04535 -0.04883 0.000001000.00000 138 D64 -0.06114 0.07055 0.000001000.00000 139 D65 -0.09448 0.02284 0.000001000.00000 140 D66 -0.05269 -0.01563 0.000001000.00000 141 D67 -0.06847 0.10374 0.000001000.00000 142 D68 0.11188 0.06169 0.000001000.00000 143 D69 0.11766 0.03547 0.000001000.00000 144 D70 0.06575 -0.01122 0.000001000.00000 145 D71 0.02877 -0.04259 0.000001000.00000 146 D72 0.00337 0.08150 0.000001000.00000 147 D73 0.00061 0.04836 0.000001000.00000 148 D74 -0.03636 0.01700 0.000001000.00000 149 D75 -0.06177 0.14108 0.000001000.00000 150 D76 0.02229 -0.07323 0.000001000.00000 151 D77 -0.01468 -0.10459 0.000001000.00000 152 D78 -0.04009 0.01949 0.000001000.00000 153 D79 0.10844 -0.01580 0.000001000.00000 154 D80 0.12652 -0.00464 0.000001000.00000 155 D81 0.10681 0.02011 0.000001000.00000 156 D82 0.12489 0.03127 0.000001000.00000 157 D83 0.14040 -0.10226 0.000001000.00000 158 D84 0.15848 -0.09110 0.000001000.00000 159 D85 -0.13490 -0.05101 0.000001000.00000 160 D86 -0.14917 -0.05985 0.000001000.00000 RFO step: Lambda0=2.893005442D-08 Lambda=-1.70877842D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189897 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 0.00001 0.00000 0.00013 0.00013 2.63522 R2 2.81533 0.00002 0.00000 -0.00002 -0.00002 2.81531 R3 2.08302 0.00000 0.00000 -0.00004 -0.00004 2.08298 R4 4.09772 0.00012 0.00000 0.00469 0.00469 4.10240 R5 2.63941 0.00009 0.00000 0.00058 0.00058 2.63999 R6 2.07769 0.00001 0.00000 0.00011 0.00011 2.07780 R7 2.63473 -0.00003 0.00000 0.00007 0.00008 2.63481 R8 2.07773 0.00001 0.00000 0.00005 0.00005 2.07778 R9 2.81496 0.00006 0.00000 0.00056 0.00056 2.81552 R10 2.08290 0.00000 0.00000 0.00001 0.00001 2.08291 R11 4.10587 -0.00005 0.00000 -0.00500 -0.00500 4.10088 R12 2.87629 0.00001 0.00000 0.00000 0.00000 2.87628 R13 2.12416 -0.00001 0.00000 -0.00013 -0.00013 2.12403 R14 2.12815 0.00001 0.00000 0.00011 0.00011 2.12826 R15 2.12406 0.00000 0.00000 0.00001 0.00001 2.12406 R16 2.12814 0.00001 0.00000 -0.00002 -0.00002 2.12811 R17 2.81272 -0.00005 0.00000 -0.00053 -0.00053 2.81219 R18 2.66349 0.00003 0.00000 0.00031 0.00031 2.66380 R19 2.30643 0.00005 0.00000 0.00021 0.00021 2.30664 R20 2.66467 -0.00002 0.00000 0.00001 0.00001 2.66468 R21 2.06481 -0.00002 0.00000 -0.00020 -0.00020 2.06461 R22 2.81197 0.00002 0.00000 0.00051 0.00051 2.81248 R23 2.06457 0.00001 0.00000 0.00016 0.00016 2.06473 R24 2.66417 -0.00005 0.00000 -0.00047 -0.00047 2.66371 R25 2.30644 0.00003 0.00000 0.00008 0.00008 2.30652 A1 2.08878 0.00001 0.00000 0.00072 0.00072 2.08950 A2 2.10268 0.00000 0.00000 -0.00007 -0.00007 2.10261 A3 1.61925 -0.00001 0.00000 -0.00057 -0.00057 1.61868 A4 2.02194 0.00000 0.00000 0.00026 0.00026 2.02219 A5 1.74280 -0.00002 0.00000 -0.00193 -0.00193 1.74087 A6 1.70239 0.00002 0.00000 0.00018 0.00018 1.70257 A7 2.06140 -0.00001 0.00000 0.00026 0.00026 2.06166 A8 2.10781 0.00001 0.00000 -0.00004 -0.00004 2.10776 A9 2.10138 0.00000 0.00000 -0.00013 -0.00013 2.10125 A10 2.06171 -0.00001 0.00000 -0.00042 -0.00042 2.06129 A11 2.10113 0.00001 0.00000 0.00027 0.00027 2.10140 A12 2.10780 -0.00001 0.00000 0.00008 0.00008 2.10787 A13 2.08968 -0.00001 0.00000 -0.00116 -0.00117 2.08852 A14 2.10293 0.00000 0.00000 0.00002 0.00002 2.10295 A15 1.61742 0.00003 0.00000 0.00163 0.00163 1.61906 A16 2.02221 0.00001 0.00000 -0.00014 -0.00014 2.02207 A17 1.74050 0.00000 0.00000 0.00175 0.00175 1.74225 A18 1.70292 -0.00002 0.00000 -0.00013 -0.00013 1.70279 A19 1.98129 0.00001 0.00000 0.00006 0.00006 1.98134 A20 1.92408 0.00000 0.00000 0.00026 0.00026 1.92434 A21 1.87311 0.00000 0.00000 -0.00045 -0.00045 1.87266 A22 1.92052 -0.00002 0.00000 -0.00031 -0.00031 1.92021 A23 1.90507 0.00000 0.00000 0.00001 0.00001 1.90508 A24 1.85480 0.00001 0.00000 0.00045 0.00045 1.85525 A25 1.98127 0.00000 0.00000 -0.00003 -0.00003 1.98124 A26 1.92419 0.00001 0.00000 -0.00004 -0.00003 1.92415 A27 1.87278 0.00000 0.00000 0.00068 0.00068 1.87346 A28 1.92040 -0.00001 0.00000 -0.00036 -0.00036 1.92004 A29 1.90500 0.00001 0.00000 0.00025 0.00026 1.90526 A30 1.85525 -0.00001 0.00000 -0.00051 -0.00051 1.85474 A31 1.90335 0.00000 0.00000 0.00001 0.00001 1.90336 A32 2.35316 0.00003 0.00000 0.00028 0.00027 2.35344 A33 2.02667 -0.00002 0.00000 -0.00028 -0.00028 2.02639 A34 1.73841 -0.00002 0.00000 -0.00010 -0.00010 1.73831 A35 1.87537 0.00000 0.00000 -0.00094 -0.00094 1.87443 A36 1.56465 0.00001 0.00000 -0.00064 -0.00064 1.56401 A37 1.86706 0.00001 0.00000 0.00021 0.00021 1.86727 A38 2.10128 0.00000 0.00000 0.00030 0.00030 2.10159 A39 2.19879 -0.00001 0.00000 0.00037 0.00037 2.19916 A40 1.87492 0.00002 0.00000 0.00104 0.00104 1.87596 A41 1.73846 -0.00002 0.00000 -0.00062 -0.00062 1.73784 A42 1.56351 -0.00001 0.00000 0.00074 0.00074 1.56425 A43 1.86747 -0.00001 0.00000 -0.00026 -0.00026 1.86720 A44 2.19912 0.00000 0.00000 -0.00047 -0.00048 2.19864 A45 2.10137 0.00002 0.00000 0.00011 0.00011 2.10148 A46 1.90325 0.00000 0.00000 0.00005 0.00005 1.90330 A47 2.35390 -0.00002 0.00000 -0.00030 -0.00030 2.35360 A48 2.02603 0.00002 0.00000 0.00025 0.00025 2.02628 A49 1.88349 0.00000 0.00000 -0.00001 -0.00001 1.88349 D1 0.60077 -0.00001 0.00000 -0.00185 -0.00185 0.59891 D2 -2.71002 -0.00001 0.00000 -0.00133 -0.00133 -2.71135 D3 -2.94960 0.00000 0.00000 0.00076 0.00076 -2.94884 D4 0.02280 0.00000 0.00000 0.00129 0.00129 0.02408 D5 -1.19684 0.00002 0.00000 0.00061 0.00061 -1.19623 D6 1.77556 0.00002 0.00000 0.00114 0.00114 1.77670 D7 -0.57502 0.00000 0.00000 0.00449 0.00449 -0.57053 D8 -2.73863 0.00001 0.00000 0.00501 0.00501 -2.73361 D9 1.53127 0.00002 0.00000 0.00526 0.00526 1.53652 D10 2.95708 -0.00001 0.00000 0.00207 0.00207 2.95916 D11 0.79347 0.00000 0.00000 0.00260 0.00260 0.79607 D12 -1.21982 0.00000 0.00000 0.00284 0.00284 -1.21698 D13 1.15201 -0.00002 0.00000 0.00284 0.00284 1.15484 D14 -1.01161 -0.00001 0.00000 0.00336 0.00336 -1.00824 D15 -3.02490 -0.00001 0.00000 0.00361 0.00361 -3.02129 D16 2.97958 0.00000 0.00000 0.00014 0.00014 2.97971 D17 1.03667 0.00000 0.00000 0.00024 0.00024 1.03691 D18 -1.19517 0.00000 0.00000 0.00031 0.00031 -1.19485 D19 0.87178 0.00000 0.00000 -0.00016 -0.00016 0.87162 D20 -1.07112 0.00000 0.00000 -0.00006 -0.00006 -1.07118 D21 2.98022 0.00000 0.00000 0.00001 0.00001 2.98023 D22 -1.18760 0.00000 0.00000 -0.00001 -0.00001 -1.18761 D23 -3.13050 0.00000 0.00000 0.00009 0.00009 -3.13041 D24 0.92084 0.00000 0.00000 0.00016 0.00016 0.92101 D25 -0.00153 0.00002 0.00000 0.00122 0.00123 -0.00031 D26 2.97181 0.00001 0.00000 0.00075 0.00075 2.97256 D27 -2.97458 0.00003 0.00000 0.00069 0.00069 -2.97389 D28 -0.00124 0.00002 0.00000 0.00022 0.00022 -0.00102 D29 -0.59777 -0.00002 0.00000 -0.00289 -0.00289 -0.60065 D30 2.94854 -0.00001 0.00000 0.00075 0.00075 2.94930 D31 1.19623 0.00000 0.00000 -0.00008 -0.00008 1.19615 D32 2.71275 -0.00001 0.00000 -0.00243 -0.00243 2.71032 D33 -0.02412 0.00000 0.00000 0.00121 0.00121 -0.02292 D34 -1.77644 0.00000 0.00000 0.00037 0.00037 -1.77607 D35 0.57189 0.00002 0.00000 0.00554 0.00554 0.57742 D36 2.73557 0.00001 0.00000 0.00538 0.00537 2.74095 D37 -1.53472 0.00001 0.00000 0.00579 0.00579 -1.52893 D38 -2.95635 0.00001 0.00000 0.00211 0.00211 -2.95424 D39 -0.79267 -0.00001 0.00000 0.00195 0.00195 -0.79072 D40 1.22023 0.00000 0.00000 0.00237 0.00237 1.22259 D41 -1.15182 -0.00001 0.00000 0.00286 0.00286 -1.14896 D42 1.01187 -0.00002 0.00000 0.00269 0.00269 1.01456 D43 3.02476 -0.00002 0.00000 0.00311 0.00312 3.02787 D44 -1.03570 -0.00001 0.00000 0.00050 0.00050 -1.03520 D45 -2.97892 0.00001 0.00000 0.00072 0.00072 -2.97820 D46 1.19595 -0.00001 0.00000 0.00052 0.00052 1.19647 D47 1.07224 -0.00001 0.00000 -0.00005 -0.00005 1.07219 D48 -0.87099 0.00000 0.00000 0.00018 0.00018 -0.87081 D49 -2.97930 -0.00001 0.00000 -0.00002 -0.00002 -2.97932 D50 3.13148 0.00000 0.00000 0.00020 0.00019 3.13168 D51 1.18826 0.00001 0.00000 0.00042 0.00042 1.18868 D52 -0.92005 -0.00001 0.00000 0.00022 0.00022 -0.91983 D53 0.00158 -0.00001 0.00000 -0.00595 -0.00595 -0.00437 D54 2.16724 -0.00001 0.00000 -0.00629 -0.00629 2.16095 D55 -2.08644 -0.00001 0.00000 -0.00697 -0.00697 -2.09340 D56 -2.16404 0.00000 0.00000 -0.00610 -0.00610 -2.17014 D57 0.00162 0.00000 0.00000 -0.00644 -0.00644 -0.00482 D58 2.03113 -0.00001 0.00000 -0.00711 -0.00711 2.02401 D59 2.09008 0.00000 0.00000 -0.00647 -0.00647 2.08361 D60 -2.02744 0.00000 0.00000 -0.00682 -0.00682 -2.03426 D61 0.00206 -0.00001 0.00000 -0.00749 -0.00749 -0.00543 D62 -1.93896 0.00000 0.00000 0.00171 0.00171 -1.93725 D63 0.01048 0.00000 0.00000 0.00070 0.00070 0.01118 D64 2.68128 0.00000 0.00000 0.00246 0.00246 2.68374 D65 1.20614 -0.00001 0.00000 0.00130 0.00130 1.20745 D66 -3.12761 -0.00001 0.00000 0.00030 0.00030 -3.12731 D67 -0.45680 -0.00001 0.00000 0.00205 0.00205 -0.45475 D68 -0.01642 0.00000 0.00000 -0.00059 -0.00059 -0.01701 D69 3.12240 0.00001 0.00000 -0.00027 -0.00027 3.12214 D70 -0.00061 0.00000 0.00000 -0.00056 -0.00056 -0.00117 D71 1.85277 -0.00002 0.00000 -0.00094 -0.00094 1.85183 D72 -1.79178 0.00000 0.00000 -0.00215 -0.00215 -1.79393 D73 -1.85396 0.00002 0.00000 -0.00014 -0.00014 -1.85410 D74 -0.00058 0.00000 0.00000 -0.00053 -0.00053 -0.00110 D75 2.63805 0.00002 0.00000 -0.00174 -0.00174 2.63632 D76 1.79228 0.00001 0.00000 -0.00199 -0.00199 1.79028 D77 -2.63753 -0.00001 0.00000 -0.00238 -0.00238 -2.63991 D78 0.00110 0.00002 0.00000 -0.00359 -0.00359 -0.00248 D79 1.93958 0.00001 0.00000 0.00098 0.00098 1.94056 D80 -1.20465 0.00000 0.00000 0.00020 0.00020 -1.20445 D81 -0.00950 0.00000 0.00000 0.00018 0.00018 -0.00932 D82 3.12945 0.00000 0.00000 -0.00060 -0.00060 3.12885 D83 -2.68195 -0.00001 0.00000 0.00151 0.00151 -2.68045 D84 0.45700 -0.00002 0.00000 0.00072 0.00072 0.45773 D85 0.01606 0.00000 0.00000 0.00026 0.00026 0.01632 D86 -3.12345 0.00000 0.00000 0.00088 0.00088 -3.12258 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008333 0.001800 NO RMS Displacement 0.001899 0.001200 NO Predicted change in Energy=-8.399768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310806 -0.836288 0.982141 2 6 0 -3.046192 -0.868354 0.395326 3 6 0 -2.444604 0.347211 0.060422 4 6 0 -3.143519 1.522732 0.331877 5 6 0 -4.628620 1.541602 0.213774 6 6 0 -5.284159 0.218223 0.582029 7 1 0 -2.472619 -1.805122 0.346011 8 1 0 -4.744333 -1.747368 1.425957 9 1 0 -2.642712 2.501598 0.254925 10 1 0 -5.058218 2.370958 0.839042 11 1 0 -4.876279 1.791563 -0.856071 12 1 0 -6.041589 0.377834 1.397021 13 1 0 -5.854838 -0.171672 -0.307082 14 1 0 -1.391686 0.378771 -0.254697 15 6 0 -4.839711 0.363278 3.489323 16 6 0 -3.551764 0.041386 2.816900 17 6 0 -2.945960 1.268775 2.477984 18 6 0 -3.861230 2.347549 2.940113 19 8 0 -4.998670 1.763224 3.533150 20 1 0 -3.030148 -0.892536 3.039080 21 1 0 -1.872281 1.452900 2.393703 22 8 0 -3.834318 3.567604 2.917673 23 8 0 -5.738850 -0.295181 3.987220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394499 0.000000 3 C 2.394357 1.397021 0.000000 4 C 2.711158 2.393907 1.394280 0.000000 5 C 2.519078 2.888759 2.493995 1.489909 0.000000 6 C 1.489799 2.494795 2.889945 2.519258 1.522063 7 H 2.173069 1.099524 2.171379 3.394837 3.983263 8 H 1.102263 2.172222 3.397160 3.801732 3.507150 9 H 3.801692 3.396923 2.172201 1.102228 2.206154 10 H 3.296290 3.839046 3.395994 2.154711 1.123986 11 H 3.256437 3.462711 2.973072 2.118006 1.126226 12 H 2.154491 3.395405 3.837412 3.293043 2.179658 13 H 2.118453 2.977790 3.469005 3.260449 2.170302 14 H 3.395202 2.171461 1.099515 2.172932 3.471222 15 C 2.829252 3.782386 4.182601 3.767076 3.487438 16 C 2.170898 2.635763 2.986218 2.921709 3.191634 17 C 2.920897 2.985771 2.635382 2.170091 2.834153 18 C 3.764651 4.181179 3.781639 2.828131 2.944717 19 O 3.706517 4.536883 4.537419 3.707771 3.347283 20 H 2.423685 2.643913 3.279060 3.629782 4.057400 21 H 3.630330 3.280213 2.644673 2.423230 3.515304 22 O 4.834005 5.163439 4.523949 3.368241 3.470831 23 O 3.370847 4.525553 5.165701 4.837570 4.341114 6 7 8 9 10 6 C 0.000000 7 H 3.471943 0.000000 8 H 2.206167 2.516009 0.000000 9 H 3.506856 4.311040 4.882810 0.000000 10 H 2.179764 4.936400 4.171762 2.488560 0.000000 11 H 2.170230 4.489847 4.212967 2.593701 1.800614 12 H 1.124005 4.313637 2.490019 4.167388 2.291484 13 H 1.126149 3.812360 2.592193 4.216631 2.900547 14 H 3.984624 2.509712 4.311068 2.516182 4.313760 15 C 2.944644 4.492827 2.953202 4.456517 3.332043 16 C 2.833215 3.267941 2.560582 3.666433 3.407085 17 C 3.188335 3.770702 3.665790 2.560040 2.891811 18 C 3.481281 5.089428 4.454310 2.952753 2.418228 19 O 3.343298 5.410348 4.102340 4.103960 2.762445 20 H 3.514463 2.897632 2.504263 4.407014 4.427598 21 H 4.055552 3.894631 4.407599 2.503538 3.661966 22 O 4.333085 6.110144 5.594843 3.105886 2.692694 23 O 3.473565 5.119237 3.107729 5.598041 4.181217 11 12 13 14 15 11 H 0.000000 12 H 2.903963 0.000000 13 H 2.261252 1.800222 0.000000 14 H 3.807889 4.934548 4.497272 0.000000 15 C 4.574252 2.412976 3.966024 5.089872 0.000000 16 C 4.278805 2.885911 3.887005 3.770209 1.488145 17 C 3.887848 3.397820 4.277038 3.267325 2.330027 18 C 3.968685 3.318867 4.567847 4.492387 2.279559 19 O 4.391018 2.751369 4.384544 5.410621 1.409623 20 H 5.077873 3.657729 4.437941 3.892267 2.248179 21 H 4.438438 4.419533 5.078802 2.898059 3.345640 22 O 4.298971 4.166421 5.335142 5.118500 3.406656 23 O 5.343781 2.693276 4.297644 6.111129 1.220622 16 17 18 19 20 16 C 0.000000 17 C 1.410087 0.000000 18 C 2.330094 1.488300 0.000000 19 O 2.360354 2.360397 1.409574 0.000000 20 H 1.092547 2.234542 3.346437 3.342491 0.000000 21 H 2.234308 1.092608 2.248306 3.341998 2.694111 22 O 3.538956 2.503423 1.220559 2.233901 4.533683 23 O 2.503252 3.538924 3.406745 2.234071 2.931360 21 22 23 21 H 0.000000 22 O 2.931913 0.000000 23 O 4.532708 4.437598 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368036 -1.357439 0.136959 2 6 0 -2.305731 -0.703561 -0.661664 3 6 0 -2.308350 0.693454 -0.664660 4 6 0 -1.373328 1.353709 0.131464 5 6 0 -0.968572 0.762481 1.437776 6 6 0 -0.962409 -0.759568 1.439847 7 1 0 -2.913885 -1.262538 -1.387368 8 1 0 -1.207349 -2.443182 0.035346 9 1 0 -1.216431 2.439611 0.026070 10 1 0 0.039999 1.151777 1.745314 11 1 0 -1.698864 1.130091 2.212323 12 1 0 0.050827 -1.139681 1.743583 13 1 0 -1.685397 -1.131110 2.219242 14 1 0 -2.917792 1.247164 -1.393302 15 6 0 1.427659 -1.138040 -0.238028 16 6 0 0.293451 -0.706277 -1.099264 17 6 0 0.290710 0.703806 -1.100567 18 6 0 1.422422 1.141512 -0.238780 19 8 0 2.076873 0.003433 0.274413 20 1 0 -0.064436 -1.349942 -1.906278 21 1 0 -0.067818 1.344165 -1.910006 22 8 0 1.880984 2.221650 0.097058 23 8 0 1.891424 -2.215935 0.098101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200988 0.8808172 0.6753666 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5556538856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000084 -0.000352 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504190170370E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172565 0.000026308 -0.000103831 2 6 -0.000092313 0.000181298 -0.000012901 3 6 -0.000069843 -0.000287833 0.000133168 4 6 -0.000165230 0.000037493 -0.000075113 5 6 0.000072729 0.000013096 -0.000017041 6 6 0.000046782 -0.000028492 -0.000009715 7 1 -0.000013142 0.000038208 0.000020254 8 1 -0.000004015 0.000017725 -0.000012522 9 1 0.000004267 0.000008760 0.000013952 10 1 0.000021950 0.000005839 0.000015185 11 1 -0.000000240 0.000009480 0.000037013 12 1 -0.000037655 -0.000021582 -0.000000177 13 1 0.000035019 -0.000013370 -0.000013227 14 1 -0.000029680 -0.000023261 0.000006207 15 6 -0.000148924 -0.000135339 0.000058355 16 6 0.000037130 0.000047090 -0.000032136 17 6 -0.000009357 0.000035307 0.000052323 18 6 0.000076386 0.000040750 0.000021417 19 8 -0.000027853 -0.000022638 0.000032422 20 1 0.000021533 0.000007513 0.000014223 21 1 -0.000016908 0.000002271 -0.000027513 22 8 0.000001094 -0.000053166 -0.000022134 23 8 0.000125703 0.000114540 -0.000078211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287833 RMS 0.000070653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254551 RMS 0.000037288 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 29 31 32 33 34 35 36 38 39 51 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09657 0.00189 0.00449 0.00803 0.00844 Eigenvalues --- 0.01141 0.01413 0.01601 0.01957 0.02274 Eigenvalues --- 0.02744 0.03217 0.03343 0.03467 0.03696 Eigenvalues --- 0.04213 0.04663 0.04984 0.05118 0.06410 Eigenvalues --- 0.06496 0.07139 0.07375 0.07594 0.08409 Eigenvalues --- 0.08682 0.08978 0.09406 0.09773 0.10484 Eigenvalues --- 0.11873 0.13407 0.14335 0.14867 0.15765 Eigenvalues --- 0.16304 0.20485 0.23666 0.25066 0.26124 Eigenvalues --- 0.27366 0.29627 0.32594 0.34200 0.36783 Eigenvalues --- 0.37080 0.37141 0.37205 0.37231 0.37233 Eigenvalues --- 0.37262 0.37342 0.37525 0.37956 0.38655 Eigenvalues --- 0.39093 0.39486 0.45505 0.47020 0.56922 Eigenvalues --- 0.61338 1.04982 1.128161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D75 R1 1 0.59141 0.57910 -0.15614 0.14143 -0.13557 R20 D32 R5 D77 D67 1 -0.13411 0.12608 0.11274 -0.10749 0.10141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14694 -0.13557 0.00003 -0.09657 2 R2 -0.05148 -0.03599 0.00003 0.00189 3 R3 -0.00067 -0.00382 0.00004 0.00449 4 R4 -0.40178 0.59141 -0.00002 0.00803 5 R5 -0.08658 0.11274 0.00000 0.00844 6 R6 -0.00061 -0.00258 0.00000 0.01141 7 R7 0.05804 -0.15614 0.00000 0.01413 8 R8 -0.00061 -0.00066 -0.00001 0.01601 9 R9 0.05276 -0.02370 0.00001 0.01957 10 R10 -0.00067 -0.00275 -0.00003 0.02274 11 R11 -0.43773 0.57910 0.00000 0.02744 12 R12 0.00810 -0.01353 0.00001 0.03217 13 R13 -0.00112 0.00093 -0.00001 0.03343 14 R14 -0.00116 0.00134 0.00002 0.03467 15 R15 -0.00112 0.00205 0.00001 0.03696 16 R16 -0.00116 0.00269 0.00002 0.04213 17 R17 0.00682 -0.01393 0.00001 0.04663 18 R18 0.01931 -0.01259 0.00000 0.04984 19 R19 0.00078 -0.00677 0.00000 0.05118 20 R20 0.10473 -0.13411 -0.00001 0.06410 21 R21 -0.00047 -0.00575 -0.00002 0.06496 22 R22 -0.01463 -0.00657 -0.00002 0.07139 23 R23 -0.00047 -0.01201 0.00003 0.07375 24 R24 0.00086 -0.00368 0.00002 0.07594 25 R25 0.00078 0.00182 0.00003 0.08409 26 A1 -0.00665 0.03153 -0.00001 0.08682 27 A2 -0.02432 -0.00698 0.00002 0.08978 28 A3 0.01112 -0.03717 0.00002 0.09406 29 A4 0.03078 0.01802 -0.00002 0.09773 30 A5 -0.01711 -0.02629 -0.00002 0.10484 31 A6 0.00433 -0.04544 0.00003 0.11873 32 A7 0.04021 0.01450 -0.00002 0.13407 33 A8 -0.02201 0.00499 0.00004 0.14335 34 A9 -0.01818 -0.02010 0.00003 0.14867 35 A10 -0.04241 0.00412 0.00000 0.15765 36 A11 0.01866 -0.02907 -0.00001 0.16304 37 A12 0.02311 0.02119 0.00003 0.20485 38 A13 0.00448 0.02826 -0.00002 0.23666 39 A14 0.02319 0.01469 -0.00003 0.25066 40 A15 -0.02036 -0.02680 0.00007 0.26124 41 A16 -0.02741 -0.00927 0.00005 0.27366 42 A17 -0.00213 -0.03071 -0.00007 0.29627 43 A18 0.02399 -0.02689 0.00001 0.32594 44 A19 0.03853 0.02091 -0.00001 0.34200 45 A20 -0.01729 -0.00579 0.00010 0.36783 46 A21 -0.00593 -0.01133 0.00003 0.37080 47 A22 -0.01213 0.00108 -0.00003 0.37141 48 A23 -0.01095 -0.01136 -0.00002 0.37205 49 A24 0.00599 0.00509 0.00000 0.37231 50 A25 -0.04000 0.00073 -0.00003 0.37233 51 A26 0.01434 0.00451 0.00000 0.37262 52 A27 0.00950 -0.00724 0.00005 0.37342 53 A28 0.01042 0.00738 0.00001 0.37525 54 A29 0.01240 -0.00484 -0.00017 0.37956 55 A30 -0.00448 -0.00121 -0.00002 0.38655 56 A31 0.01209 -0.00767 -0.00002 0.39093 57 A32 -0.00820 0.00244 -0.00004 0.39486 58 A33 -0.00387 0.00516 -0.00015 0.45505 59 A34 0.06288 -0.05533 -0.00016 0.47020 60 A35 0.02660 -0.02301 -0.00013 0.56922 61 A36 -0.05605 -0.04480 -0.00023 0.61338 62 A37 -0.03966 0.02361 -0.00004 1.04982 63 A38 0.00976 0.01049 -0.00017 1.12816 64 A39 0.01920 0.02750 0.000001000.00000 65 A40 0.01226 -0.02764 0.000001000.00000 66 A41 -0.04444 -0.02245 0.000001000.00000 67 A42 0.05042 -0.06342 0.000001000.00000 68 A43 0.01940 0.01175 0.000001000.00000 69 A44 -0.03005 0.03347 0.000001000.00000 70 A45 -0.00293 0.01422 0.000001000.00000 71 A46 -0.00971 -0.00618 0.000001000.00000 72 A47 0.00306 0.01260 0.000001000.00000 73 A48 0.00670 -0.00641 0.000001000.00000 74 A49 0.02023 -0.02032 0.000001000.00000 75 D1 0.08572 -0.08760 0.000001000.00000 76 D2 0.08426 -0.09359 0.000001000.00000 77 D3 0.09223 0.03640 0.000001000.00000 78 D4 0.09077 0.03042 0.000001000.00000 79 D5 0.10023 -0.04046 0.000001000.00000 80 D6 0.09877 -0.04644 0.000001000.00000 81 D7 0.00090 0.09390 0.000001000.00000 82 D8 0.00560 0.08016 0.000001000.00000 83 D9 -0.00183 0.08327 0.000001000.00000 84 D10 0.00667 -0.01873 0.000001000.00000 85 D11 0.01137 -0.03247 0.000001000.00000 86 D12 0.00394 -0.02936 0.000001000.00000 87 D13 0.00194 0.04240 0.000001000.00000 88 D14 0.00664 0.02865 0.000001000.00000 89 D15 -0.00079 0.03177 0.000001000.00000 90 D16 -0.11231 0.00855 0.000001000.00000 91 D17 -0.10241 0.01203 0.000001000.00000 92 D18 -0.10733 0.00545 0.000001000.00000 93 D19 -0.10531 -0.01119 0.000001000.00000 94 D20 -0.09542 -0.00770 0.000001000.00000 95 D21 -0.10034 -0.01429 0.000001000.00000 96 D22 -0.13443 -0.01160 0.000001000.00000 97 D23 -0.12453 -0.00811 0.000001000.00000 98 D24 -0.12946 -0.01470 0.000001000.00000 99 D25 -0.09657 -0.00563 0.000001000.00000 100 D26 -0.09864 -0.02839 0.000001000.00000 101 D27 -0.09470 -0.00217 0.000001000.00000 102 D28 -0.09677 -0.02493 0.000001000.00000 103 D29 0.07495 0.09815 0.000001000.00000 104 D30 0.08054 0.00605 0.000001000.00000 105 D31 0.06115 0.05152 0.000001000.00000 106 D32 0.07751 0.12608 0.000001000.00000 107 D33 0.08310 0.03398 0.000001000.00000 108 D34 0.06372 0.07944 0.000001000.00000 109 D35 0.01161 -0.08203 0.000001000.00000 110 D36 0.01071 -0.06965 0.000001000.00000 111 D37 0.00554 -0.07292 0.000001000.00000 112 D38 0.01737 0.01088 0.000001000.00000 113 D39 0.01647 0.02326 0.000001000.00000 114 D40 0.01129 0.02000 0.000001000.00000 115 D41 0.03574 -0.03933 0.000001000.00000 116 D42 0.03485 -0.02694 0.000001000.00000 117 D43 0.02967 -0.03021 0.000001000.00000 118 D44 -0.09907 -0.00536 0.000001000.00000 119 D45 -0.10603 -0.00072 0.000001000.00000 120 D46 -0.10861 -0.00091 0.000001000.00000 121 D47 -0.09950 0.01261 0.000001000.00000 122 D48 -0.10645 0.01725 0.000001000.00000 123 D49 -0.10904 0.01706 0.000001000.00000 124 D50 -0.12222 -0.01169 0.000001000.00000 125 D51 -0.12917 -0.00704 0.000001000.00000 126 D52 -0.13176 -0.00723 0.000001000.00000 127 D53 -0.02030 -0.00704 0.000001000.00000 128 D54 -0.02277 0.00512 0.000001000.00000 129 D55 -0.01511 0.00505 0.000001000.00000 130 D56 -0.01651 -0.01563 0.000001000.00000 131 D57 -0.01898 -0.00347 0.000001000.00000 132 D58 -0.01132 -0.00354 0.000001000.00000 133 D59 -0.01053 -0.01581 0.000001000.00000 134 D60 -0.01300 -0.00365 0.000001000.00000 135 D61 -0.00533 -0.00372 0.000001000.00000 136 D62 -0.08713 -0.01366 0.000001000.00000 137 D63 -0.04531 -0.05345 0.000001000.00000 138 D64 -0.06117 0.07037 0.000001000.00000 139 D65 -0.09447 0.01738 0.000001000.00000 140 D66 -0.05265 -0.02240 0.000001000.00000 141 D67 -0.06850 0.10141 0.000001000.00000 142 D68 0.11184 0.06681 0.000001000.00000 143 D69 0.11761 0.04230 0.000001000.00000 144 D70 0.06568 -0.01089 0.000001000.00000 145 D71 0.02876 -0.04258 0.000001000.00000 146 D72 0.00335 0.07957 0.000001000.00000 147 D73 0.00052 0.05096 0.000001000.00000 148 D74 -0.03639 0.01927 0.000001000.00000 149 D75 -0.06181 0.14143 0.000001000.00000 150 D76 0.02225 -0.07580 0.000001000.00000 151 D77 -0.01467 -0.10749 0.000001000.00000 152 D78 -0.04008 0.01467 0.000001000.00000 153 D79 0.10847 -0.01453 0.000001000.00000 154 D80 0.12654 -0.00767 0.000001000.00000 155 D81 0.10684 0.02089 0.000001000.00000 156 D82 0.12491 0.02775 0.000001000.00000 157 D83 0.14048 -0.09982 0.000001000.00000 158 D84 0.15855 -0.09296 0.000001000.00000 159 D85 -0.13489 -0.05468 0.000001000.00000 160 D86 -0.14916 -0.06014 0.000001000.00000 RFO step: Lambda0=9.859426296D-09 Lambda=-1.46310558D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156592 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63522 -0.00022 0.00000 -0.00022 -0.00022 2.63500 R2 2.81531 -0.00006 0.00000 -0.00003 -0.00003 2.81528 R3 2.08298 -0.00002 0.00000 -0.00001 -0.00001 2.08297 R4 4.10240 0.00003 0.00000 -0.00147 -0.00147 4.10093 R5 2.63999 -0.00025 0.00000 -0.00051 -0.00051 2.63948 R6 2.07780 -0.00004 0.00000 -0.00008 -0.00008 2.07772 R7 2.63481 0.00006 0.00000 0.00015 0.00015 2.63495 R8 2.07778 -0.00003 0.00000 -0.00005 -0.00005 2.07773 R9 2.81552 -0.00011 0.00000 -0.00029 -0.00029 2.81523 R10 2.08291 0.00001 0.00000 0.00002 0.00002 2.08293 R11 4.10088 0.00000 0.00000 0.00119 0.00119 4.10207 R12 2.87628 0.00000 0.00000 0.00011 0.00011 2.87639 R13 2.12403 0.00000 0.00000 0.00007 0.00007 2.12410 R14 2.12826 -0.00003 0.00000 -0.00008 -0.00008 2.12818 R15 2.12406 0.00002 0.00000 0.00002 0.00002 2.12408 R16 2.12811 0.00000 0.00000 0.00003 0.00003 2.12815 R17 2.81219 0.00001 0.00000 0.00017 0.00017 2.81235 R18 2.66380 0.00000 0.00000 -0.00010 -0.00010 2.66370 R19 2.30664 -0.00019 0.00000 -0.00018 -0.00018 2.30647 R20 2.66468 -0.00004 0.00000 0.00003 0.00003 2.66471 R21 2.06461 0.00001 0.00000 0.00007 0.00007 2.06468 R22 2.81248 -0.00005 0.00000 -0.00027 -0.00027 2.81221 R23 2.06473 -0.00001 0.00000 -0.00006 -0.00006 2.06467 R24 2.66371 0.00004 0.00000 0.00022 0.00022 2.66393 R25 2.30652 -0.00005 0.00000 -0.00003 -0.00003 2.30649 A1 2.08950 0.00001 0.00000 -0.00043 -0.00043 2.08907 A2 2.10261 -0.00001 0.00000 0.00015 0.00015 2.10277 A3 1.61868 -0.00002 0.00000 0.00015 0.00015 1.61884 A4 2.02219 -0.00001 0.00000 -0.00008 -0.00008 2.02211 A5 1.74087 0.00003 0.00000 0.00092 0.00092 1.74179 A6 1.70257 0.00000 0.00000 -0.00015 -0.00015 1.70242 A7 2.06166 0.00004 0.00000 -0.00013 -0.00013 2.06153 A8 2.10776 -0.00002 0.00000 0.00003 0.00003 2.10779 A9 2.10125 -0.00002 0.00000 0.00003 0.00003 2.10129 A10 2.06129 0.00002 0.00000 0.00027 0.00027 2.06156 A11 2.10140 -0.00003 0.00000 -0.00016 -0.00016 2.10124 A12 2.10787 0.00001 0.00000 -0.00004 -0.00004 2.10783 A13 2.08852 -0.00002 0.00000 0.00052 0.00052 2.08904 A14 2.10295 0.00003 0.00000 -0.00008 -0.00008 2.10287 A15 1.61906 -0.00005 0.00000 -0.00072 -0.00072 1.61834 A16 2.02207 -0.00001 0.00000 0.00001 0.00001 2.02208 A17 1.74225 0.00007 0.00000 -0.00055 -0.00055 1.74170 A18 1.70279 -0.00003 0.00000 0.00014 0.00014 1.70293 A19 1.98134 -0.00004 0.00000 -0.00006 -0.00006 1.98128 A20 1.92434 0.00000 0.00000 -0.00010 -0.00010 1.92424 A21 1.87266 0.00001 0.00000 0.00019 0.00019 1.87285 A22 1.92021 0.00004 0.00000 0.00019 0.00019 1.92040 A23 1.90508 0.00000 0.00000 0.00002 0.00002 1.90510 A24 1.85525 -0.00001 0.00000 -0.00026 -0.00026 1.85499 A25 1.98124 -0.00001 0.00000 -0.00001 -0.00001 1.98122 A26 1.92415 0.00000 0.00000 -0.00002 -0.00002 1.92413 A27 1.87346 -0.00001 0.00000 -0.00041 -0.00041 1.87305 A28 1.92004 0.00002 0.00000 0.00029 0.00029 1.92034 A29 1.90526 0.00000 0.00000 -0.00012 -0.00012 1.90514 A30 1.85474 0.00000 0.00000 0.00027 0.00026 1.85500 A31 1.90336 -0.00001 0.00000 -0.00006 -0.00006 1.90330 A32 2.35344 0.00003 0.00000 0.00000 0.00000 2.35344 A33 2.02639 -0.00001 0.00000 0.00006 0.00006 2.02644 A34 1.73831 0.00002 0.00000 0.00004 0.00004 1.73835 A35 1.87443 -0.00001 0.00000 0.00055 0.00055 1.87497 A36 1.56401 0.00000 0.00000 0.00004 0.00004 1.56405 A37 1.86727 0.00001 0.00000 -0.00004 -0.00004 1.86723 A38 2.10159 0.00000 0.00000 -0.00002 -0.00002 2.10157 A39 2.19916 -0.00001 0.00000 -0.00026 -0.00026 2.19890 A40 1.87596 -0.00003 0.00000 -0.00059 -0.00059 1.87537 A41 1.73784 0.00001 0.00000 0.00022 0.00022 1.73806 A42 1.56425 0.00001 0.00000 -0.00002 -0.00002 1.56423 A43 1.86720 0.00002 0.00000 0.00010 0.00010 1.86730 A44 2.19864 -0.00001 0.00000 0.00017 0.00017 2.19881 A45 2.10148 -0.00001 0.00000 -0.00007 -0.00007 2.10141 A46 1.90330 -0.00001 0.00000 -0.00004 -0.00004 1.90326 A47 2.35360 -0.00001 0.00000 0.00007 0.00007 2.35367 A48 2.02628 0.00002 0.00000 -0.00002 -0.00002 2.02626 A49 1.88349 -0.00001 0.00000 0.00005 0.00005 1.88353 D1 0.59891 0.00001 0.00000 0.00096 0.00096 0.59987 D2 -2.71135 0.00001 0.00000 0.00050 0.00050 -2.71084 D3 -2.94884 -0.00001 0.00000 -0.00007 -0.00007 -2.94891 D4 0.02408 -0.00001 0.00000 -0.00052 -0.00052 0.02356 D5 -1.19623 -0.00002 0.00000 -0.00013 -0.00013 -1.19636 D6 1.77670 -0.00002 0.00000 -0.00058 -0.00058 1.77611 D7 -0.57053 -0.00001 0.00000 -0.00302 -0.00302 -0.57355 D8 -2.73361 -0.00002 0.00000 -0.00338 -0.00338 -2.73699 D9 1.53652 -0.00001 0.00000 -0.00346 -0.00346 1.53307 D10 2.95916 0.00001 0.00000 -0.00210 -0.00210 2.95706 D11 0.79607 -0.00001 0.00000 -0.00246 -0.00246 0.79362 D12 -1.21698 0.00000 0.00000 -0.00253 -0.00253 -1.21951 D13 1.15484 -0.00001 0.00000 -0.00240 -0.00240 1.15244 D14 -1.00824 -0.00002 0.00000 -0.00276 -0.00276 -1.01100 D15 -3.02129 -0.00001 0.00000 -0.00283 -0.00283 -3.02413 D16 2.97971 0.00002 0.00000 -0.00068 -0.00068 2.97903 D17 1.03691 0.00001 0.00000 -0.00083 -0.00083 1.03609 D18 -1.19485 0.00002 0.00000 -0.00069 -0.00069 -1.19554 D19 0.87162 0.00000 0.00000 -0.00043 -0.00043 0.87119 D20 -1.07118 -0.00001 0.00000 -0.00057 -0.00057 -1.07175 D21 2.98023 0.00000 0.00000 -0.00043 -0.00043 2.97980 D22 -1.18761 0.00001 0.00000 -0.00052 -0.00052 -1.18813 D23 -3.13041 0.00000 0.00000 -0.00066 -0.00066 -3.13107 D24 0.92101 0.00001 0.00000 -0.00053 -0.00053 0.92048 D25 -0.00031 -0.00001 0.00000 -0.00013 -0.00013 -0.00044 D26 2.97256 0.00001 0.00000 0.00031 0.00031 2.97287 D27 -2.97389 -0.00001 0.00000 0.00032 0.00032 -2.97356 D28 -0.00102 0.00001 0.00000 0.00076 0.00076 -0.00025 D29 -0.60065 0.00001 0.00000 0.00120 0.00120 -0.59945 D30 2.94930 -0.00001 0.00000 -0.00006 -0.00006 2.94923 D31 1.19615 0.00005 0.00000 0.00022 0.00022 1.19637 D32 2.71032 -0.00001 0.00000 0.00077 0.00077 2.71109 D33 -0.02292 -0.00002 0.00000 -0.00049 -0.00049 -0.02341 D34 -1.77607 0.00004 0.00000 -0.00021 -0.00021 -1.77627 D35 0.57742 -0.00004 0.00000 -0.00332 -0.00332 0.57410 D36 2.74095 -0.00002 0.00000 -0.00319 -0.00319 2.73775 D37 -1.52893 -0.00002 0.00000 -0.00344 -0.00344 -1.53237 D38 -2.95424 -0.00002 0.00000 -0.00214 -0.00214 -2.95638 D39 -0.79072 0.00000 0.00000 -0.00201 -0.00201 -0.79273 D40 1.22259 0.00000 0.00000 -0.00226 -0.00226 1.22033 D41 -1.14896 -0.00002 0.00000 -0.00228 -0.00228 -1.15124 D42 1.01456 0.00000 0.00000 -0.00215 -0.00215 1.01241 D43 3.02787 0.00000 0.00000 -0.00240 -0.00240 3.02547 D44 -1.03520 0.00004 0.00000 -0.00091 -0.00091 -1.03611 D45 -2.97820 0.00002 0.00000 -0.00093 -0.00093 -2.97913 D46 1.19647 0.00002 0.00000 -0.00088 -0.00088 1.19559 D47 1.07219 0.00001 0.00000 -0.00063 -0.00063 1.07156 D48 -0.87081 0.00000 0.00000 -0.00065 -0.00065 -0.87146 D49 -2.97932 0.00000 0.00000 -0.00059 -0.00059 -2.97992 D50 3.13168 0.00002 0.00000 -0.00072 -0.00072 3.13096 D51 1.18868 0.00000 0.00000 -0.00074 -0.00074 1.18794 D52 -0.91983 0.00000 0.00000 -0.00068 -0.00068 -0.92051 D53 -0.00437 0.00000 0.00000 0.00389 0.00389 -0.00048 D54 2.16095 0.00001 0.00000 0.00408 0.00408 2.16503 D55 -2.09340 0.00002 0.00000 0.00450 0.00450 -2.08890 D56 -2.17014 0.00001 0.00000 0.00392 0.00392 -2.16622 D57 -0.00482 0.00001 0.00000 0.00411 0.00411 -0.00071 D58 2.02401 0.00002 0.00000 0.00453 0.00453 2.02854 D59 2.08361 -0.00001 0.00000 0.00411 0.00411 2.08772 D60 -2.03426 0.00000 0.00000 0.00430 0.00430 -2.02996 D61 -0.00543 0.00001 0.00000 0.00472 0.00472 -0.00071 D62 -1.93725 -0.00001 0.00000 -0.00173 -0.00173 -1.93898 D63 0.01118 -0.00001 0.00000 -0.00113 -0.00113 0.01005 D64 2.68374 -0.00001 0.00000 -0.00180 -0.00180 2.68194 D65 1.20745 0.00000 0.00000 -0.00208 -0.00208 1.20537 D66 -3.12731 0.00000 0.00000 -0.00148 -0.00148 -3.12879 D67 -0.45475 0.00000 0.00000 -0.00215 -0.00215 -0.45690 D68 -0.01701 0.00001 0.00000 0.00083 0.00083 -0.01617 D69 3.12214 0.00000 0.00000 0.00111 0.00111 3.12324 D70 -0.00117 0.00002 0.00000 0.00115 0.00115 -0.00001 D71 1.85183 0.00003 0.00000 0.00120 0.00120 1.85304 D72 -1.79393 0.00003 0.00000 0.00158 0.00158 -1.79236 D73 -1.85410 0.00000 0.00000 0.00090 0.00090 -1.85320 D74 -0.00110 0.00001 0.00000 0.00095 0.00095 -0.00015 D75 2.63632 0.00002 0.00000 0.00132 0.00132 2.63764 D76 1.79028 0.00000 0.00000 0.00153 0.00153 1.79181 D77 -2.63991 0.00001 0.00000 0.00158 0.00158 -2.63833 D78 -0.00248 0.00002 0.00000 0.00195 0.00195 -0.00053 D79 1.94056 -0.00003 0.00000 -0.00099 -0.00099 1.93957 D80 -1.20445 -0.00001 0.00000 -0.00063 -0.00063 -1.20508 D81 -0.00932 0.00000 0.00000 -0.00047 -0.00047 -0.00979 D82 3.12885 0.00002 0.00000 -0.00011 -0.00011 3.12875 D83 -2.68045 -0.00001 0.00000 -0.00090 -0.00090 -2.68134 D84 0.45773 0.00001 0.00000 -0.00053 -0.00053 0.45719 D85 0.01632 0.00000 0.00000 -0.00024 -0.00024 0.01608 D86 -3.12258 -0.00002 0.00000 -0.00053 -0.00053 -3.12310 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006392 0.001800 NO RMS Displacement 0.001566 0.001200 NO Predicted change in Energy=-7.266448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310475 -0.836434 0.982742 2 6 0 -3.046025 -0.868356 0.395843 3 6 0 -2.445115 0.347107 0.060474 4 6 0 -3.144324 1.522687 0.331304 5 6 0 -4.629404 1.541500 0.214905 6 6 0 -5.284199 0.217089 0.580997 7 1 0 -2.471987 -1.804825 0.347233 8 1 0 -4.743830 -1.747383 1.426983 9 1 0 -2.643633 2.501585 0.253853 10 1 0 -5.058385 2.369523 0.842425 11 1 0 -4.878505 1.793874 -0.853995 12 1 0 -6.043876 0.375068 1.394226 13 1 0 -5.851844 -0.173242 -0.309887 14 1 0 -1.392346 0.378792 -0.255040 15 6 0 -4.840141 0.364332 3.488559 16 6 0 -3.552030 0.041702 2.816608 17 6 0 -2.945449 1.268791 2.477932 18 6 0 -3.859528 2.348057 2.940805 19 8 0 -4.997563 1.764360 3.533599 20 1 0 -3.030696 -0.892254 3.039492 21 1 0 -1.871744 1.452238 2.392902 22 8 0 -3.831635 3.568083 2.918919 23 8 0 -5.740370 -0.293608 3.984941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 C 2.393934 1.396751 0.000000 4 C 2.711039 2.393932 1.394357 0.000000 5 C 2.519100 2.889158 2.494303 1.489754 0.000000 6 C 1.489781 2.494373 2.889334 2.519127 1.522119 7 H 2.172945 1.099481 2.171121 3.394794 3.983699 8 H 1.102258 2.172206 3.396811 3.801617 3.506990 9 H 3.801581 3.396849 2.172230 1.102240 2.206030 10 H 3.295030 3.838345 3.395703 2.154532 1.124023 11 H 3.258034 3.465191 2.975026 2.117986 1.126185 12 H 2.154469 3.395583 3.838067 3.294577 2.179929 13 H 2.118144 2.975543 3.466083 3.258522 2.170278 14 H 3.394755 2.171101 1.099489 2.172953 3.471497 15 C 2.828693 3.781965 4.181892 3.766410 3.485247 16 C 2.170121 2.635213 2.985768 2.921691 3.190453 17 C 2.920764 2.985399 2.635136 2.170720 2.833967 18 C 3.765415 4.181379 3.781623 2.828825 2.945127 19 O 3.707167 4.537092 4.537201 3.707775 3.346481 20 H 2.423050 2.643801 3.279248 3.630307 4.056762 21 H 3.629598 3.279076 2.643916 2.423759 3.515157 22 O 4.835064 5.163825 4.524139 3.369242 3.472055 23 O 3.369340 4.524539 5.164365 4.836057 4.337630 6 7 8 9 10 6 C 0.000000 7 H 3.471501 0.000000 8 H 2.206092 2.516034 0.000000 9 H 3.506927 4.310842 4.882703 0.000000 10 H 2.179980 4.935571 4.170081 2.488953 0.000000 11 H 2.170263 4.492763 4.214440 2.592844 1.800436 12 H 1.124015 4.313528 2.489175 4.169434 2.292058 13 H 1.126167 3.810158 2.592746 4.214869 2.902250 14 H 3.983922 2.509291 4.310715 2.516137 4.313617 15 C 2.944960 4.492363 2.952746 4.455988 3.327229 16 C 2.833572 3.267104 2.559740 3.666596 3.403712 17 C 3.189701 3.769770 3.665511 2.560743 2.889809 18 C 3.484165 5.089039 4.454915 2.953250 2.416799 19 O 3.345754 5.410226 4.102993 4.103806 2.759047 20 H 3.514700 2.897103 2.503249 4.407692 4.424682 21 H 4.056285 3.892752 4.406751 2.504491 3.660611 22 O 4.336472 6.109858 5.595726 3.106662 2.693193 23 O 3.472138 5.118498 3.106397 5.596776 4.175258 11 12 13 14 15 11 H 0.000000 12 H 2.902688 0.000000 13 H 2.261192 1.800423 0.000000 14 H 3.809792 4.935264 4.493871 0.000000 15 C 4.571963 2.415642 3.967458 5.089405 0.000000 16 C 4.278197 2.888529 3.887199 3.769999 1.488233 17 C 3.887693 3.401971 4.277678 3.267013 2.330079 18 C 3.968116 3.325051 4.570915 4.492040 2.279649 19 O 4.389309 2.757139 4.388221 5.410285 1.409571 20 H 5.078279 3.659543 4.437814 3.892774 2.248279 21 H 4.438431 4.423159 5.078233 2.897190 3.345951 22 O 4.298679 4.173014 5.338909 5.118177 3.406699 23 O 5.340009 2.692777 4.297960 6.110227 1.220529 16 17 18 19 20 16 C 0.000000 17 C 1.410103 0.000000 18 C 2.330076 1.488155 0.000000 19 O 2.360337 2.360337 1.409691 0.000000 20 H 1.092584 2.234442 3.346089 3.342200 0.000000 21 H 2.234390 1.092578 2.248105 3.342058 2.694047 22 O 3.538928 2.503306 1.220542 2.233974 4.533282 23 O 2.503251 3.538891 3.406784 2.233988 2.931651 21 22 23 21 H 0.000000 22 O 2.931666 0.000000 23 O 4.533082 4.437605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369877 -1.355890 0.134379 2 6 0 -2.306382 -0.699378 -0.663277 3 6 0 -2.307007 0.697373 -0.663630 4 6 0 -1.371470 1.355149 0.134074 5 6 0 -0.966414 0.761068 1.438821 6 6 0 -0.965162 -0.761050 1.438917 7 1 0 -2.914747 -1.256122 -1.390454 8 1 0 -1.210534 -2.441661 0.031018 9 1 0 -1.213217 2.441042 0.030508 10 1 0 0.043906 1.146921 1.745086 11 1 0 -1.693983 1.130038 2.215221 12 1 0 0.046023 -1.145135 1.744517 13 1 0 -1.691551 -1.131152 2.215857 14 1 0 -2.915704 1.253169 -1.391267 15 6 0 1.425785 -1.139355 -0.238296 16 6 0 0.292438 -0.705323 -1.099678 17 6 0 0.291750 0.704780 -1.099923 18 6 0 1.424458 1.140294 -0.238585 19 8 0 2.077280 0.000840 0.273954 20 1 0 -0.065665 -1.347649 -1.907711 21 1 0 -0.066568 1.346398 -1.908416 22 8 0 1.884807 2.219516 0.097691 23 8 0 1.887078 -2.218088 0.098207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200868 0.8808484 0.6753962 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5587141641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000503 0.000045 0.000718 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197812693E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024966 -0.000007605 -0.000017051 2 6 -0.000007335 -0.000008849 0.000014478 3 6 0.000004018 0.000010026 -0.000016858 4 6 -0.000008492 -0.000018825 0.000023350 5 6 -0.000016766 -0.000013106 -0.000015685 6 6 0.000018079 0.000016697 -0.000004111 7 1 0.000004323 -0.000003412 0.000006145 8 1 -0.000006393 0.000001164 -0.000011970 9 1 0.000006310 -0.000000838 0.000014853 10 1 0.000008274 -0.000014359 0.000008979 11 1 -0.000006764 -0.000001288 0.000005828 12 1 -0.000003909 0.000004767 -0.000004864 13 1 0.000005970 0.000001730 0.000000675 14 1 0.000000444 0.000003819 0.000000615 15 6 0.000029116 -0.000027755 -0.000036304 16 6 0.000007717 0.000012760 -0.000014645 17 6 0.000023257 0.000016336 0.000013299 18 6 -0.000030635 0.000011200 0.000026381 19 8 0.000005265 0.000037802 -0.000001553 20 1 0.000008251 0.000012339 0.000017025 21 1 -0.000000048 -0.000007994 -0.000019878 22 8 -0.000001923 -0.000025459 -0.000005168 23 8 -0.000013792 0.000000850 0.000016459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037802 RMS 0.000014626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028782 RMS 0.000007171 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 25 26 29 31 32 33 34 35 36 38 39 51 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09626 0.00180 0.00447 0.00806 0.00824 Eigenvalues --- 0.01124 0.01333 0.01604 0.01958 0.02295 Eigenvalues --- 0.02733 0.03206 0.03345 0.03460 0.03679 Eigenvalues --- 0.04203 0.04639 0.04982 0.05115 0.06362 Eigenvalues --- 0.06487 0.07120 0.07322 0.07577 0.08319 Eigenvalues --- 0.08667 0.08950 0.09369 0.09774 0.10479 Eigenvalues --- 0.11870 0.13394 0.14310 0.14864 0.15764 Eigenvalues --- 0.16305 0.20490 0.23664 0.25063 0.26131 Eigenvalues --- 0.27396 0.29642 0.32602 0.34259 0.36809 Eigenvalues --- 0.37087 0.37142 0.37205 0.37231 0.37233 Eigenvalues --- 0.37261 0.37351 0.37526 0.38025 0.38690 Eigenvalues --- 0.39112 0.39509 0.45526 0.47176 0.57028 Eigenvalues --- 0.61414 1.05042 1.130211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R11 R7 D75 R1 1 0.59476 0.57498 -0.15540 0.14286 -0.13546 R20 D32 R5 D77 D67 1 -0.13399 0.12185 0.11201 -0.10887 0.09978 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.14698 -0.13546 0.00001 -0.09626 2 R2 -0.05150 -0.03593 0.00001 0.00180 3 R3 -0.00067 -0.00386 0.00000 0.00447 4 R4 -0.40181 0.59476 0.00000 0.00806 5 R5 -0.08656 0.11201 0.00000 0.00824 6 R6 -0.00061 -0.00267 -0.00001 0.01124 7 R7 0.05804 -0.15540 0.00001 0.01333 8 R8 -0.00061 -0.00065 0.00000 0.01604 9 R9 0.05277 -0.02309 0.00000 0.01958 10 R10 -0.00067 -0.00269 0.00000 0.02295 11 R11 -0.43778 0.57498 0.00001 0.02733 12 R12 0.00812 -0.01280 0.00000 0.03206 13 R13 -0.00112 0.00114 0.00000 0.03345 14 R14 -0.00117 0.00140 0.00000 0.03460 15 R15 -0.00112 0.00211 0.00001 0.03679 16 R16 -0.00117 0.00265 0.00001 0.04203 17 R17 0.00682 -0.01383 0.00000 0.04639 18 R18 0.01931 -0.01256 0.00000 0.04982 19 R19 0.00079 -0.00681 0.00000 0.05115 20 R20 0.10471 -0.13399 0.00002 0.06362 21 R21 -0.00047 -0.00586 0.00000 0.06487 22 R22 -0.01461 -0.00642 -0.00001 0.07120 23 R23 -0.00047 -0.01194 0.00003 0.07322 24 R24 0.00086 -0.00361 0.00001 0.07577 25 R25 0.00079 0.00192 0.00002 0.08319 26 A1 -0.00666 0.03180 -0.00002 0.08667 27 A2 -0.02433 -0.00596 0.00001 0.08950 28 A3 0.01114 -0.03806 -0.00002 0.09369 29 A4 0.03079 0.01777 0.00000 0.09774 30 A5 -0.01710 -0.02658 0.00000 0.10479 31 A6 0.00432 -0.04656 0.00001 0.11870 32 A7 0.04022 0.01457 -0.00001 0.13394 33 A8 -0.02201 0.00504 0.00001 0.14310 34 A9 -0.01818 -0.02044 0.00001 0.14864 35 A10 -0.04244 0.00424 -0.00001 0.15764 36 A11 0.01868 -0.02902 -0.00001 0.16305 37 A12 0.02312 0.02138 -0.00001 0.20490 38 A13 0.00443 0.02770 0.00000 0.23664 39 A14 0.02322 0.01372 -0.00002 0.25063 40 A15 -0.02035 -0.02619 0.00000 0.26131 41 A16 -0.02741 -0.00902 -0.00003 0.27396 42 A17 -0.00207 -0.02943 0.00002 0.29642 43 A18 0.02400 -0.02582 -0.00001 0.32602 44 A19 0.03859 0.02058 0.00000 0.34259 45 A20 -0.01730 -0.00526 -0.00001 0.36809 46 A21 -0.00596 -0.01159 -0.00001 0.37087 47 A22 -0.01212 0.00068 0.00000 0.37142 48 A23 -0.01099 -0.01087 0.00000 0.37205 49 A24 0.00601 0.00508 0.00000 0.37231 50 A25 -0.04001 0.00072 0.00000 0.37233 51 A26 0.01434 0.00350 0.00001 0.37261 52 A27 0.00952 -0.00691 -0.00001 0.37351 53 A28 0.01045 0.00724 0.00000 0.37526 54 A29 0.01236 -0.00419 0.00001 0.38025 55 A30 -0.00448 -0.00099 0.00002 0.38690 56 A31 0.01209 -0.00791 -0.00001 0.39112 57 A32 -0.00821 0.00261 0.00002 0.39509 58 A33 -0.00386 0.00524 -0.00001 0.45526 59 A34 0.06294 -0.05653 0.00000 0.47176 60 A35 0.02657 -0.02320 0.00000 0.57028 61 A36 -0.05604 -0.04655 -0.00001 0.61414 62 A37 -0.03969 0.02394 -0.00003 1.05042 63 A38 0.00974 0.01163 0.00002 1.13021 64 A39 0.01920 0.02778 0.000001000.00000 65 A40 0.01224 -0.02738 0.000001000.00000 66 A41 -0.04445 -0.02304 0.000001000.00000 67 A42 0.05048 -0.06244 0.000001000.00000 68 A43 0.01943 0.01143 0.000001000.00000 69 A44 -0.03008 0.03344 0.000001000.00000 70 A45 -0.00295 0.01413 0.000001000.00000 71 A46 -0.00971 -0.00603 0.000001000.00000 72 A47 0.00304 0.01248 0.000001000.00000 73 A48 0.00671 -0.00644 0.000001000.00000 74 A49 0.02019 -0.02024 0.000001000.00000 75 D1 0.08579 -0.08862 0.000001000.00000 76 D2 0.08432 -0.09609 0.000001000.00000 77 D3 0.09229 0.03788 0.000001000.00000 78 D4 0.09082 0.03041 0.000001000.00000 79 D5 0.10029 -0.04068 0.000001000.00000 80 D6 0.09882 -0.04815 0.000001000.00000 81 D7 0.00097 0.09348 0.000001000.00000 82 D8 0.00564 0.08071 0.000001000.00000 83 D9 -0.00179 0.08390 0.000001000.00000 84 D10 0.00679 -0.02177 0.000001000.00000 85 D11 0.01146 -0.03455 0.000001000.00000 86 D12 0.00403 -0.03136 0.000001000.00000 87 D13 0.00203 0.04087 0.000001000.00000 88 D14 0.00670 0.02809 0.000001000.00000 89 D15 -0.00073 0.03128 0.000001000.00000 90 D16 -0.11224 0.00696 0.000001000.00000 91 D17 -0.10237 0.01067 0.000001000.00000 92 D18 -0.10727 0.00456 0.000001000.00000 93 D19 -0.10523 -0.01274 0.000001000.00000 94 D20 -0.09537 -0.00903 0.000001000.00000 95 D21 -0.10027 -0.01514 0.000001000.00000 96 D22 -0.13437 -0.01247 0.000001000.00000 97 D23 -0.12450 -0.00876 0.000001000.00000 98 D24 -0.12940 -0.01487 0.000001000.00000 99 D25 -0.09658 -0.00332 0.000001000.00000 100 D26 -0.09868 -0.02376 0.000001000.00000 101 D27 -0.09470 0.00157 0.000001000.00000 102 D28 -0.09680 -0.01887 0.000001000.00000 103 D29 0.07488 0.09626 0.000001000.00000 104 D30 0.08052 0.00735 0.000001000.00000 105 D31 0.06114 0.05133 0.000001000.00000 106 D32 0.07746 0.12185 0.000001000.00000 107 D33 0.08310 0.03294 0.000001000.00000 108 D34 0.06372 0.07693 0.000001000.00000 109 D35 0.01165 -0.08182 0.000001000.00000 110 D36 0.01079 -0.06980 0.000001000.00000 111 D37 0.00561 -0.07295 0.000001000.00000 112 D38 0.01733 0.00778 0.000001000.00000 113 D39 0.01647 0.01980 0.000001000.00000 114 D40 0.01130 0.01665 0.000001000.00000 115 D41 0.03576 -0.04042 0.000001000.00000 116 D42 0.03490 -0.02840 0.000001000.00000 117 D43 0.02972 -0.03155 0.000001000.00000 118 D44 -0.09898 -0.00658 0.000001000.00000 119 D45 -0.10598 -0.00144 0.000001000.00000 120 D46 -0.10857 -0.00166 0.000001000.00000 121 D47 -0.09942 0.01121 0.000001000.00000 122 D48 -0.10642 0.01636 0.000001000.00000 123 D49 -0.10901 0.01614 0.000001000.00000 124 D50 -0.12214 -0.01220 0.000001000.00000 125 D51 -0.12913 -0.00706 0.000001000.00000 126 D52 -0.13172 -0.00728 0.000001000.00000 127 D53 -0.02037 -0.00642 0.000001000.00000 128 D54 -0.02283 0.00431 0.000001000.00000 129 D55 -0.01517 0.00481 0.000001000.00000 130 D56 -0.01661 -0.01515 0.000001000.00000 131 D57 -0.01908 -0.00442 0.000001000.00000 132 D58 -0.01141 -0.00392 0.000001000.00000 133 D59 -0.01063 -0.01538 0.000001000.00000 134 D60 -0.01309 -0.00465 0.000001000.00000 135 D61 -0.00542 -0.00415 0.000001000.00000 136 D62 -0.08706 -0.01627 0.000001000.00000 137 D63 -0.04525 -0.05665 0.000001000.00000 138 D64 -0.06114 0.07029 0.000001000.00000 139 D65 -0.09439 0.01321 0.000001000.00000 140 D66 -0.05259 -0.02716 0.000001000.00000 141 D67 -0.06847 0.09978 0.000001000.00000 142 D68 0.11183 0.06961 0.000001000.00000 143 D69 0.11761 0.04633 0.000001000.00000 144 D70 0.06568 -0.00927 0.000001000.00000 145 D71 0.02875 -0.04164 0.000001000.00000 146 D72 0.00329 0.07971 0.000001000.00000 147 D73 0.00049 0.05388 0.000001000.00000 148 D74 -0.03644 0.02151 0.000001000.00000 149 D75 -0.06191 0.14286 0.000001000.00000 150 D76 0.02226 -0.07650 0.000001000.00000 151 D77 -0.01468 -0.10887 0.000001000.00000 152 D78 -0.04014 0.01248 0.000001000.00000 153 D79 0.10848 -0.01516 0.000001000.00000 154 D80 0.12656 -0.01127 0.000001000.00000 155 D81 0.10686 0.02030 0.000001000.00000 156 D82 0.12494 0.02419 0.000001000.00000 157 D83 0.14054 -0.09965 0.000001000.00000 158 D84 0.15863 -0.09577 0.000001000.00000 159 D85 -0.13489 -0.05611 0.000001000.00000 160 D86 -0.14916 -0.05921 0.000001000.00000 RFO step: Lambda0=7.050133047D-10 Lambda=-8.89646608D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034574 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00000 0.00000 0.00004 0.00004 2.63504 R2 2.81528 -0.00001 0.00000 -0.00004 -0.00004 2.81524 R3 2.08297 0.00000 0.00000 -0.00001 -0.00001 2.08296 R4 4.10093 0.00003 0.00000 0.00023 0.00023 4.10116 R5 2.63948 0.00001 0.00000 0.00003 0.00003 2.63951 R6 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R7 2.63495 0.00000 0.00000 0.00002 0.00002 2.63497 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07774 R9 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R10 2.08293 0.00000 0.00000 0.00001 0.00001 2.08294 R11 4.10207 -0.00002 0.00000 -0.00033 -0.00033 4.10173 R12 2.87639 -0.00003 0.00000 -0.00011 -0.00011 2.87628 R13 2.12410 -0.00001 0.00000 -0.00002 -0.00002 2.12408 R14 2.12818 0.00000 0.00000 -0.00002 -0.00002 2.12816 R15 2.12408 0.00000 0.00000 0.00000 0.00000 2.12407 R16 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R17 2.81235 -0.00001 0.00000 -0.00004 -0.00004 2.81231 R18 2.66370 0.00002 0.00000 0.00005 0.00005 2.66375 R19 2.30647 0.00002 0.00000 0.00003 0.00003 2.30649 R20 2.66471 -0.00001 0.00000 0.00000 0.00000 2.66471 R21 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06468 R22 2.81221 0.00002 0.00000 0.00006 0.00006 2.81226 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.66393 -0.00003 0.00000 -0.00006 -0.00006 2.66387 R25 2.30649 -0.00003 0.00000 -0.00001 -0.00001 2.30648 A1 2.08907 0.00000 0.00000 -0.00003 -0.00003 2.08904 A2 2.10277 0.00000 0.00000 0.00005 0.00005 2.10282 A3 1.61884 -0.00001 0.00000 -0.00012 -0.00012 1.61871 A4 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A5 1.74179 0.00000 0.00000 0.00007 0.00007 1.74186 A6 1.70242 0.00001 0.00000 0.00006 0.00006 1.70248 A7 2.06153 0.00000 0.00000 -0.00003 -0.00003 2.06150 A8 2.10779 0.00000 0.00000 0.00001 0.00001 2.10781 A9 2.10129 0.00000 0.00000 0.00001 0.00001 2.10129 A10 2.06156 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A11 2.10124 0.00001 0.00000 0.00004 0.00004 2.10129 A12 2.10783 0.00000 0.00000 -0.00002 -0.00002 2.10781 A13 2.08904 0.00000 0.00000 0.00005 0.00005 2.08909 A14 2.10287 0.00000 0.00000 -0.00006 -0.00006 2.10281 A15 1.61834 0.00001 0.00000 0.00007 0.00007 1.61841 A16 2.02208 0.00000 0.00000 0.00000 0.00000 2.02208 A17 1.74170 0.00001 0.00000 0.00006 0.00006 1.74176 A18 1.70293 -0.00001 0.00000 -0.00010 -0.00010 1.70283 A19 1.98128 0.00001 0.00000 0.00000 0.00000 1.98128 A20 1.92424 0.00000 0.00000 -0.00006 -0.00006 1.92418 A21 1.87285 0.00000 0.00000 0.00012 0.00012 1.87297 A22 1.92040 -0.00001 0.00000 -0.00009 -0.00009 1.92031 A23 1.90510 0.00000 0.00000 0.00001 0.00001 1.90511 A24 1.85499 0.00000 0.00000 0.00003 0.00003 1.85502 A25 1.98122 0.00000 0.00000 0.00001 0.00001 1.98124 A26 1.92413 0.00000 0.00000 0.00002 0.00002 1.92415 A27 1.87305 0.00000 0.00000 -0.00003 -0.00003 1.87302 A28 1.92034 -0.00001 0.00000 -0.00003 -0.00003 1.92031 A29 1.90514 0.00000 0.00000 -0.00002 -0.00002 1.90512 A30 1.85500 0.00000 0.00000 0.00005 0.00005 1.85505 A31 1.90330 0.00001 0.00000 0.00003 0.00003 1.90333 A32 2.35344 0.00001 0.00000 0.00004 0.00004 2.35348 A33 2.02644 -0.00002 0.00000 -0.00006 -0.00006 2.02638 A34 1.73835 0.00000 0.00000 -0.00004 -0.00004 1.73832 A35 1.87497 0.00000 0.00000 0.00011 0.00011 1.87509 A36 1.56405 0.00001 0.00000 0.00007 0.00007 1.56412 A37 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A38 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A39 2.19890 0.00000 0.00000 -0.00008 -0.00008 2.19882 A40 1.87537 0.00000 0.00000 -0.00013 -0.00013 1.87524 A41 1.73806 0.00000 0.00000 0.00001 0.00001 1.73807 A42 1.56423 0.00000 0.00000 0.00006 0.00006 1.56429 A43 1.86730 0.00000 0.00000 -0.00002 -0.00002 1.86729 A44 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A45 2.10141 0.00001 0.00000 0.00006 0.00006 2.10147 A46 1.90326 0.00001 0.00000 0.00002 0.00002 1.90328 A47 2.35367 -0.00001 0.00000 -0.00002 -0.00002 2.35364 A48 2.02626 0.00000 0.00000 0.00000 0.00000 2.02626 A49 1.88353 -0.00001 0.00000 -0.00003 -0.00003 1.88350 D1 0.59987 0.00000 0.00000 -0.00005 -0.00005 0.59982 D2 -2.71084 0.00000 0.00000 -0.00011 -0.00011 -2.71095 D3 -2.94891 0.00000 0.00000 -0.00006 -0.00006 -2.94897 D4 0.02356 0.00000 0.00000 -0.00012 -0.00012 0.02344 D5 -1.19636 0.00000 0.00000 -0.00006 -0.00006 -1.19641 D6 1.77611 0.00000 0.00000 -0.00011 -0.00011 1.77600 D7 -0.57355 0.00000 0.00000 -0.00045 -0.00045 -0.57399 D8 -2.73699 0.00000 0.00000 -0.00043 -0.00043 -2.73742 D9 1.53307 0.00000 0.00000 -0.00049 -0.00049 1.53258 D10 2.95706 0.00000 0.00000 -0.00046 -0.00046 2.95660 D11 0.79362 0.00000 0.00000 -0.00044 -0.00044 0.79317 D12 -1.21951 0.00000 0.00000 -0.00050 -0.00050 -1.22001 D13 1.15244 -0.00001 0.00000 -0.00056 -0.00056 1.15189 D14 -1.01100 -0.00001 0.00000 -0.00054 -0.00054 -1.01154 D15 -3.02413 -0.00001 0.00000 -0.00060 -0.00060 -3.02472 D16 2.97903 0.00001 0.00000 -0.00016 -0.00016 2.97887 D17 1.03609 0.00001 0.00000 -0.00018 -0.00018 1.03591 D18 -1.19554 0.00001 0.00000 -0.00015 -0.00015 -1.19569 D19 0.87119 0.00000 0.00000 -0.00011 -0.00011 0.87108 D20 -1.07175 0.00001 0.00000 -0.00013 -0.00013 -1.07188 D21 2.97980 0.00000 0.00000 -0.00010 -0.00010 2.97971 D22 -1.18813 0.00000 0.00000 -0.00012 -0.00012 -1.18825 D23 -3.13107 0.00000 0.00000 -0.00014 -0.00014 -3.13121 D24 0.92048 0.00000 0.00000 -0.00011 -0.00011 0.92037 D25 -0.00044 0.00001 0.00000 0.00032 0.00032 -0.00012 D26 2.97287 0.00000 0.00000 0.00025 0.00025 2.97312 D27 -2.97356 0.00001 0.00000 0.00037 0.00037 -2.97319 D28 -0.00025 0.00000 0.00000 0.00031 0.00031 0.00005 D29 -0.59945 0.00000 0.00000 -0.00011 -0.00011 -0.59956 D30 2.94923 -0.00001 0.00000 -0.00008 -0.00008 2.94916 D31 1.19637 0.00001 0.00000 0.00001 0.00001 1.19638 D32 2.71109 0.00000 0.00000 -0.00005 -0.00005 2.71104 D33 -0.02341 0.00000 0.00000 -0.00002 -0.00002 -0.02343 D34 -1.77627 0.00001 0.00000 0.00007 0.00007 -1.77620 D35 0.57410 0.00000 0.00000 -0.00037 -0.00037 0.57373 D36 2.73775 0.00000 0.00000 -0.00053 -0.00053 2.73722 D37 -1.53237 0.00000 0.00000 -0.00046 -0.00046 -1.53283 D38 -2.95638 0.00000 0.00000 -0.00041 -0.00041 -2.95680 D39 -0.79273 0.00000 0.00000 -0.00058 -0.00058 -0.79331 D40 1.22033 0.00000 0.00000 -0.00051 -0.00051 1.21982 D41 -1.15124 -0.00001 0.00000 -0.00050 -0.00050 -1.15174 D42 1.01241 -0.00001 0.00000 -0.00066 -0.00066 1.01175 D43 3.02547 -0.00001 0.00000 -0.00059 -0.00059 3.02488 D44 -1.03611 0.00000 0.00000 -0.00027 -0.00027 -1.03638 D45 -2.97913 0.00000 0.00000 -0.00022 -0.00022 -2.97936 D46 1.19559 0.00000 0.00000 -0.00029 -0.00029 1.19530 D47 1.07156 0.00000 0.00000 -0.00019 -0.00019 1.07137 D48 -0.87146 0.00000 0.00000 -0.00014 -0.00014 -0.87160 D49 -2.97992 0.00000 0.00000 -0.00021 -0.00021 -2.98013 D50 3.13096 0.00000 0.00000 -0.00021 -0.00021 3.13076 D51 1.18794 0.00000 0.00000 -0.00016 -0.00016 1.18779 D52 -0.92051 0.00000 0.00000 -0.00023 -0.00023 -0.92074 D53 -0.00048 0.00000 0.00000 0.00061 0.00061 0.00013 D54 2.16503 0.00000 0.00000 0.00062 0.00062 2.16565 D55 -2.08890 0.00000 0.00000 0.00065 0.00065 -2.08826 D56 -2.16622 0.00000 0.00000 0.00075 0.00075 -2.16546 D57 -0.00071 0.00001 0.00000 0.00077 0.00077 0.00006 D58 2.02854 0.00000 0.00000 0.00079 0.00079 2.02933 D59 2.08772 0.00000 0.00000 0.00076 0.00076 2.08848 D60 -2.02996 0.00001 0.00000 0.00078 0.00078 -2.02918 D61 -0.00071 0.00000 0.00000 0.00080 0.00080 0.00009 D62 -1.93898 0.00000 0.00000 -0.00032 -0.00032 -1.93930 D63 0.01005 0.00000 0.00000 -0.00021 -0.00021 0.00984 D64 2.68194 -0.00001 0.00000 -0.00038 -0.00038 2.68156 D65 1.20537 0.00000 0.00000 -0.00023 -0.00023 1.20513 D66 -3.12879 0.00001 0.00000 -0.00013 -0.00013 -3.12892 D67 -0.45690 0.00000 0.00000 -0.00029 -0.00029 -0.45719 D68 -0.01617 0.00000 0.00000 0.00011 0.00011 -0.01607 D69 3.12324 0.00000 0.00000 0.00004 0.00004 3.12328 D70 -0.00001 0.00000 0.00000 0.00027 0.00027 0.00026 D71 1.85304 0.00000 0.00000 0.00023 0.00023 1.85326 D72 -1.79236 0.00000 0.00000 0.00031 0.00031 -1.79205 D73 -1.85320 0.00000 0.00000 0.00027 0.00027 -1.85293 D74 -0.00015 0.00000 0.00000 0.00022 0.00022 0.00007 D75 2.63764 0.00001 0.00000 0.00030 0.00030 2.63794 D76 1.79181 0.00001 0.00000 0.00041 0.00041 1.79222 D77 -2.63833 0.00001 0.00000 0.00037 0.00037 -2.63796 D78 -0.00053 0.00001 0.00000 0.00045 0.00045 -0.00009 D79 1.93957 0.00000 0.00000 -0.00031 -0.00031 1.93927 D80 -1.20508 0.00000 0.00000 -0.00030 -0.00030 -1.20537 D81 -0.00979 0.00000 0.00000 -0.00017 -0.00017 -0.00996 D82 3.12875 0.00001 0.00000 -0.00016 -0.00016 3.12859 D83 -2.68134 -0.00001 0.00000 -0.00022 -0.00022 -2.68156 D84 0.45719 0.00000 0.00000 -0.00021 -0.00021 0.45699 D85 0.01608 0.00000 0.00000 0.00003 0.00003 0.01611 D86 -3.12310 0.00000 0.00000 0.00003 0.00003 -3.12307 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-4.413055D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 1.3008 1.5463 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 1.584 1.502 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1023 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1701 2.3313 1.5589 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3968 1.5416 1.3709 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0995 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 1.4043 1.5457 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0995 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4898 1.4827 1.5583 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1022 1.07 1.07 -DE/DX = 0.0 ! ! R11 R(4,17) 2.1707 2.3121 1.4983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5221 1.5432 1.5509 -DE/DX = 0.0 ! ! R13 R(5,10) 1.124 1.07 1.07 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1262 1.07 1.07 -DE/DX = 0.0 ! ! R15 R(6,12) 1.124 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1262 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 1.5201 1.5354 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 1.4284 1.464 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2205 1.2584 1.2584 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 1.2974 1.51 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 1.07 1.07 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 1.5531 1.5207 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 1.07 1.07 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4097 1.459 1.4551 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2205 1.2584 1.2584 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.695 111.2689 109.5451 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4797 114.2203 112.1034 -DE/DX = 0.0 ! ! A3 A(2,1,16) 92.7524 105.4696 105.0998 -DE/DX = 0.0 ! ! A4 A(6,1,8) 115.8584 107.373 112.2398 -DE/DX = 0.0 ! ! A5 A(6,1,16) 99.7971 108.0603 107.4526 -DE/DX = 0.0 ! ! A6 A(8,1,16) 97.5413 110.3191 110.0569 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1168 107.433 110.7911 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7675 126.2723 124.5594 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3948 126.2904 124.6441 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1185 117.296 110.7669 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.3923 121.3564 124.6548 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.7698 121.3405 124.5735 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.6931 102.999 104.9785 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.4856 109.2569 112.3328 -DE/DX = 0.0 ! ! A15 A(3,4,17) 92.7239 110.5775 108.2579 -DE/DX = 0.0 ! ! A16 A(5,4,9) 115.8565 113.1171 109.5922 -DE/DX = 0.0 ! ! A17 A(5,4,17) 99.792 110.6943 108.3695 -DE/DX = 0.0 ! ! A18 A(9,4,17) 97.5705 109.9995 112.9387 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5192 104.6797 109.4618 -DE/DX = 0.0 ! ! A20 A(4,5,10) 110.251 115.6565 113.7456 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.3066 105.9449 105.1339 -DE/DX = 0.0 ! ! A22 A(6,5,10) 110.0306 109.6544 107.7097 -DE/DX = 0.0 ! ! A23 A(6,5,11) 109.1545 111.9606 111.1985 -DE/DX = 0.0 ! ! A24 A(10,5,11) 106.2831 108.9169 109.63 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5157 111.6478 105.1085 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.2447 104.4071 106.2366 -DE/DX = 0.0 ! ! A27 A(1,6,13) 107.3178 113.209 115.1565 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.0272 110.545 112.8477 -DE/DX = 0.0 ! ! A29 A(5,6,13) 109.1566 107.1124 108.5559 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.2837 109.951 109.0033 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.051 108.6864 112.6588 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.8421 125.7002 123.6545 -DE/DX = 0.0 ! ! A33 A(19,15,23) 116.1067 125.5756 123.6747 -DE/DX = 0.0 ! ! A34 A(1,16,15) 99.6003 107.8923 115.4846 -DE/DX = 0.0 ! ! A35 A(1,16,17) 107.4281 101.4074 110.0416 -DE/DX = 0.0 ! ! A36 A(1,16,20) 89.6134 115.61 104.5692 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9846 106.8583 100.0071 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.411 111.5281 113.23 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9874 112.7544 113.8227 -DE/DX = 0.0 ! ! A40 A(4,17,16) 107.4507 100.9111 106.6842 -DE/DX = 0.0 ! ! A41 A(4,17,18) 99.5835 119.6321 111.1815 -DE/DX = 0.0 ! ! A42 A(4,17,21) 89.6238 106.5215 113.5118 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9886 102.5474 103.9569 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9827 117.1409 111.0288 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.402 110.3231 110.0156 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0488 112.4553 110.8892 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.8551 123.7661 124.5395 -DE/DX = 0.0 ! ! A48 A(19,18,22) 116.0959 123.7759 124.5554 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9183 97.0785 102.6557 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.37 58.1534 75.5354 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -155.3199 -122.565 -105.275 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -168.9601 179.9192 -159.1783 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 1.3499 -0.7992 20.0113 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -68.5462 -58.7771 -39.6419 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) 101.7638 120.5045 139.5476 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -32.8618 -42.2118 -39.9019 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -156.8181 -161.6702 -159.7376 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 87.8383 78.7612 79.5016 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) 169.4271 -167.8778 -165.1095 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) 45.4708 72.6638 75.0548 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) -69.8728 -46.9048 -45.7061 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 66.0302 73.128 73.7625 -DE/DX = 0.0 ! ! D14 D(16,1,6,12) -57.9261 -46.3304 -46.0732 -DE/DX = 0.0 ! ! D15 D(16,1,6,13) -173.2697 -165.8991 -166.8341 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 170.6859 -151.2375 -176.878 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 59.3635 96.6747 70.8635 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) -68.4996 -25.6203 -51.7548 -DE/DX = 0.0 ! ! D19 D(6,1,16,15) 49.9157 89.676 66.5026 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) -61.4068 -22.4118 -45.7559 -DE/DX = 0.0 ! ! D21 D(6,1,16,20) 170.7302 -144.7068 -168.3742 -DE/DX = 0.0 ! ! D22 D(8,1,16,15) -68.0748 -27.4309 -55.9869 -DE/DX = 0.0 ! ! D23 D(8,1,16,17) -179.3972 -139.5186 -168.2454 -DE/DX = 0.0 ! ! D24 D(8,1,16,20) 52.7397 98.1864 69.1363 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0249 -9.5799 -26.7313 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 170.333 171.3765 154.0388 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -170.3726 171.1387 154.08 -DE/DX = 0.0 ! ! D28 D(7,2,3,14) -0.0146 -7.9049 -25.1499 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -34.346 -57.992 -40.2619 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 168.9787 -178.4871 -159.2858 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) 68.547 60.3061 75.319 -DE/DX = 0.0 ! ! D32 D(14,3,4,5) 155.334 121.0517 138.9688 -DE/DX = 0.0 ! ! D33 D(14,3,4,9) -1.3413 0.5566 19.9449 -DE/DX = 0.0 ! ! D34 D(14,3,4,17) -101.7729 -120.6501 -105.4503 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 32.8935 70.2373 72.3637 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 156.8618 -168.9952 -167.1108 -DE/DX = 0.0 ! ! D37 D(3,4,5,11) -87.7984 -48.246 -47.1651 -DE/DX = 0.0 ! ! D38 D(9,4,5,6) -169.3884 -171.9504 -166.7889 -DE/DX = 0.0 ! ! D39 D(9,4,5,10) -45.4201 -51.1829 -46.2635 -DE/DX = 0.0 ! ! D40 D(9,4,5,11) 69.9198 69.5663 73.6822 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) -65.9612 -47.979 -43.14 -DE/DX = 0.0 ! ! D42 D(17,4,5,10) 58.007 72.7885 77.3855 -DE/DX = 0.0 ! ! D43 D(17,4,5,11) 173.3469 -166.4623 -162.6688 -DE/DX = 0.0 ! ! D44 D(3,4,17,16) -59.365 -17.7608 -41.1341 -DE/DX = 0.0 ! ! D45 D(3,4,17,18) -170.6918 -129.1184 -153.8508 -DE/DX = 0.0 ! ! D46 D(3,4,17,21) 68.5024 105.0432 81.476 -DE/DX = 0.0 ! ! D47 D(5,4,17,16) 61.396 95.7332 72.2142 -DE/DX = 0.0 ! ! D48 D(5,4,17,18) -49.9309 -15.6243 -40.5025 -DE/DX = 0.0 ! ! D49 D(5,4,17,21) -170.7366 -141.4628 -165.1758 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 179.391 -138.5265 -166.1713 -DE/DX = 0.0 ! ! D51 D(9,4,17,18) 68.0641 110.1159 81.112 -DE/DX = 0.0 ! ! D52 D(9,4,17,21) -52.7416 -15.7226 -43.5613 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -0.0272 -25.3811 -27.3738 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 124.0472 90.3801 87.9685 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) -119.6854 -149.8407 -151.0903 -DE/DX = 0.0 ! ! D56 D(10,5,6,1) -124.1152 -150.0503 -151.5102 -DE/DX = 0.0 ! ! D57 D(10,5,6,12) -0.0407 -34.2891 -36.1678 -DE/DX = 0.0 ! ! D58 D(10,5,6,13) 116.2267 85.4901 84.7734 -DE/DX = 0.0 ! ! D59 D(11,5,6,1) 119.6175 88.9389 88.3507 -DE/DX = 0.0 ! ! D60 D(11,5,6,12) -116.308 -155.2999 -156.3069 -DE/DX = 0.0 ! ! D61 D(11,5,6,13) -0.0406 -35.5207 -35.3657 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) -111.0953 -70.2019 -91.847 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 0.5758 38.1589 26.1622 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) 153.6637 161.8005 147.6334 -DE/DX = 0.0 ! ! D65 D(23,15,16,1) 69.0624 111.9395 89.3769 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -179.2665 -139.6998 -152.614 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) -26.1785 -16.0581 -31.1427 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -0.9267 -30.596 -10.1646 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) 178.9487 147.266 168.6113 -DE/DX = 0.0 ! ! D70 D(1,16,17,4) -0.0007 -34.7646 -25.6213 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) 106.1711 89.2051 91.9703 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) -102.6945 -149.8689 -149.7746 -DE/DX = 0.0 ! ! D73 D(15,16,17,4) -106.1805 -147.6343 -147.5895 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0087 -23.6646 -29.9979 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) 151.1257 97.2615 88.2572 -DE/DX = 0.0 ! ! D76 D(20,16,17,4) 102.6632 89.4848 91.3644 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) -151.165 -146.5455 -151.0441 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0306 -25.6194 -32.789 -DE/DX = 0.0 ! ! D79 D(4,17,18,19) 111.1292 115.4826 141.7103 -DE/DX = 0.0 ! ! D80 D(4,17,18,22) -69.0458 -65.0993 -36.8945 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -0.5611 5.0142 27.281 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) 179.2639 -175.5678 -151.3238 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) -153.6297 -120.4924 -91.6696 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) 26.1953 58.9256 89.7255 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 0.9213 16.7318 -10.6198 -DE/DX = 0.0 ! ! D86 D(22,18,19,15) -178.9406 -162.6862 167.9848 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310475 -0.836434 0.982742 2 6 0 -3.046025 -0.868356 0.395843 3 6 0 -2.445115 0.347107 0.060474 4 6 0 -3.144324 1.522687 0.331304 5 6 0 -4.629404 1.541500 0.214905 6 6 0 -5.284199 0.217089 0.580997 7 1 0 -2.471987 -1.804825 0.347233 8 1 0 -4.743830 -1.747383 1.426983 9 1 0 -2.643633 2.501585 0.253853 10 1 0 -5.058385 2.369523 0.842425 11 1 0 -4.878505 1.793874 -0.853995 12 1 0 -6.043876 0.375068 1.394226 13 1 0 -5.851844 -0.173242 -0.309887 14 1 0 -1.392346 0.378792 -0.255040 15 6 0 -4.840141 0.364332 3.488559 16 6 0 -3.552030 0.041702 2.816608 17 6 0 -2.945449 1.268791 2.477932 18 6 0 -3.859528 2.348057 2.940805 19 8 0 -4.997563 1.764360 3.533599 20 1 0 -3.030696 -0.892254 3.039492 21 1 0 -1.871744 1.452238 2.392902 22 8 0 -3.831635 3.568083 2.918919 23 8 0 -5.740370 -0.293608 3.984941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 C 2.393934 1.396751 0.000000 4 C 2.711039 2.393932 1.394357 0.000000 5 C 2.519100 2.889158 2.494303 1.489754 0.000000 6 C 1.489781 2.494373 2.889334 2.519127 1.522119 7 H 2.172945 1.099481 2.171121 3.394794 3.983699 8 H 1.102258 2.172206 3.396811 3.801617 3.506990 9 H 3.801581 3.396849 2.172230 1.102240 2.206030 10 H 3.295030 3.838345 3.395703 2.154532 1.124023 11 H 3.258034 3.465191 2.975026 2.117986 1.126185 12 H 2.154469 3.395583 3.838067 3.294577 2.179929 13 H 2.118144 2.975543 3.466083 3.258522 2.170278 14 H 3.394755 2.171101 1.099489 2.172953 3.471497 15 C 2.828693 3.781965 4.181892 3.766410 3.485247 16 C 2.170121 2.635213 2.985768 2.921691 3.190453 17 C 2.920764 2.985399 2.635136 2.170720 2.833967 18 C 3.765415 4.181379 3.781623 2.828825 2.945127 19 O 3.707167 4.537092 4.537201 3.707775 3.346481 20 H 2.423050 2.643801 3.279248 3.630307 4.056762 21 H 3.629598 3.279076 2.643916 2.423759 3.515157 22 O 4.835064 5.163825 4.524139 3.369242 3.472055 23 O 3.369340 4.524539 5.164365 4.836057 4.337630 6 7 8 9 10 6 C 0.000000 7 H 3.471501 0.000000 8 H 2.206092 2.516034 0.000000 9 H 3.506927 4.310842 4.882703 0.000000 10 H 2.179980 4.935571 4.170081 2.488953 0.000000 11 H 2.170263 4.492763 4.214440 2.592844 1.800436 12 H 1.124015 4.313528 2.489175 4.169434 2.292058 13 H 1.126167 3.810158 2.592746 4.214869 2.902250 14 H 3.983922 2.509291 4.310715 2.516137 4.313617 15 C 2.944960 4.492363 2.952746 4.455988 3.327229 16 C 2.833572 3.267104 2.559740 3.666596 3.403712 17 C 3.189701 3.769770 3.665511 2.560743 2.889809 18 C 3.484165 5.089039 4.454915 2.953250 2.416799 19 O 3.345754 5.410226 4.102993 4.103806 2.759047 20 H 3.514700 2.897103 2.503249 4.407692 4.424682 21 H 4.056285 3.892752 4.406751 2.504491 3.660611 22 O 4.336472 6.109858 5.595726 3.106662 2.693193 23 O 3.472138 5.118498 3.106397 5.596776 4.175258 11 12 13 14 15 11 H 0.000000 12 H 2.902688 0.000000 13 H 2.261192 1.800423 0.000000 14 H 3.809792 4.935264 4.493871 0.000000 15 C 4.571963 2.415642 3.967458 5.089405 0.000000 16 C 4.278197 2.888529 3.887199 3.769999 1.488233 17 C 3.887693 3.401971 4.277678 3.267013 2.330079 18 C 3.968116 3.325051 4.570915 4.492040 2.279649 19 O 4.389309 2.757139 4.388221 5.410285 1.409571 20 H 5.078279 3.659543 4.437814 3.892774 2.248279 21 H 4.438431 4.423159 5.078233 2.897190 3.345951 22 O 4.298679 4.173014 5.338909 5.118177 3.406699 23 O 5.340009 2.692777 4.297960 6.110227 1.220529 16 17 18 19 20 16 C 0.000000 17 C 1.410103 0.000000 18 C 2.330076 1.488155 0.000000 19 O 2.360337 2.360337 1.409691 0.000000 20 H 1.092584 2.234442 3.346089 3.342200 0.000000 21 H 2.234390 1.092578 2.248105 3.342058 2.694047 22 O 3.538928 2.503306 1.220542 2.233974 4.533282 23 O 2.503251 3.538891 3.406784 2.233988 2.931651 21 22 23 21 H 0.000000 22 O 2.931666 0.000000 23 O 4.533082 4.437605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369877 -1.355890 0.134379 2 6 0 -2.306382 -0.699378 -0.663277 3 6 0 -2.307007 0.697373 -0.663630 4 6 0 -1.371470 1.355149 0.134074 5 6 0 -0.966414 0.761068 1.438821 6 6 0 -0.965162 -0.761050 1.438917 7 1 0 -2.914747 -1.256122 -1.390454 8 1 0 -1.210534 -2.441661 0.031018 9 1 0 -1.213217 2.441042 0.030508 10 1 0 0.043906 1.146921 1.745086 11 1 0 -1.693983 1.130038 2.215221 12 1 0 0.046023 -1.145135 1.744517 13 1 0 -1.691551 -1.131152 2.215857 14 1 0 -2.915704 1.253169 -1.391267 15 6 0 1.425785 -1.139355 -0.238296 16 6 0 0.292438 -0.705323 -1.099678 17 6 0 0.291750 0.704780 -1.099923 18 6 0 1.424458 1.140294 -0.238585 19 8 0 2.077280 0.000840 0.273954 20 1 0 -0.065665 -1.347649 -1.907711 21 1 0 -0.066568 1.346398 -1.908416 22 8 0 1.884807 2.219516 0.097691 23 8 0 1.887078 -2.218088 0.098207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200868 0.8808484 0.6753962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080786 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148958 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080674 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151526 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151492 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859928 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861895 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892487 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897117 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677299 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205248 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677288 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264539 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829371 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829379 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263247 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263264 Mulliken charges: 1 1 C -0.080786 2 C -0.148958 3 C -0.148973 4 C -0.080674 5 C -0.151526 6 C -0.151492 7 H 0.140072 8 H 0.138105 9 H 0.138121 10 H 0.107513 11 H 0.102883 12 H 0.107482 13 H 0.102899 14 H 0.140077 15 C 0.322701 16 C -0.205108 17 C -0.205248 18 C 0.322712 19 O -0.264539 20 H 0.170629 21 H 0.170621 22 O -0.263247 23 O -0.263264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057319 2 C -0.008886 3 C -0.008896 4 C 0.057448 5 C 0.058870 6 C 0.058889 15 C 0.322701 16 C -0.034479 17 C -0.034627 18 C 0.322712 19 O -0.264539 22 O -0.263247 23 O -0.263264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2718 Y= -0.0018 Z= -1.7787 Tot= 5.5638 N-N= 4.705587141641D+02 E-N=-8.432690051560D+02 KE=-4.715043166268D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C10H10O3|PEW11|20-Mar-2014 |0||# opt=qst2 freq am1 geom=connectivity||Title Card Required||0,1|C, -4.3104752811,-0.8364344048,0.9827423153|C,-3.0460251463,-0.8683555172 ,0.3958430586|C,-2.4451147908,0.3471067106,0.060473932|C,-3.1443238333 ,1.5226869855,0.3313041913|C,-4.6294044243,1.5415001874,0.2149052122|C ,-5.2841993437,0.2170886785,0.5809968092|H,-2.4719871686,-1.80482537,0 .3472327016|H,-4.7438295361,-1.7473830123,1.4269831969|H,-2.6436328015 ,2.5015852955,0.2538527227|H,-5.0583853511,2.3695233577,0.8424249995|H ,-4.8785054137,1.793874108,-0.8539951474|H,-6.0438760734,0.3750683306, 1.3942264118|H,-5.8518440575,-0.1732418246,-0.3098867259|H,-1.39234559 01,0.3787915295,-0.2550402949|C,-4.8401407197,0.3643315382,3.488559496 5|C,-3.5520299744,0.041701904,2.816607905|C,-2.94544925,1.2687912621,2 .4779324833|C,-3.859528482,2.348056684,2.9408051706|O,-4.9975628663,1. 7643597784,3.5335992455|H,-3.03069627,-0.8922535328,3.0394919402|H,-1. 871744025,1.4522382906,2.3929021084|O,-3.8316350229,3.568083455,2.9189 189745|O,-5.740369578,-0.2936084739,3.9849410531||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0504198|RMSD=7.729e-009|RMSF=1.463e-005|Dipole=1. 2804313,-1.0313247,-1.4451464|PG=C01 [X(C10H10O3)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 21:53:59 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.3104752811,-0.8364344048,0.9827423153 C,0,-3.0460251463,-0.8683555172,0.3958430586 C,0,-2.4451147908,0.3471067106,0.060473932 C,0,-3.1443238333,1.5226869855,0.3313041913 C,0,-4.6294044243,1.5415001874,0.2149052122 C,0,-5.2841993437,0.2170886785,0.5809968092 H,0,-2.4719871686,-1.80482537,0.3472327016 H,0,-4.7438295361,-1.7473830123,1.4269831969 H,0,-2.6436328015,2.5015852955,0.2538527227 H,0,-5.0583853511,2.3695233577,0.8424249995 H,0,-4.8785054137,1.793874108,-0.8539951474 H,0,-6.0438760734,0.3750683306,1.3942264118 H,0,-5.8518440575,-0.1732418246,-0.3098867259 H,0,-1.3923455901,0.3787915295,-0.2550402949 C,0,-4.8401407197,0.3643315382,3.4885594965 C,0,-3.5520299744,0.041701904,2.816607905 C,0,-2.94544925,1.2687912621,2.4779324833 C,0,-3.859528482,2.348056684,2.9408051706 O,0,-4.9975628663,1.7643597784,3.5335992455 H,0,-3.03069627,-0.8922535328,3.0394919402 H,0,-1.871744025,1.4522382906,2.3929021084 O,0,-3.8316350229,3.568083455,2.9189189745 O,0,-5.740369578,-0.2936084739,3.9849410531 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1023 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1701 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3968 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.1707 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5221 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.124 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.124 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.695 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4797 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 92.7524 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 115.8584 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 99.7971 calculate D2E/DX2 analytically ! ! A6 A(8,1,16) 97.5413 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1168 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7675 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.3948 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.1185 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.3923 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 120.7698 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.6931 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 120.4856 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 92.7239 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 115.8565 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 99.792 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 97.5705 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5192 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 110.251 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 107.3066 calculate D2E/DX2 analytically ! ! A22 A(6,5,10) 110.0306 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 109.1545 calculate D2E/DX2 analytically ! ! A24 A(10,5,11) 106.2831 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5157 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.2447 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 107.3178 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.0272 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 109.1566 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 106.2837 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.051 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 134.8421 calculate D2E/DX2 analytically ! ! A33 A(19,15,23) 116.1067 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 99.6003 calculate D2E/DX2 analytically ! ! A35 A(1,16,17) 107.4281 calculate D2E/DX2 analytically ! ! A36 A(1,16,20) 89.6134 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9846 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.411 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.9874 calculate D2E/DX2 analytically ! ! A40 A(4,17,16) 107.4507 calculate D2E/DX2 analytically ! ! A41 A(4,17,18) 99.5835 calculate D2E/DX2 analytically ! ! A42 A(4,17,21) 89.6238 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9886 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.9827 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.402 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0488 calculate D2E/DX2 analytically ! ! A47 A(17,18,22) 134.8551 calculate D2E/DX2 analytically ! ! A48 A(19,18,22) 116.0959 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.37 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -155.3199 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -168.9601 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 1.3499 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -68.5462 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) 101.7638 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -32.8618 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -156.8181 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 87.8383 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) 169.4271 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,12) 45.4708 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,13) -69.8728 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) 66.0302 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,12) -57.9261 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,13) -173.2697 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) 170.6859 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 59.3635 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,20) -68.4996 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,15) 49.9157 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,17) -61.4068 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,20) 170.7302 calculate D2E/DX2 analytically ! ! D22 D(8,1,16,15) -68.0748 calculate D2E/DX2 analytically ! ! D23 D(8,1,16,17) -179.3972 calculate D2E/DX2 analytically ! ! D24 D(8,1,16,20) 52.7397 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0249 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) 170.333 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) -170.3726 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,14) -0.0146 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -34.346 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) 168.9787 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) 68.547 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,5) 155.334 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,9) -1.3413 calculate D2E/DX2 analytically ! ! D34 D(14,3,4,17) -101.7729 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 32.8935 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,10) 156.8618 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,11) -87.7984 calculate D2E/DX2 analytically ! ! D38 D(9,4,5,6) -169.3884 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,10) -45.4201 calculate D2E/DX2 analytically ! ! D40 D(9,4,5,11) 69.9198 calculate D2E/DX2 analytically ! ! D41 D(17,4,5,6) -65.9612 calculate D2E/DX2 analytically ! ! D42 D(17,4,5,10) 58.007 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,11) 173.3469 calculate D2E/DX2 analytically ! ! D44 D(3,4,17,16) -59.365 calculate D2E/DX2 analytically ! ! D45 D(3,4,17,18) -170.6918 calculate D2E/DX2 analytically ! ! D46 D(3,4,17,21) 68.5024 calculate D2E/DX2 analytically ! ! D47 D(5,4,17,16) 61.396 calculate D2E/DX2 analytically ! ! D48 D(5,4,17,18) -49.9309 calculate D2E/DX2 analytically ! ! D49 D(5,4,17,21) -170.7366 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) 179.391 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,18) 68.0641 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,21) -52.7416 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -0.0272 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 124.0472 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) -119.6854 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,1) -124.1152 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,12) -0.0407 calculate D2E/DX2 analytically ! ! D58 D(10,5,6,13) 116.2267 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,1) 119.6175 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,12) -116.308 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,13) -0.0406 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,1) -111.0953 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) 0.5758 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) 153.6637 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,1) 69.0624 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -179.2665 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,20) -26.1785 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) -0.9267 calculate D2E/DX2 analytically ! ! D69 D(23,15,19,18) 178.9487 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,4) -0.0007 calculate D2E/DX2 analytically ! ! D71 D(1,16,17,18) 106.1711 calculate D2E/DX2 analytically ! ! D72 D(1,16,17,21) -102.6945 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,4) -106.1805 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.0087 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) 151.1257 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,4) 102.6632 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) -151.165 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) -0.0306 calculate D2E/DX2 analytically ! ! D79 D(4,17,18,19) 111.1292 calculate D2E/DX2 analytically ! ! D80 D(4,17,18,22) -69.0458 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) -0.5611 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) 179.2639 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) -153.6297 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,22) 26.1953 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) 0.9213 calculate D2E/DX2 analytically ! ! D86 D(22,18,19,15) -178.9406 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.310475 -0.836434 0.982742 2 6 0 -3.046025 -0.868356 0.395843 3 6 0 -2.445115 0.347107 0.060474 4 6 0 -3.144324 1.522687 0.331304 5 6 0 -4.629404 1.541500 0.214905 6 6 0 -5.284199 0.217089 0.580997 7 1 0 -2.471987 -1.804825 0.347233 8 1 0 -4.743830 -1.747383 1.426983 9 1 0 -2.643633 2.501585 0.253853 10 1 0 -5.058385 2.369523 0.842425 11 1 0 -4.878505 1.793874 -0.853995 12 1 0 -6.043876 0.375068 1.394226 13 1 0 -5.851844 -0.173242 -0.309887 14 1 0 -1.392346 0.378792 -0.255040 15 6 0 -4.840141 0.364332 3.488559 16 6 0 -3.552030 0.041702 2.816608 17 6 0 -2.945449 1.268791 2.477932 18 6 0 -3.859528 2.348057 2.940805 19 8 0 -4.997563 1.764360 3.533599 20 1 0 -3.030696 -0.892254 3.039492 21 1 0 -1.871744 1.452238 2.392902 22 8 0 -3.831635 3.568083 2.918919 23 8 0 -5.740370 -0.293608 3.984941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 C 2.393934 1.396751 0.000000 4 C 2.711039 2.393932 1.394357 0.000000 5 C 2.519100 2.889158 2.494303 1.489754 0.000000 6 C 1.489781 2.494373 2.889334 2.519127 1.522119 7 H 2.172945 1.099481 2.171121 3.394794 3.983699 8 H 1.102258 2.172206 3.396811 3.801617 3.506990 9 H 3.801581 3.396849 2.172230 1.102240 2.206030 10 H 3.295030 3.838345 3.395703 2.154532 1.124023 11 H 3.258034 3.465191 2.975026 2.117986 1.126185 12 H 2.154469 3.395583 3.838067 3.294577 2.179929 13 H 2.118144 2.975543 3.466083 3.258522 2.170278 14 H 3.394755 2.171101 1.099489 2.172953 3.471497 15 C 2.828693 3.781965 4.181892 3.766410 3.485247 16 C 2.170121 2.635213 2.985768 2.921691 3.190453 17 C 2.920764 2.985399 2.635136 2.170720 2.833967 18 C 3.765415 4.181379 3.781623 2.828825 2.945127 19 O 3.707167 4.537092 4.537201 3.707775 3.346481 20 H 2.423050 2.643801 3.279248 3.630307 4.056762 21 H 3.629598 3.279076 2.643916 2.423759 3.515157 22 O 4.835064 5.163825 4.524139 3.369242 3.472055 23 O 3.369340 4.524539 5.164365 4.836057 4.337630 6 7 8 9 10 6 C 0.000000 7 H 3.471501 0.000000 8 H 2.206092 2.516034 0.000000 9 H 3.506927 4.310842 4.882703 0.000000 10 H 2.179980 4.935571 4.170081 2.488953 0.000000 11 H 2.170263 4.492763 4.214440 2.592844 1.800436 12 H 1.124015 4.313528 2.489175 4.169434 2.292058 13 H 1.126167 3.810158 2.592746 4.214869 2.902250 14 H 3.983922 2.509291 4.310715 2.516137 4.313617 15 C 2.944960 4.492363 2.952746 4.455988 3.327229 16 C 2.833572 3.267104 2.559740 3.666596 3.403712 17 C 3.189701 3.769770 3.665511 2.560743 2.889809 18 C 3.484165 5.089039 4.454915 2.953250 2.416799 19 O 3.345754 5.410226 4.102993 4.103806 2.759047 20 H 3.514700 2.897103 2.503249 4.407692 4.424682 21 H 4.056285 3.892752 4.406751 2.504491 3.660611 22 O 4.336472 6.109858 5.595726 3.106662 2.693193 23 O 3.472138 5.118498 3.106397 5.596776 4.175258 11 12 13 14 15 11 H 0.000000 12 H 2.902688 0.000000 13 H 2.261192 1.800423 0.000000 14 H 3.809792 4.935264 4.493871 0.000000 15 C 4.571963 2.415642 3.967458 5.089405 0.000000 16 C 4.278197 2.888529 3.887199 3.769999 1.488233 17 C 3.887693 3.401971 4.277678 3.267013 2.330079 18 C 3.968116 3.325051 4.570915 4.492040 2.279649 19 O 4.389309 2.757139 4.388221 5.410285 1.409571 20 H 5.078279 3.659543 4.437814 3.892774 2.248279 21 H 4.438431 4.423159 5.078233 2.897190 3.345951 22 O 4.298679 4.173014 5.338909 5.118177 3.406699 23 O 5.340009 2.692777 4.297960 6.110227 1.220529 16 17 18 19 20 16 C 0.000000 17 C 1.410103 0.000000 18 C 2.330076 1.488155 0.000000 19 O 2.360337 2.360337 1.409691 0.000000 20 H 1.092584 2.234442 3.346089 3.342200 0.000000 21 H 2.234390 1.092578 2.248105 3.342058 2.694047 22 O 3.538928 2.503306 1.220542 2.233974 4.533282 23 O 2.503251 3.538891 3.406784 2.233988 2.931651 21 22 23 21 H 0.000000 22 O 2.931666 0.000000 23 O 4.533082 4.437605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369877 -1.355890 0.134379 2 6 0 -2.306382 -0.699378 -0.663277 3 6 0 -2.307007 0.697373 -0.663630 4 6 0 -1.371470 1.355149 0.134074 5 6 0 -0.966414 0.761068 1.438821 6 6 0 -0.965162 -0.761050 1.438917 7 1 0 -2.914747 -1.256122 -1.390454 8 1 0 -1.210534 -2.441661 0.031018 9 1 0 -1.213217 2.441042 0.030508 10 1 0 0.043906 1.146921 1.745086 11 1 0 -1.693983 1.130038 2.215221 12 1 0 0.046023 -1.145135 1.744517 13 1 0 -1.691551 -1.131152 2.215857 14 1 0 -2.915704 1.253169 -1.391267 15 6 0 1.425785 -1.139355 -0.238296 16 6 0 0.292438 -0.705323 -1.099678 17 6 0 0.291750 0.704780 -1.099923 18 6 0 1.424458 1.140294 -0.238585 19 8 0 2.077280 0.000840 0.273954 20 1 0 -0.065665 -1.347649 -1.907711 21 1 0 -0.066568 1.346398 -1.908416 22 8 0 1.884807 2.219516 0.097691 23 8 0 1.887078 -2.218088 0.098207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200868 0.8808484 0.6753962 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5587141641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\Exo\exo_product_TS_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197812673E-01 A.U. after 2 cycles NFock= 1 Conv=0.92D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.54D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.57D-09 Max=1.36D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18172 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080786 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148958 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080674 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151526 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151492 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859928 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861895 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892487 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897117 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859923 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677299 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205108 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205248 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677288 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264539 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829371 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829379 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263247 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263264 Mulliken charges: 1 1 C -0.080786 2 C -0.148958 3 C -0.148973 4 C -0.080674 5 C -0.151526 6 C -0.151492 7 H 0.140072 8 H 0.138105 9 H 0.138121 10 H 0.107513 11 H 0.102883 12 H 0.107482 13 H 0.102899 14 H 0.140077 15 C 0.322701 16 C -0.205108 17 C -0.205248 18 C 0.322712 19 O -0.264539 20 H 0.170629 21 H 0.170621 22 O -0.263247 23 O -0.263264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057319 2 C -0.008886 3 C -0.008896 4 C 0.057448 5 C 0.058870 6 C 0.058889 15 C 0.322701 16 C -0.034479 17 C -0.034627 18 C 0.322712 19 O -0.264539 22 O -0.263247 23 O -0.263264 APT charges: 1 1 C -0.119804 2 C -0.156897 3 C -0.157218 4 C -0.119237 5 C -0.063215 6 C -0.063084 7 H 0.140658 8 H 0.098383 9 H 0.098355 10 H 0.057133 11 H 0.058122 12 H 0.057092 13 H 0.058134 14 H 0.140649 15 C 1.154956 16 C -0.135850 17 C -0.136241 18 C 1.155074 19 O -0.819618 20 H 0.094461 21 H 0.094440 22 O -0.718139 23 O -0.718175 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021421 2 C -0.016240 3 C -0.016569 4 C -0.020882 5 C 0.052040 6 C 0.052142 15 C 1.154956 16 C -0.041388 17 C -0.041801 18 C 1.155074 19 O -0.819618 22 O -0.718139 23 O -0.718175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2718 Y= -0.0018 Z= -1.7787 Tot= 5.5638 N-N= 4.705587141641D+02 E-N=-8.432690051505D+02 KE=-4.715043166348D+01 Exact polarizability: 112.811 -0.011 122.740 7.071 0.003 70.261 Approx polarizability: 87.613 -0.016 117.871 8.109 0.002 51.672 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1619 -1.5785 -0.5657 -0.0047 0.6637 0.8573 Low frequencies --- 2.7481 60.8931 123.8657 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3363944 16.5248103 8.9833837 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1619 60.8930 123.8657 Red. masses -- 7.0428 4.4900 7.1639 Frc consts -- 2.7370 0.0098 0.0648 IR Inten -- 96.9414 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 2 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 5 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 6 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 7 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 10 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 11 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 12 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 15 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 16 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 17 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 21 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2133 167.5001 218.9497 Red. masses -- 8.3658 14.4010 4.4387 Frc consts -- 0.0955 0.2381 0.1254 IR Inten -- 4.1502 0.3668 0.2175 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 2 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 4 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 5 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 6 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.09 7 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 9 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 10 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 11 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 12 1 0.24 -0.01 -0.05 0.10 0.00 0.01 0.22 0.20 -0.16 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 14 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 21 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7399 257.8928 359.4483 Red. masses -- 3.8325 1.9100 3.0032 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3471 0.1317 2.8068 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 2 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 3 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 4 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 5 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 6 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 7 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 8 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 9 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 10 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.40 0.21 0.14 -0.33 0.01 -0.12 12 1 -0.15 0.01 0.26 -0.27 -0.11 0.29 -0.20 0.00 0.24 13 1 -0.23 -0.01 0.06 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 15 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.05 16 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.14 18 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 21 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 22 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 23 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6205 446.6142 500.8079 Red. masses -- 11.0344 7.0446 2.1239 Frc consts -- 0.9920 0.8279 0.3139 IR Inten -- 19.5860 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 2 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 3 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 4 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 5 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 6 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 7 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 8 1 0.12 0.03 -0.10 0.01 -0.01 -0.05 0.10 0.03 -0.08 9 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 10 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 11 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 12 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 13 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 14 1 -0.15 0.00 0.14 0.14 -0.04 -0.18 0.42 -0.06 -0.40 15 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 16 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 17 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 18 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 19 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 20 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 21 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 22 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 23 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9090 581.9224 601.5030 Red. masses -- 6.2304 5.5740 5.5632 Frc consts -- 1.1303 1.1121 1.1859 IR Inten -- 17.4532 0.4699 1.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 2 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 3 6 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 4 6 0.01 0.00 0.03 0.10 -0.07 0.12 -0.03 -0.31 0.04 5 6 0.02 0.05 0.05 0.05 0.21 0.21 0.05 -0.03 0.18 6 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 7 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 8 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 9 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 10 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 11 1 0.05 0.05 0.07 -0.01 0.14 0.19 0.22 0.13 0.24 12 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 13 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 0.22 -0.13 0.24 14 1 0.15 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 15 6 0.23 0.13 0.06 -0.07 -0.01 0.03 0.09 0.00 -0.09 16 6 0.19 -0.14 0.01 -0.05 0.01 0.02 0.04 -0.01 -0.04 17 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 0.04 0.01 -0.04 18 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 19 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 20 1 0.35 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 21 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 22 8 0.18 -0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 23 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2393 698.0893 734.5453 Red. masses -- 6.7829 12.1759 6.0664 Frc consts -- 1.8168 3.4960 1.9285 IR Inten -- 9.2683 0.8734 4.8210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 2 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 3 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 4 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 5 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 6 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 7 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 8 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 9 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 10 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 11 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 12 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 13 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 14 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 15 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 16 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 17 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 18 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 20 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.41 0.22 -0.16 21 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 22 8 0.05 -0.05 -0.08 0.13 0.38 0.07 -0.09 -0.11 0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5578 802.3267 819.7876 Red. masses -- 5.8257 1.1455 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5716 72.1000 0.3768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 2 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 4 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 5 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 6 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 7 1 0.00 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 8 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 9 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 10 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 11 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 12 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 14 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.04 15 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 18 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.23 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 21 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5783 891.9322 971.0829 Red. masses -- 1.5091 1.1532 1.4854 Frc consts -- 0.6848 0.5405 0.8253 IR Inten -- 1.2858 13.6326 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 2 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 0.03 0.09 3 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 4 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 5 6 -0.03 0.02 0.06 0.02 0.01 0.00 -0.02 0.02 0.07 6 6 0.03 0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 7 1 -0.05 0.01 0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 8 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 9 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 -0.17 -0.01 0.15 10 1 0.03 0.03 -0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 11 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 12 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 13 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 14 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 17 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 0.07 -0.01 0.38 0.09 -0.28 -0.41 -0.16 0.32 21 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7545 984.8439 996.8588 Red. masses -- 1.3222 1.4602 2.0538 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0544 2.7289 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 2 6 0.02 -0.01 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 3 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 4 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 5 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 6 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 7 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 8 1 0.37 0.06 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.29 9 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 10 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 11 1 -0.03 -0.15 0.06 -0.03 0.00 -0.04 0.08 -0.14 0.13 12 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 13 1 -0.03 0.15 0.07 0.03 -0.01 0.04 -0.08 -0.14 -0.13 14 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.01 -0.11 0.11 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 21 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1548 1063.8076 1068.9961 Red. masses -- 1.6383 2.0734 2.1181 Frc consts -- 1.0829 1.3825 1.4261 IR Inten -- 0.0556 1.9143 19.0442 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 2 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 3 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 5 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 6 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 7 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 8 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 9 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 10 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 11 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.04 0.02 12 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 13 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 15 6 0.00 0.00 0.03 0.00 -0.01 0.01 0.03 -0.03 0.05 16 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 17 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 18 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 1 -0.22 0.03 0.04 -0.12 -0.18 0.15 -0.46 0.38 -0.23 21 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9758 1099.5840 1101.8458 Red. masses -- 1.1737 5.1341 1.6995 Frc consts -- 0.8306 3.6574 1.2157 IR Inten -- 3.2073 2.8655 9.3782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 2 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 4 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 5 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 6 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 7 1 0.01 0.00 -0.01 0.02 0.02 -0.01 0.15 -0.36 0.20 8 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 9 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 10 1 0.02 -0.03 0.03 0.01 -0.01 0.01 0.07 -0.26 0.12 11 1 0.00 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 12 1 0.02 0.03 0.03 0.01 0.00 0.00 -0.07 -0.26 -0.12 13 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 14 1 0.01 -0.01 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 15 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 16 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 17 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 18 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 19 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 20 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 21 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 -0.11 0.09 0.14 22 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 23 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6073 1167.4999 1182.3564 Red. masses -- 1.1603 1.1564 1.2250 Frc consts -- 0.9208 0.9287 1.0090 IR Inten -- 1.3478 3.2322 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 2 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 3 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 4 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 5 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 6 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 7 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 8 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 9 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.06 0.38 10 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 11 1 -0.09 0.38 -0.29 -0.02 0.51 -0.17 0.05 -0.10 0.12 12 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 13 1 -0.09 -0.39 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 14 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 21 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6986 1203.0884 1208.2662 Red. masses -- 1.4774 1.5011 2.0274 Frc consts -- 1.2508 1.2801 1.7438 IR Inten -- 92.0295 0.8583 162.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 2 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 3 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 4 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 5 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 6 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 7 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 8 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 9 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.21 -0.25 -0.02 -0.42 10 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 11 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 12 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 13 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 14 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.25 0.09 15 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 16 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 17 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 18 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 19 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 21 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7387 1303.9873 1335.8901 Red. masses -- 1.1073 2.6346 1.3208 Frc consts -- 1.0076 2.6395 1.3887 IR Inten -- 3.2038 0.0542 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 2 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 3 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 4 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 5 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 6 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 7 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 8 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 9 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 10 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 11 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 12 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 13 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 14 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 15 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 17 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5436 1401.5617 1409.3530 Red. masses -- 8.1505 1.1167 3.5032 Frc consts -- 9.2988 1.2924 4.0997 IR Inten -- 220.4237 5.3845 1.5258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 2 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 4 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 5 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 6 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 7 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 8 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 9 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 10 1 -0.06 0.04 0.13 -0.23 0.24 0.40 0.05 -0.27 0.27 11 1 0.10 0.08 0.05 0.35 0.26 0.19 0.07 -0.19 0.18 12 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 13 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 14 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 15 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 21 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2110 1442.3942 1470.7451 Red. masses -- 1.1209 2.2875 6.0525 Frc consts -- 1.3227 2.8040 7.7137 IR Inten -- 3.2467 2.8740 95.6770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.07 0.08 -0.02 0.06 -0.18 2 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 3 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 4 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 5 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.01 0.06 6 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 7 1 0.01 0.00 0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 8 1 0.00 0.01 -0.01 -0.05 0.07 -0.03 -0.13 0.01 0.11 9 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 10 1 -0.23 0.23 0.40 0.01 0.33 -0.32 0.02 -0.11 0.08 11 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 12 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 0.02 0.11 0.08 13 1 0.35 -0.25 0.19 0.15 0.28 0.23 0.04 0.19 0.17 14 1 0.01 0.00 0.01 0.11 0.23 0.07 -0.01 0.06 0.06 15 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 21 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.1365 1665.7262 1691.7754 Red. masses -- 4.5785 9.5866 8.3907 Frc consts -- 6.4320 15.6719 14.1493 IR Inten -- 1.9026 14.3391 17.1318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 2 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 3 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 4 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 5 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 6 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 7 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 8 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 9 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 10 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 11 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 12 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 13 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 14 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 17 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 21 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6380 2176.0191 2980.6832 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1404 35.9076 5.6896 IR Inten -- 632.3708 202.3110 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 12 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 13 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 0.13 0.31 0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3534 3071.9134 3073.1544 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8136 5.8261 5.8519 IR Inten -- 17.0923 11.7011 4.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 6 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.38 -0.16 -0.13 0.52 0.19 0.14 -0.48 -0.17 -0.13 11 1 -0.34 0.19 0.39 -0.31 0.14 0.30 0.30 -0.13 -0.30 12 1 -0.38 0.16 -0.14 0.49 -0.17 0.13 0.51 -0.18 0.14 13 1 -0.34 -0.19 0.39 -0.29 -0.13 0.29 -0.32 -0.14 0.32 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2034 3166.3766 3186.6772 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.5900 4.7901 32.5141 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.04 4 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.06 -0.08 0.08 0.07 0.09 0.39 0.35 0.46 8 1 -0.11 0.72 0.07 0.10 -0.64 -0.06 -0.02 0.11 0.01 9 1 0.10 0.65 -0.06 0.11 0.71 -0.07 0.02 0.11 -0.01 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.05 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8781 3224.4851 3230.5804 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5412 6.6196 6.6846 IR Inten -- 59.2505 46.3394 82.8226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.39 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 8 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 9 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.52 21 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.24 -0.42 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.190792048.866902672.12216 X 1.00000 -0.00002 0.00255 Y 0.00002 1.00000 0.00002 Z -0.00255 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88085 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.6 (Joules/Mol) 116.27763 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.61 178.21 200.30 240.99 315.02 (Kelvin) 337.74 371.05 517.17 562.02 642.58 720.55 798.39 837.26 865.43 970.08 1004.39 1056.85 1110.10 1154.37 1179.49 1262.64 1283.29 1397.17 1405.33 1416.97 1434.26 1523.89 1530.58 1538.05 1576.86 1582.05 1585.31 1669.85 1679.77 1701.15 1724.66 1730.97 1738.42 1788.02 1876.14 1922.05 2002.12 2016.53 2027.74 2036.17 2075.28 2116.07 2221.67 2396.61 2434.08 3019.47 3130.80 4288.53 4321.15 4419.79 4421.58 4554.02 4555.70 4584.91 4599.59 4639.31 4648.08 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.394 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165054D-68 -68.782375 -158.377271 Total V=0 0.281588D+17 16.449615 37.876638 Vib (Bot) 0.173487D-82 -82.760734 -190.563633 Vib (Bot) 1 0.339088D+01 0.530313 1.221090 Vib (Bot) 2 0.164833D+01 0.217044 0.499763 Vib (Bot) 3 0.146091D+01 0.164625 0.379063 Vib (Bot) 4 0.120411D+01 0.080668 0.185744 Vib (Bot) 5 0.903818D+00 -0.043919 -0.101127 Vib (Bot) 6 0.837295D+00 -0.077122 -0.177579 Vib (Bot) 7 0.753927D+00 -0.122671 -0.282460 Vib (Bot) 8 0.510109D+00 -0.292337 -0.673130 Vib (Bot) 9 0.459401D+00 -0.337808 -0.777832 Vib (Bot) 10 0.385025D+00 -0.414511 -0.954447 Vib (Bot) 11 0.327941D+00 -0.484205 -1.114923 Vib (Bot) 12 0.281473D+00 -0.550563 -1.267717 Vib (Bot) 13 0.261356D+00 -0.582768 -1.341873 Vib (Bot) 14 0.247861D+00 -0.605792 -1.394889 Vib (V=0) 0.295975D+03 2.471256 5.690276 Vib (V=0) 1 0.392755D+01 0.594122 1.368015 Vib (V=0) 2 0.222250D+01 0.346841 0.798631 Vib (V=0) 3 0.204411D+01 0.310504 0.714962 Vib (V=0) 4 0.180380D+01 0.256188 0.589895 Vib (V=0) 5 0.153290D+01 0.185514 0.427163 Vib (V=0) 6 0.147522D+01 0.168858 0.388810 Vib (V=0) 7 0.140466D+01 0.147571 0.339794 Vib (V=0) 8 0.121429D+01 0.084323 0.194160 Vib (V=0) 9 0.117901D+01 0.071516 0.164672 Vib (V=0) 10 0.113107D+01 0.053488 0.123161 Vib (V=0) 11 0.109795D+01 0.040583 0.093445 Vib (V=0) 12 0.107378D+01 0.030917 0.071188 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024512 0.056440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101869D+07 6.008044 13.834031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024968 -0.000007604 -0.000017049 2 6 -0.000007330 -0.000008848 0.000014476 3 6 0.000004018 0.000010022 -0.000016858 4 6 -0.000008494 -0.000018822 0.000023356 5 6 -0.000016766 -0.000013106 -0.000015686 6 6 0.000018079 0.000016697 -0.000004112 7 1 0.000004323 -0.000003412 0.000006145 8 1 -0.000006393 0.000001164 -0.000011969 9 1 0.000006310 -0.000000838 0.000014852 10 1 0.000008274 -0.000014359 0.000008979 11 1 -0.000006764 -0.000001288 0.000005828 12 1 -0.000003909 0.000004767 -0.000004863 13 1 0.000005970 0.000001730 0.000000675 14 1 0.000000444 0.000003819 0.000000615 15 6 0.000029117 -0.000027757 -0.000036306 16 6 0.000007713 0.000012756 -0.000014647 17 6 0.000023258 0.000016338 0.000013295 18 6 -0.000030638 0.000011200 0.000026382 19 8 0.000005267 0.000037803 -0.000001551 20 1 0.000008251 0.000012340 0.000017026 21 1 -0.000000048 -0.000007994 -0.000019878 22 8 -0.000001922 -0.000025459 -0.000005168 23 8 -0.000013793 0.000000851 0.000016459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037803 RMS 0.000014627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028782 RMS 0.000007171 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06891 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06274 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11085 0.11591 0.12008 Eigenvalues --- 0.13307 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30813 0.31427 0.31612 0.32105 0.33623 Eigenvalues --- 0.34301 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37293 0.38076 0.38878 0.39478 0.40227 Eigenvalues --- 0.40624 0.43480 0.50260 0.53257 0.60944 Eigenvalues --- 0.67506 1.17543 1.18483 Eigenvectors required to have negative eigenvalues: R4 R11 R20 D77 D75 1 0.56842 0.56826 -0.14906 -0.13630 0.13626 R1 R7 R5 D1 D29 1 -0.13100 -0.13095 0.12989 -0.11396 0.11396 Angle between quadratic step and forces= 62.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030826 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R2 2.81528 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R3 2.08297 0.00000 0.00000 -0.00002 -0.00002 2.08295 R4 4.10093 0.00003 0.00000 0.00052 0.00052 4.10145 R5 2.63948 0.00001 0.00000 0.00002 0.00002 2.63950 R6 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R7 2.63495 0.00000 0.00000 0.00004 0.00004 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R10 2.08293 0.00000 0.00000 0.00002 0.00002 2.08295 R11 4.10207 -0.00002 0.00000 -0.00061 -0.00061 4.10145 R12 2.87639 -0.00003 0.00000 -0.00007 -0.00007 2.87632 R13 2.12410 -0.00001 0.00000 -0.00001 -0.00001 2.12409 R14 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 R15 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81235 -0.00001 0.00000 -0.00008 -0.00008 2.81227 R18 2.66370 0.00002 0.00000 0.00012 0.00012 2.66382 R19 2.30647 0.00002 0.00000 0.00001 0.00001 2.30648 R20 2.66471 -0.00001 0.00000 0.00002 0.00002 2.66472 R21 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R22 2.81221 0.00002 0.00000 0.00007 0.00007 2.81227 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.66393 -0.00003 0.00000 -0.00011 -0.00011 2.66382 R25 2.30649 -0.00003 0.00000 -0.00001 -0.00001 2.30648 A1 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A2 2.10277 0.00000 0.00000 0.00005 0.00005 2.10281 A3 1.61884 -0.00001 0.00000 -0.00031 -0.00031 1.61852 A4 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A5 1.74179 0.00000 0.00000 0.00005 0.00005 1.74184 A6 1.70242 0.00001 0.00000 0.00022 0.00022 1.70263 A7 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A8 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A9 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A10 2.06156 -0.00001 0.00000 -0.00004 -0.00004 2.06152 A11 2.10124 0.00001 0.00000 0.00004 0.00004 2.10129 A12 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A13 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A14 2.10287 0.00000 0.00000 -0.00006 -0.00006 2.10281 A15 1.61834 0.00001 0.00000 0.00019 0.00019 1.61852 A16 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A17 1.74170 0.00001 0.00000 0.00014 0.00014 1.74184 A18 1.70293 -0.00001 0.00000 -0.00029 -0.00029 1.70263 A19 1.98128 0.00001 0.00000 -0.00003 -0.00003 1.98125 A20 1.92424 0.00000 0.00000 -0.00009 -0.00009 1.92416 A21 1.87285 0.00000 0.00000 0.00014 0.00014 1.87300 A22 1.92040 -0.00001 0.00000 -0.00009 -0.00009 1.92031 A23 1.90510 0.00000 0.00000 0.00003 0.00003 1.90514 A24 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 A25 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A26 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A28 1.92034 -0.00001 0.00000 -0.00003 -0.00003 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85500 0.00000 0.00000 0.00003 0.00003 1.85503 A31 1.90330 0.00001 0.00000 0.00000 0.00000 1.90330 A32 2.35344 0.00001 0.00000 0.00013 0.00013 2.35357 A33 2.02644 -0.00002 0.00000 -0.00013 -0.00013 2.02631 A34 1.73835 0.00000 0.00000 -0.00019 -0.00019 1.73816 A35 1.87497 0.00000 0.00000 0.00019 0.00019 1.87516 A36 1.56405 0.00001 0.00000 0.00018 0.00018 1.56423 A37 1.86723 0.00000 0.00000 0.00003 0.00003 1.86726 A38 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A39 2.19890 0.00000 0.00000 -0.00012 -0.00012 2.19878 A40 1.87537 0.00000 0.00000 -0.00021 -0.00021 1.87516 A41 1.73806 0.00000 0.00000 0.00010 0.00010 1.73816 A42 1.56423 0.00000 0.00000 0.00000 0.00000 1.56423 A43 1.86730 0.00000 0.00000 -0.00004 -0.00004 1.86726 A44 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A45 2.10141 0.00001 0.00000 0.00014 0.00014 2.10155 A46 1.90326 0.00001 0.00000 0.00004 0.00004 1.90330 A47 2.35367 -0.00001 0.00000 -0.00009 -0.00009 2.35357 A48 2.02626 0.00000 0.00000 0.00006 0.00006 2.02631 A49 1.88353 -0.00001 0.00000 -0.00002 -0.00002 1.88351 D1 0.59987 0.00000 0.00000 -0.00019 -0.00019 0.59968 D2 -2.71084 0.00000 0.00000 -0.00020 -0.00020 -2.71104 D3 -2.94891 0.00000 0.00000 -0.00013 -0.00013 -2.94904 D4 0.02356 0.00000 0.00000 -0.00014 -0.00014 0.02342 D5 -1.19636 0.00000 0.00000 -0.00006 -0.00006 -1.19642 D6 1.77611 0.00000 0.00000 -0.00007 -0.00007 1.77605 D7 -0.57355 0.00000 0.00000 -0.00030 -0.00030 -0.57385 D8 -2.73699 0.00000 0.00000 -0.00030 -0.00030 -2.73730 D9 1.53307 0.00000 0.00000 -0.00032 -0.00032 1.53274 D10 2.95706 0.00000 0.00000 -0.00037 -0.00037 2.95669 D11 0.79362 0.00000 0.00000 -0.00038 -0.00038 0.79324 D12 -1.21951 0.00000 0.00000 -0.00040 -0.00040 -1.21991 D13 1.15244 -0.00001 0.00000 -0.00064 -0.00064 1.15180 D14 -1.01100 -0.00001 0.00000 -0.00065 -0.00065 -1.01165 D15 -3.02413 -0.00001 0.00000 -0.00066 -0.00066 -3.02479 D16 2.97903 0.00001 0.00000 0.00007 0.00007 2.97911 D17 1.03609 0.00001 0.00000 0.00007 0.00007 1.03615 D18 -1.19554 0.00001 0.00000 0.00008 0.00008 -1.19547 D19 0.87119 0.00000 0.00000 0.00014 0.00014 0.87134 D20 -1.07175 0.00001 0.00000 0.00013 0.00013 -1.07162 D21 2.97980 0.00000 0.00000 0.00014 0.00014 2.97995 D22 -1.18813 0.00000 0.00000 0.00009 0.00009 -1.18804 D23 -3.13107 0.00000 0.00000 0.00008 0.00008 -3.13099 D24 0.92048 0.00000 0.00000 0.00010 0.00010 0.92058 D25 -0.00044 0.00001 0.00000 0.00044 0.00044 0.00000 D26 2.97287 0.00000 0.00000 0.00025 0.00025 2.97312 D27 -2.97356 0.00001 0.00000 0.00044 0.00044 -2.97312 D28 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D29 -0.59945 0.00000 0.00000 -0.00023 -0.00023 -0.59968 D30 2.94923 -0.00001 0.00000 -0.00019 -0.00019 2.94904 D31 1.19637 0.00001 0.00000 0.00005 0.00005 1.19642 D32 2.71109 0.00000 0.00000 -0.00005 -0.00005 2.71104 D33 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02342 D34 -1.77627 0.00001 0.00000 0.00023 0.00023 -1.77605 D35 0.57410 0.00000 0.00000 -0.00025 -0.00025 0.57385 D36 2.73775 0.00000 0.00000 -0.00046 -0.00046 2.73730 D37 -1.53237 0.00000 0.00000 -0.00037 -0.00037 -1.53274 D38 -2.95638 0.00000 0.00000 -0.00030 -0.00030 -2.95669 D39 -0.79273 0.00000 0.00000 -0.00051 -0.00051 -0.79324 D40 1.22033 0.00000 0.00000 -0.00042 -0.00042 1.21991 D41 -1.15124 -0.00001 0.00000 -0.00056 -0.00056 -1.15180 D42 1.01241 -0.00001 0.00000 -0.00077 -0.00077 1.01165 D43 3.02547 -0.00001 0.00000 -0.00068 -0.00068 3.02479 D44 -1.03611 0.00000 0.00000 -0.00004 -0.00004 -1.03615 D45 -2.97913 0.00000 0.00000 0.00003 0.00003 -2.97911 D46 1.19559 0.00000 0.00000 -0.00012 -0.00012 1.19547 D47 1.07156 0.00000 0.00000 0.00006 0.00006 1.07162 D48 -0.87146 0.00000 0.00000 0.00012 0.00012 -0.87134 D49 -2.97992 0.00000 0.00000 -0.00003 -0.00003 -2.97995 D50 3.13096 0.00000 0.00000 0.00002 0.00002 3.13099 D51 1.18794 0.00000 0.00000 0.00009 0.00009 1.18804 D52 -0.92051 0.00000 0.00000 -0.00006 -0.00006 -0.92058 D53 -0.00048 0.00000 0.00000 0.00048 0.00048 0.00000 D54 2.16503 0.00000 0.00000 0.00051 0.00051 2.16554 D55 -2.08890 0.00000 0.00000 0.00052 0.00052 -2.08838 D56 -2.16622 0.00000 0.00000 0.00068 0.00068 -2.16554 D57 -0.00071 0.00001 0.00000 0.00071 0.00071 0.00000 D58 2.02854 0.00000 0.00000 0.00073 0.00073 2.02927 D59 2.08772 0.00000 0.00000 0.00066 0.00066 2.08838 D60 -2.02996 0.00001 0.00000 0.00069 0.00069 -2.02927 D61 -0.00071 0.00000 0.00000 0.00071 0.00071 0.00000 D62 -1.93898 0.00000 0.00000 -0.00026 -0.00026 -1.93924 D63 0.01005 0.00000 0.00000 -0.00013 -0.00013 0.00992 D64 2.68194 -0.00001 0.00000 -0.00035 -0.00035 2.68159 D65 1.20537 0.00000 0.00000 -0.00010 -0.00010 1.20527 D66 -3.12879 0.00001 0.00000 0.00004 0.00004 -3.12875 D67 -0.45690 0.00000 0.00000 -0.00018 -0.00018 -0.45709 D68 -0.01617 0.00000 0.00000 0.00004 0.00004 -0.01613 D69 3.12324 0.00000 0.00000 -0.00009 -0.00009 3.12316 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 1.85304 0.00000 0.00000 0.00002 0.00002 1.85306 D72 -1.79236 0.00000 0.00000 0.00020 0.00020 -1.79216 D73 -1.85320 0.00000 0.00000 0.00014 0.00014 -1.85306 D74 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D75 2.63764 0.00001 0.00000 0.00033 0.00033 2.63797 D76 1.79181 0.00001 0.00000 0.00035 0.00035 1.79216 D77 -2.63833 0.00001 0.00000 0.00036 0.00036 -2.63797 D78 -0.00053 0.00001 0.00000 0.00053 0.00053 0.00000 D79 1.93957 0.00000 0.00000 -0.00033 -0.00033 1.93924 D80 -1.20508 0.00000 0.00000 -0.00020 -0.00020 -1.20527 D81 -0.00979 0.00000 0.00000 -0.00013 -0.00013 -0.00992 D82 3.12875 0.00001 0.00000 0.00000 0.00000 3.12875 D83 -2.68134 -0.00001 0.00000 -0.00024 -0.00024 -2.68159 D84 0.45719 0.00000 0.00000 -0.00011 -0.00011 0.45709 D85 0.01608 0.00000 0.00000 0.00005 0.00005 0.01613 D86 -3.12310 0.00000 0.00000 -0.00005 -0.00005 -3.12316 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-7.011706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1023 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1701 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0995 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1022 -DE/DX = 0.0 ! ! R11 R(4,17) 2.1707 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5221 -DE/DX = 0.0 ! ! R13 R(5,10) 1.124 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1262 -DE/DX = 0.0 ! ! R15 R(6,12) 1.124 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4097 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.695 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4797 -DE/DX = 0.0 ! ! A3 A(2,1,16) 92.7524 -DE/DX = 0.0 ! ! A4 A(6,1,8) 115.8584 -DE/DX = 0.0 ! ! A5 A(6,1,16) 99.7971 -DE/DX = 0.0 ! ! A6 A(8,1,16) 97.5413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1168 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7675 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3948 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1185 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.3923 -DE/DX = 0.0 ! ! A12 A(4,3,14) 120.7698 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.6931 -DE/DX = 0.0 ! ! A14 A(3,4,9) 120.4856 -DE/DX = 0.0 ! ! A15 A(3,4,17) 92.7239 -DE/DX = 0.0 ! ! A16 A(5,4,9) 115.8565 -DE/DX = 0.0 ! ! A17 A(5,4,17) 99.792 -DE/DX = 0.0 ! ! A18 A(9,4,17) 97.5705 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5192 -DE/DX = 0.0 ! ! A20 A(4,5,10) 110.251 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.3066 -DE/DX = 0.0 ! ! A22 A(6,5,10) 110.0306 -DE/DX = 0.0 ! ! A23 A(6,5,11) 109.1545 -DE/DX = 0.0 ! ! A24 A(10,5,11) 106.2831 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5157 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.2447 -DE/DX = 0.0 ! ! A27 A(1,6,13) 107.3178 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.0272 -DE/DX = 0.0 ! ! A29 A(5,6,13) 109.1566 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.2837 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.051 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.8421 -DE/DX = 0.0 ! ! A33 A(19,15,23) 116.1067 -DE/DX = 0.0 ! ! A34 A(1,16,15) 99.6003 -DE/DX = 0.0 ! ! A35 A(1,16,17) 107.4281 -DE/DX = 0.0 ! ! A36 A(1,16,20) 89.6134 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9846 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.411 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9874 -DE/DX = 0.0 ! ! A40 A(4,17,16) 107.4507 -DE/DX = 0.0 ! ! A41 A(4,17,18) 99.5835 -DE/DX = 0.0 ! ! A42 A(4,17,21) 89.6238 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9886 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9827 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.402 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0488 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.8551 -DE/DX = 0.0 ! ! A48 A(19,18,22) 116.0959 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.37 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -155.3199 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -168.9601 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 1.3499 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -68.5462 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) 101.7638 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -32.8618 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -156.8181 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 87.8383 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) 169.4271 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) 45.4708 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) -69.8728 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) 66.0302 -DE/DX = 0.0 ! ! D14 D(16,1,6,12) -57.9261 -DE/DX = 0.0 ! ! D15 D(16,1,6,13) -173.2697 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) 170.6859 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 59.3635 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) -68.4996 -DE/DX = 0.0 ! ! D19 D(6,1,16,15) 49.9157 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) -61.4068 -DE/DX = 0.0 ! ! D21 D(6,1,16,20) 170.7302 -DE/DX = 0.0 ! ! D22 D(8,1,16,15) -68.0748 -DE/DX = 0.0 ! ! D23 D(8,1,16,17) -179.3972 -DE/DX = 0.0 ! ! D24 D(8,1,16,20) 52.7397 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0249 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) 170.333 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -170.3726 -DE/DX = 0.0 ! ! D28 D(7,2,3,14) -0.0146 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -34.346 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 168.9787 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) 68.547 -DE/DX = 0.0 ! ! D32 D(14,3,4,5) 155.334 -DE/DX = 0.0 ! ! D33 D(14,3,4,9) -1.3413 -DE/DX = 0.0 ! ! D34 D(14,3,4,17) -101.7729 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 32.8935 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 156.8618 -DE/DX = 0.0 ! ! D37 D(3,4,5,11) -87.7984 -DE/DX = 0.0 ! ! D38 D(9,4,5,6) -169.3884 -DE/DX = 0.0 ! ! D39 D(9,4,5,10) -45.4201 -DE/DX = 0.0 ! ! D40 D(9,4,5,11) 69.9198 -DE/DX = 0.0 ! ! D41 D(17,4,5,6) -65.9612 -DE/DX = 0.0 ! ! D42 D(17,4,5,10) 58.007 -DE/DX = 0.0 ! ! D43 D(17,4,5,11) 173.3469 -DE/DX = 0.0 ! ! D44 D(3,4,17,16) -59.365 -DE/DX = 0.0 ! ! D45 D(3,4,17,18) -170.6918 -DE/DX = 0.0 ! ! D46 D(3,4,17,21) 68.5024 -DE/DX = 0.0 ! ! D47 D(5,4,17,16) 61.396 -DE/DX = 0.0 ! ! D48 D(5,4,17,18) -49.9309 -DE/DX = 0.0 ! ! D49 D(5,4,17,21) -170.7366 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) 179.391 -DE/DX = 0.0 ! ! D51 D(9,4,17,18) 68.0641 -DE/DX = 0.0 ! ! D52 D(9,4,17,21) -52.7416 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -0.0272 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 124.0472 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) -119.6854 -DE/DX = 0.0 ! ! D56 D(10,5,6,1) -124.1152 -DE/DX = 0.0 ! ! D57 D(10,5,6,12) -0.0407 -DE/DX = 0.0 ! ! D58 D(10,5,6,13) 116.2267 -DE/DX = 0.0 ! ! D59 D(11,5,6,1) 119.6175 -DE/DX = 0.0 ! ! D60 D(11,5,6,12) -116.308 -DE/DX = 0.0 ! ! D61 D(11,5,6,13) -0.0406 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) -111.0953 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 0.5758 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) 153.6637 -DE/DX = 0.0 ! ! D65 D(23,15,16,1) 69.0624 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) -179.2665 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) -26.1785 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -0.9267 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) 178.9487 -DE/DX = 0.0 ! ! D70 D(1,16,17,4) -0.0007 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) 106.1711 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) -102.6945 -DE/DX = 0.0 ! ! D73 D(15,16,17,4) -106.1805 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0087 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) 151.1257 -DE/DX = 0.0 ! ! D76 D(20,16,17,4) 102.6632 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) -151.165 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0306 -DE/DX = 0.0 ! ! D79 D(4,17,18,19) 111.1292 -DE/DX = 0.0 ! ! D80 D(4,17,18,22) -69.0458 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -0.5611 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) 179.2639 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) -153.6297 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) 26.1953 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 0.9213 -DE/DX = 0.0 ! ! D86 D(22,18,19,15) -178.9406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RAM1|ZDO|C10H10O3|PEW11|20-Mar-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,-4.3104752811,-0.8364344048,0.9827423153|C,-3 .0460251463,-0.8683555172,0.3958430586|C,-2.4451147908,0.3471067106,0. 060473932|C,-3.1443238333,1.5226869855,0.3313041913|C,-4.6294044243,1. 5415001874,0.2149052122|C,-5.2841993437,0.2170886785,0.5809968092|H,-2 .4719871686,-1.80482537,0.3472327016|H,-4.7438295361,-1.7473830123,1.4 269831969|H,-2.6436328015,2.5015852955,0.2538527227|H,-5.0583853511,2. 3695233577,0.8424249995|H,-4.8785054137,1.793874108,-0.8539951474|H,-6 .0438760734,0.3750683306,1.3942264118|H,-5.8518440575,-0.1732418246,-0 .3098867259|H,-1.3923455901,0.3787915295,-0.2550402949|C,-4.8401407197 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 21:54:03 2014.