Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5956. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\ Endo_TS_QST2_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity gfprint integra l=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=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=1,24=100,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,75=-5,135=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=1,11=1,14=-1,18=20,26=1,27=202/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------- Endo_TS_QST2_AM1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.98652 1.20071 -2.80224 C -2.43728 1.71565 -1.57032 O -2.91395 2.83486 -1.58005 C -2.19396 0.6837 -0.51281 H -2.46312 0.85827 0.52944 C -1.62528 -0.38861 -1.10066 H -1.29853 -1.33769 -0.67439 C -1.47884 -0.0916 -2.56107 O -1.03909 -0.7004 -3.5181 C 0.31008 0.67394 -1.65462 H 0.60971 0.72036 -2.71175 C 0.56643 -0.39892 -0.88891 H 1.08256 -1.28426 -1.2894 C 0.13703 -0.48811 0.52812 H -0.75711 -1.1712 0.57197 H 0.9473 -0.9781 1.13267 C -0.21572 0.84532 1.16809 H -1.02881 0.68082 1.92568 H 0.67717 1.23648 1.7318 C -0.64021 1.8966 0.21158 H -1.15643 2.76333 0.65081 C -0.37956 1.82362 -1.10364 H -0.67556 2.62043 -1.80143 Add virtual bond connecting atoms H15 and H7 Dist= 2.59D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -2.20482 0.00005 0.10797 C -1.45357 -1.1423 -0.18268 O -2.002 -2.20889 0.03962 C -0.10283 -0.77403 -0.75181 H -0.02725 -1.18135 -1.79379 C -0.10275 0.77451 -0.75128 H -0.02621 1.18264 -1.79286 C -1.45361 1.14246 -0.18263 O -2.00188 2.20911 0.03974 C 0.99395 0.67125 1.458 H 0.94729 1.31427 2.34153 C 1.07386 1.2896 0.09079 H 1.06454 2.4071 0.12996 C 2.35402 0.76345 -0.57746 H 2.41638 1.15397 -1.62465 H 3.24191 1.15145 -0.01719 C 2.35427 -0.7628 -0.57775 H 2.41749 -1.15288 -1.62498 H 3.24209 -1.15058 -0.01702 C 1.07387 -1.28982 0.08952 H 1.06462 -2.40738 0.12736 C 0.99316 -0.67276 1.45742 H 0.94657 -1.3167 2.34024 Iteration 1 RMS(Cart)= 0.07334685 RMS(Int)= 0.85349548 Iteration 2 RMS(Cart)= 0.04609499 RMS(Int)= 0.85244822 Iteration 3 RMS(Cart)= 0.03265551 RMS(Int)= 0.85609279 Iteration 4 RMS(Cart)= 0.01831046 RMS(Int)= 0.85989086 Iteration 5 RMS(Cart)= 0.00938180 RMS(Int)= 0.86264324 Iteration 6 RMS(Cart)= 0.00541477 RMS(Int)= 0.86444536 Iteration 7 RMS(Cart)= 0.00340921 RMS(Int)= 0.86553851 Iteration 8 RMS(Cart)= 0.00205364 RMS(Int)= 0.86619943 Iteration 9 RMS(Cart)= 0.00123673 RMS(Int)= 0.86659849 Iteration 10 RMS(Cart)= 0.00074524 RMS(Int)= 0.86683931 Iteration 11 RMS(Cart)= 0.00044915 RMS(Int)= 0.86698458 Iteration 12 RMS(Cart)= 0.00027069 RMS(Int)= 0.86707218 Iteration 13 RMS(Cart)= 0.00016313 RMS(Int)= 0.86712500 Iteration 14 RMS(Cart)= 0.00009830 RMS(Int)= 0.86715683 Iteration 15 RMS(Cart)= 0.00005923 RMS(Int)= 0.86717602 Iteration 16 RMS(Cart)= 0.00003569 RMS(Int)= 0.86718759 Iteration 17 RMS(Cart)= 0.00002151 RMS(Int)= 0.86719456 Iteration 18 RMS(Cart)= 0.00001296 RMS(Int)= 0.86719876 Iteration 19 RMS(Cart)= 0.00000781 RMS(Int)= 0.86720129 Iteration 20 RMS(Cart)= 0.00000470 RMS(Int)= 0.86720282 Iteration 21 RMS(Cart)= 0.00000284 RMS(Int)= 0.86720374 Iteration 22 RMS(Cart)= 0.00000171 RMS(Int)= 0.86720429 Iteration 23 RMS(Cart)= 0.00000103 RMS(Int)= 0.86720462 Iteration 24 RMS(Cart)= 0.00000062 RMS(Int)= 0.86720483 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.86720495 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.86720502 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.86720506 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.86720509 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.86720511 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.86720512 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.86720512 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.86720513 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.86720513 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.6631 2.6909 -0.0108 0.0278 -2.5725 2 2.6631 2.6892 -0.0108 0.0261 -2.4136 3 2.2989 2.3019 0.0031 0.0031 4 2.8298 2.8311 0.0131 0.0013 0.1006 5 2.0608 2.0899 0.0291 0.0291 1.0000 6 2.5486 2.7169 0.1889 0.1683 0.8912 7 3.9684 3.4560 -0.5332 -0.5124 0.9610 8 2.0608 2.0930 0.0291 0.0322 1.1073 9 2.8298 2.8269 0.0129 -0.0030 -0.2287 10 4.1611 3.5679 -0.6294 -0.5932 0.9425 11 2.5871 3.5777 1.0200 0.9905 0.9711 12 2.2989 2.3020 0.0031 0.0031 13 2.0782 2.0725 -0.0057 -0.0057 14 2.5375 2.6844 0.1511 0.1470 0.9728 15 2.7391 2.6241 -0.0996 -0.1150 1.1536 16 2.0792 2.0962 0.0170 0.0170 1.0000 17 2.8031 2.8772 0.0507 0.0740 1.4616 18 2.1280 2.0932 -0.0063 -0.0348 19 2.1230 2.1191 -0.0039 -0.0039 20 2.8734 2.8687 0.0054 -0.0047 21 2.1230 2.1191 -0.0039 -0.0039 22 2.1280 2.1216 -0.0063 -0.0063 23 2.8031 2.8302 0.0507 0.0271 0.5349 24 2.0792 2.0962 0.0170 0.0170 1.0000 25 2.5375 2.6766 0.1512 0.1391 0.9200 26 2.0782 2.0725 -0.0057 -0.0057 27 1.8762 1.9227 0.0185 0.0465 2.5075 28 2.0426 2.0252 -0.0108 -0.0174 1.6039 29 1.8897 1.8776 0.0244 -0.0122 -0.4979 30 2.3508 2.3600 -0.0137 0.0092 -0.6711 31 2.1230 2.1039 -0.1123 -0.0190 0.1694 32 1.8845 1.8683 -0.0338 -0.0162 0.4797 33 1.5366 1.6209 0.2210 0.0843 0.3813 34 2.2757 2.2683 -0.1664 -0.0074 0.0444 35 1.3289 1.4598 0.2920 0.1309 0.4483 36 1.8730 1.9167 0.0200 0.0438 2.1824 37 2.2757 2.2301 -0.1663 -0.0455 0.2738 38 1.8845 1.8816 -0.0338 -0.0029 0.0858 39 1.9622 1.9255 -0.0246 -0.0368 1.4950 40 2.1230 2.1121 -0.1122 -0.0109 0.0970 41 1.2240 1.4581 0.3442 0.2341 0.6801 42 1.5682 1.6688 0.2054 0.1007 0.4902 43 1.9482 1.8438 -0.1887 -0.1044 0.5533 44 1.8897 1.8715 0.0245 -0.0182 -0.7441 45 2.0426 2.0298 -0.0108 -0.0128 1.1918 46 2.3508 2.3622 -0.0139 0.0113 -0.8171 47 2.1292 2.1047 -0.0201 -0.0245 1.2202 48 2.0505 2.1157 0.0746 0.0652 0.8744 49 2.1034 2.0591 -0.0545 -0.0443 0.8142 50 1.3196 1.5614 0.2885 0.2418 0.8380 51 2.0216 1.9705 -0.0477 -0.0510 1.0705 52 1.3735 1.6082 0.2431 0.2346 0.9652 53 2.1234 2.0679 -0.0820 -0.0555 0.6767 54 2.1383 2.1416 -0.1319 0.0033 -0.0252 55 2.0210 1.9762 -0.0387 -0.0447 1.1570 56 1.8792 1.8949 0.0159 0.0157 0.9865 57 1.9087 1.8933 -0.0037 -0.0154 58 2.0004 1.9743 -0.0400 -0.0261 0.6520 59 1.8621 1.8609 0.0084 -0.0011 60 1.9086 1.9431 0.0092 0.0346 61 1.9000 1.8933 0.0124 -0.0067 -0.5449 62 1.9309 1.7478 -0.1736 -0.1831 1.0545 63 1.9000 1.8967 0.0135 -0.0033 -0.2482 64 1.9086 1.8743 0.0080 -0.0342 65 2.0004 1.9663 -0.0399 -0.0341 0.8537 66 1.8621 1.9047 0.0084 0.0426 67 1.9087 1.9048 0.0012 -0.0039 68 1.8792 1.9160 0.0110 0.0368 3.3411 69 1.5956 1.7311 0.1322 0.1355 1.0244 70 1.8189 1.8820 0.0536 0.0631 1.1779 71 1.3432 1.5592 0.2765 0.2160 0.7815 72 2.0210 1.9898 -0.0387 -0.0312 0.8062 73 2.1383 2.1321 -0.1319 -0.0062 0.0474 74 2.1234 2.0461 -0.0819 -0.0773 0.9442 75 2.1034 2.0526 -0.0546 -0.0508 0.9315 76 2.0505 2.1263 0.0747 0.0757 1.0139 77 2.1292 2.1041 -0.0202 -0.0252 1.2490 78 3.1414 3.0300 -0.0042 -0.1114 79 -0.0002 0.0707 -0.0153 0.0708 -4.6238 80 0.0002 -0.0743 0.0151 -0.0745 -4.9175 81 -3.1414 -3.0366 0.0042 0.1048 82 3.1410 -2.8997 -2.5976 -6.0407 2.3255 83 0.0001 -0.0383 0.0093 -0.0384 84 1.8776 1.9121 0.1094 0.0344 0.3147 85 -0.0005 0.4752 0.5302 0.4757 0.8971 86 -3.1414 -2.9465 3.1371 0.1949 0.0621 87 -1.2639 -0.9962 0.0956 0.2676 2.7984 88 3.1409 -2.7817 -2.5919 -5.9225 2.2850 89 0.0000 -0.0064 -0.0003 -0.0064 90 1.7021 1.7951 0.2098 0.0930 0.4432 91 0.0000 0.0440 -0.0004 0.0440 92 -3.1409 2.8193 2.5912 5.9602 2.3001 93 -1.4388 -1.6624 -0.3403 -0.2237 0.6572 94 1.5065 1.7638 0.3059 0.2572 0.8410 95 -1.6343 -1.7441 -0.2441 -0.1098 0.4498 96 0.0678 0.0573 -0.0340 -0.0104 0.3069 97 -3.0151 -3.0241 -0.0350 -0.0090 0.2571 98 1.2246 1.1820 -0.0697 -0.0426 0.6115 99 -0.8665 -0.8860 -0.1018 -0.0195 0.1918 100 1.1161 1.1572 -0.0213 0.0411 -1.9323 101 -0.9274 -0.9199 -0.0559 0.0075 -0.1348 102 -3.0185 -2.9879 3.0535 0.0306 0.0100 103 -1.1262 -1.1170 0.0313 0.0092 0.2948 104 3.1135 3.0891 -0.0033 -0.0244 105 1.0224 1.0211 -0.0355 -0.0013 0.0366 106 -0.6457 -1.0234 -0.4563 -0.3777 0.8278 107 2.4951 2.5274 0.1188 0.0323 0.2716 108 -0.0001 0.0487 -0.0088 0.0488 109 3.1414 2.9608 -3.1370 -0.1806 0.0576 110 -3.1410 2.8537 2.5982 5.9947 2.3073 111 0.0005 -0.5174 -0.5300 -0.5179 0.9772 112 -1.9827 -1.9316 -0.0564 0.0511 -0.9060 113 1.1588 0.9806 -0.0430 -0.1783 4.1464 114 -1.1419 -1.0832 0.0956 0.0586 0.6133 115 3.0724 3.0896 -3.0893 0.0173 -0.0056 116 1.0941 1.0584 -0.0149 -0.0357 2.3910 117 2.9318 2.9661 -3.0097 0.0343 -0.0114 118 0.8628 0.8558 0.0886 -0.0070 -0.0794 119 -1.1154 -1.1754 0.0214 -0.0600 -2.8058 120 0.7682 0.8603 0.1514 0.0921 0.6083 121 -1.3008 -1.2501 0.1081 0.0507 0.4693 122 3.0042 3.0020 0.0409 -0.0022 -0.0547 123 -1.0471 -0.5952 0.5154 0.4519 0.8768 124 -1.9581 -1.9661 -0.0948 -0.0080 0.0846 125 -0.0081 0.0577 -0.0019 0.0658 126 -3.1135 2.7079 2.6218 5.8214 2.2204 127 1.1843 1.0845 -0.0929 -0.0999 1.0748 128 3.1343 3.1083 -0.0001 -0.0260 129 0.0290 -0.5246 -0.5179 -0.5536 1.0689 130 -3.0111 -3.1092 -0.0622 -0.0981 1.5755 131 0.1313 0.0564 -0.0661 -0.0750 1.1335 132 0.1297 0.1240 -0.0643 -0.0057 0.0880 133 -3.0111 -2.9936 3.0734 0.0175 0.0057 134 0.6838 0.8858 0.1839 0.2020 1.0984 135 2.7006 2.9016 0.2007 0.2010 1.0014 136 -1.4438 -1.2803 0.1873 0.1636 0.8734 137 1.8123 2.4694 0.6346 0.6571 1.0355 138 -2.4541 -1.7980 0.6514 0.6561 1.0072 139 -0.3153 0.3033 0.6380 0.6187 0.9698 140 -1.2951 -1.1404 0.1227 0.1547 1.2611 141 0.7217 0.8754 0.1394 0.1536 1.1020 142 2.8605 2.9767 0.1260 0.1162 0.9223 143 -0.2886 -0.4051 -0.1248 -0.1165 0.9332 144 -2.3359 -2.4417 -0.1334 -0.1058 0.7935 145 1.8950 1.7794 -0.1582 -0.1156 0.7309 146 2.5793 2.3664 -0.2336 -0.2130 0.9116 147 -1.6757 -1.8586 -0.2107 -0.1830 0.8682 148 0.4359 0.2532 -0.2176 -0.1826 0.8391 149 0.4678 0.2269 -0.2335 -0.2409 1.0315 150 2.4960 2.2851 -0.2107 -0.2109 1.0010 151 -1.6757 -1.8862 -0.2176 -0.2105 0.9678 152 -1.5604 -1.8155 -0.2565 -0.2551 0.9946 153 0.4678 0.2427 -0.2336 -0.2251 0.9635 154 2.5793 2.3546 -0.2405 -0.2248 0.9345 155 1.0009 0.9925 0.0337 -0.0083 -0.2474 156 2.8605 2.9875 -2.9869 0.1270 -0.0425 157 -0.3153 -0.6662 -0.3229 -0.3509 1.0865 158 -1.1379 -1.1159 0.0426 0.0220 0.5157 159 0.7217 0.8791 0.1635 0.1573 0.9622 160 -2.4541 -2.7746 -0.3140 -0.3205 1.0207 161 3.1285 3.0804 -3.1158 -0.0481 0.0154 162 -1.2951 -1.2078 0.1468 0.0873 0.5949 163 1.8123 1.4217 -0.3308 -0.3906 1.1807 164 -1.4242 -1.2689 0.2119 0.1553 0.7327 165 1.7166 1.8491 0.2156 0.1325 0.6147 166 0.0290 0.4842 0.4882 0.4553 0.9325 167 -3.1135 -2.6810 0.4918 0.4325 0.8793 168 3.1343 3.0982 -3.1349 -0.0361 0.0115 169 -0.0081 -0.0670 0.0103 -0.0589 -5.6945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.424 1.4092 1.3978 calculate D2E/DX2 analyti! ! R2 R(1,8) 1.423 1.4092 1.3978 calculate D2E/DX2 analyti! ! R3 R(2,3) 1.2181 1.2165 1.2198 calculate D2E/DX2 analyti! ! R4 R(2,4) 1.4982 1.4975 1.5113 calculate D2E/DX2 analyti! ! R5 R(4,5) 1.1059 1.0905 1.1213 calculate D2E/DX2 analyti! ! R6 R(4,6) 1.4377 1.3486 1.5485 calculate D2E/DX2 analyti! ! R7 R(4,20) 1.8289 2.1 1.5357 calculate D2E/DX2 analyti! ! R8 R(6,7) 1.1076 1.0905 1.1213 calculate D2E/DX2 analyti! ! R9 R(6,8) 1.4959 1.4975 1.5111 calculate D2E/DX2 analyti! ! R10 R(6,12) 1.888 2.2019 1.5358 calculate D2E/DX2 analyti! ! R11 R(7,15) 1.8932 1.369 2.4485 calculate D2E/DX2 analyti! ! R12 R(8,9) 1.2181 1.2165 1.2198 calculate D2E/DX2 analyti! ! R13 R(10,11) 1.0967 1.0997 1.0937 calculate D2E/DX2 analyti! ! R14 R(10,12) 1.4205 1.3428 1.5027 calculate D2E/DX2 analyti! ! R15 R(10,22) 1.3886 1.4495 1.344 calculate D2E/DX2 analyti! ! R16 R(12,13) 1.1093 1.1003 1.1182 calculate D2E/DX2 analyti! ! R17 R(12,14) 1.5225 1.4833 1.537 calculate D2E/DX2 analyti! ! R18 R(14,15) 1.1077 1.1261 1.1194 calculate D2E/DX2 analyti! ! R19 R(14,16) 1.1214 1.1234 1.1193 calculate D2E/DX2 analyti! ! R20 R(14,17) 1.5181 1.5205 1.5262 calculate D2E/DX2 analyti! ! R21 R(17,18) 1.1214 1.1234 1.1193 calculate D2E/DX2 analyti! ! R22 R(17,19) 1.1227 1.1261 1.1194 calculate D2E/DX2 analyti! ! R23 R(17,20) 1.4977 1.4833 1.537 calculate D2E/DX2 analyti! ! R24 R(20,21) 1.1093 1.1003 1.1182 calculate D2E/DX2 analyti! ! R25 R(20,22) 1.4164 1.3428 1.5028 calculate D2E/DX2 analyti! ! R26 R(22,23) 1.0967 1.0997 1.0937 calculate D2E/DX2 analyti! ! A1 A(2,1,8) 110.1637 107.5006 109.6247 calculate D2E/DX2 analyti! ! A2 A(1,2,3) 116.0369 117.0335 115.7908 calculate D2E/DX2 analyti! ! A3 A(1,2,4) 107.577 108.2733 111.0704 calculate D2E/DX2 analyti! ! A4 A(3,2,4) 135.2203 134.6932 133.1226 calculate D2E/DX2 analyti! ! A5 A(2,4,5) 120.5461 121.6363 108.7634 calculate D2E/DX2 analyti! ! A6 A(2,4,6) 107.0463 107.9764 104.0987 calculate D2E/DX2 analyti! ! A7 A(2,4,20) 92.8689 88.0401 113.3698 calculate D2E/DX2 analyti! ! A8 A(5,4,6) 129.9635 130.3873 111.3191 calculate D2E/DX2 analyti! ! A9 A(5,4,20) 83.6405 76.1416 109.5989 calculate D2E/DX2 analyti! ! A10 A(6,4,20) 109.8206 107.3136 109.6111 calculate D2E/DX2 analyti! ! A11 A(4,6,7) 127.7776 130.3873 111.3258 calculate D2E/DX2 analyti! ! A12 A(4,6,8) 107.81 107.9764 104.0976 calculate D2E/DX2 analyti! ! A13 A(4,6,12) 110.3209 112.4277 109.6093 calculate D2E/DX2 analyti! ! A14 A(7,6,8) 121.0127 121.6363 108.7804 calculate D2E/DX2 analyti! ! A15 A(7,6,12) 83.5402 70.1294 109.5683 calculate D2E/DX2 analyti! ! A16 A(8,6,12) 95.6169 89.8495 113.3818 calculate D2E/DX2 analyti! ! A17 A(6,7,15) 105.6422 111.624 90.0013 calculate D2E/DX2 analyti! ! A18 A(1,8,6) 107.2295 108.2733 111.0787 calculate D2E/DX2 analyti! ! A19 A(1,8,9) 116.2984 117.0335 115.7999 calculate D2E/DX2 analyti! ! A20 A(6,8,9) 135.3418 134.6932 133.1058 calculate D2E/DX2 analyti! ! A21 A(11,10,12) 120.5898 121.9957 119.6913 calculate D2E/DX2 analyti! ! A22 A(11,10,22) 121.2224 117.4872 126.0312 calculate D2E/DX2 analyti! ! A23 A(12,10,22) 117.9769 120.5171 114.2769 calculate D2E/DX2 analyti! ! A24 A(6,12,10) 89.4594 75.6053 108.6696 calculate D2E/DX2 analyti! ! A25 A(6,12,13) 112.9035 115.8281 110.3643 calculate D2E/DX2 analyti! ! A26 A(6,12,14) 92.1405 78.6975 106.5529 calculate D2E/DX2 analyti! ! A27 A(10,12,13) 118.4826 121.6608 112.2672 calculate D2E/DX2 analyti! ! A28 A(10,12,14) 122.706 122.5156 107.3986 calculate D2E/DX2 analyti! ! A29 A(13,12,14) 113.2305 115.7937 111.363 calculate D2E/DX2 analyti! ! A30 A(12,14,15) 108.5699 107.6697 109.4946 calculate D2E/DX2 analyti! ! A31 A(12,14,16) 108.4754 109.3598 108.9304 calculate D2E/DX2 analyti! ! A32 A(12,14,17) 113.1202 114.6138 110.0322 calculate D2E/DX2 analyti! ! A33 A(15,14,16) 106.6234 106.6883 107.6468 calculate D2E/DX2 analyti! ! A34 A(15,14,17) 111.3342 109.3521 110.4076 calculate D2E/DX2 analyti! ! A35 A(16,14,17) 108.4779 108.8639 110.2808 calculate D2E/DX2 analyti! ! A36 A(7,15,14) 100.1395 110.6311 90.7324 calculate D2E/DX2 analyti! ! A37 A(14,17,18) 108.6723 108.8639 110.4072 calculate D2E/DX2 analyti! ! A38 A(14,17,19) 107.39 109.3521 110.2711 calculate D2E/DX2 analyti! ! A39 A(14,17,20) 112.6613 114.6138 110.0399 calculate D2E/DX2 analyti! ! A40 A(18,17,19) 109.1314 106.6883 107.646 calculate D2E/DX2 analyti! ! A41 A(18,17,20) 109.1384 109.3598 109.4952 calculate D2E/DX2 analyti! ! A42 A(19,17,20) 109.78 107.6697 108.9329 calculate D2E/DX2 analyti! ! A43 A(4,20,17) 99.1846 91.4229 106.5764 calculate D2E/DX2 analyti! ! A44 A(4,20,21) 107.8315 104.2143 110.3561 calculate D2E/DX2 analyti! ! A45 A(4,20,22) 89.3378 76.9596 108.6386 calculate D2E/DX2 analyti! ! A46 A(17,20,21) 114.0074 115.7937 111.3622 calculate D2E/DX2 analyti! ! A47 A(17,20,22) 122.1577 122.5156 107.4041 calculate D2E/DX2 analyti! ! A48 A(21,20,22) 117.2312 121.6608 112.2785 calculate D2E/DX2 analyti! ! A49 A(10,22,20) 117.6053 120.5171 114.2651 calculate D2E/DX2 analyti! ! A50 A(10,22,23) 121.8267 117.4872 126.0472 calculate D2E/DX2 analyti! ! A51 A(20,22,23) 120.5537 121.9957 119.6866 calculate D2E/DX2 analyti! ! D1 D(8,1,2,3) 173.6068 179.9869 179.5066 calculate D2E/DX2 analyti! ! D2 D(8,1,2,4) 4.0486 -0.0098 -1.7652 calculate D2E/DX2 analyti! ! D3 D(2,1,8,6) -4.2569 0.0098 1.745 calculate D2E/DX2 analyti! ! D4 D(2,1,8,9) -173.9839 -179.9869 -179.5011 calculate D2E/DX2 analyti! ! D5 D(1,2,4,5) -166.1404 179.9687 -117.697 calculate D2E/DX2 analyti! ! D6 D(1,2,4,6) -2.1916 0.0061 1.0678 calculate D2E/DX2 analyti! ! D7 D(1,2,4,20) 109.5529 107.5811 120.1139 calculate D2E/DX2 analyti! ! D8 D(3,2,4,5) 27.2266 -0.0271 60.734 calculate D2E/DX2 analyti! ! D9 D(3,2,4,6) -168.8246 -179.9897 179.4988 calculate D2E/DX2 analyti! ! D10 D(3,2,4,20) -57.0801 -72.4147 -61.4551 calculate D2E/DX2 analyti! ! D11 D(2,4,6,7) -159.3781 179.9582 -117.0541 calculate D2E/DX2 analyti! ! D12 D(2,4,6,8) -0.3645 0.0 -0.0288 calculate D2E/DX2 analyti! ! D13 D(2,4,6,12) 102.8498 97.5234 121.5617 calculate D2E/DX2 analyti! ! D14 D(5,4,6,7) 2.5215 0.0 -0.0514 calculate D2E/DX2 analyti! ! D15 D(5,4,6,8) 161.535 -179.9582 116.9739 calculate D2E/DX2 analyti! ! D16 D(5,4,6,12) -95.2506 -82.4348 -121.4356 calculate D2E/DX2 analyti! ! D17 D(20,4,6,7) 101.0573 86.3185 121.368 calculate D2E/DX2 analyti! ! D18 D(20,4,6,8) -99.9292 -93.6398 -121.6067 calculate D2E/DX2 analyti! ! D19 D(20,4,6,12) 3.2851 3.8836 -0.0162 calculate D2E/DX2 analyti! ! D20 D(2,4,20,17) -173.2689 -172.7528 -176.7675 calculate D2E/DX2 analyti! ! D21 D(2,4,20,21) 67.7221 70.1626 62.1806 calculate D2E/DX2 analyti! ! D22 D(2,4,20,22) -50.7668 -49.6478 -61.3158 calculate D2E/DX2 analyti! ! D23 D(5,4,20,17) 66.3044 63.9481 61.5093 calculate D2E/DX2 analyti! ! D24 D(5,4,20,21) -52.7046 -53.1365 -59.5427 calculate D2E/DX2 analyti! ! D25 D(5,4,20,22) -171.1935 -172.9469 176.961 calculate D2E/DX2 analyti! ! D26 D(6,4,20,17) -63.9966 -64.5251 -60.9399 calculate D2E/DX2 analyti! ! D27 D(6,4,20,21) 176.9944 178.3903 178.0082 calculate D2E/DX2 analyti! ! D28 D(6,4,20,22) 58.5055 58.5799 54.5118 calculate D2E/DX2 analyti! ! D29 D(4,6,7,15) -58.6358 -36.9944 -89.2837 calculate D2E/DX2 analyti! ! D30 D(8,6,7,15) 144.8084 142.959 156.5781 calculate D2E/DX2 analyti! ! D31 D(4,6,8,1) 2.7905 -0.0061 -1.0176 calculate D2E/DX2 analyti! ! D32 D(4,6,8,9) 169.6426 179.9897 -179.4808 calculate D2E/DX2 analyti! ! D33 D(7,6,8,1) 163.504 -179.9687 117.7625 calculate D2E/DX2 analyti! ! D34 D(7,6,8,9) -29.6439 0.0271 -60.7008 calculate D2E/DX2 analyti! ! D35 D(12,6,8,1) -110.6698 -113.5996 -120.0672 calculate D2E/DX2 analyti! ! D36 D(12,6,8,9) 56.1824 66.3962 61.4695 calculate D2E/DX2 analyti! ! D37 D(4,6,12,10) -62.0647 -65.424 -54.4695 calculate D2E/DX2 analyti! ! D38 D(4,6,12,13) 177.0218 176.0333 -177.9778 calculate D2E/DX2 analyti! ! D39 D(4,6,12,14) 60.6446 62.6896 60.979 calculate D2E/DX2 analyti! ! D40 D(7,6,12,10) 169.9472 167.9793 -176.906 calculate D2E/DX2 analyti! ! D41 D(7,6,12,13) 49.0336 49.4366 59.5857 calculate D2E/DX2 analyti! ! D42 D(7,6,12,14) -67.3436 -63.9071 -61.4575 calculate D2E/DX2 analyti! ! D43 D(8,6,12,10) 49.2909 44.0146 61.363 calculate D2E/DX2 analyti! ! D44 D(8,6,12,13) -71.6226 -74.5281 -62.1453 calculate D2E/DX2 analyti! ! D45 D(8,6,12,14) 172.0002 172.1282 176.8115 calculate D2E/DX2 analyti! ! D46 D(6,7,15,14) -34.1012 -59.9932 -0.9338 calculate D2E/DX2 analyti! ! D47 D(11,10,12,6) -112.6507 -112.1916 -123.05 calculate D2E/DX2 analyti! ! D48 D(11,10,12,13) 3.3048 -0.4656 -0.6879 calculate D2E/DX2 analyti! ! D49 D(11,10,12,14) 155.1526 -178.3906 122.0509 calculate D2E/DX2 analyti! ! D50 D(22,10,12,6) 62.1365 67.8581 57.2114 calculate D2E/DX2 analyti! ! D51 D(22,10,12,13) 178.092 179.5841 179.5734 calculate D2E/DX2 analyti! ! D52 D(22,10,12,14) -30.0602 1.6591 -57.6878 calculate D2E/DX2 analyti! ! D53 D(11,10,22,20) -178.1418 -172.5227 -179.6557 calculate D2E/DX2 analyti! ! D54 D(11,10,22,23) 3.2301 7.5248 -0.0527 calculate D2E/DX2 analyti! ! D55 D(12,10,22,20) 7.1057 7.4298 0.0636 calculate D2E/DX2 analyti! ! D56 D(12,10,22,23) -171.5224 -172.5227 179.6666 calculate D2E/DX2 analyti! ! D57 D(6,12,14,15) 50.754 39.179 60.2548 calculate D2E/DX2 analyti! ! D58 D(6,12,14,16) 166.2495 154.7341 177.7316 calculate D2E/DX2 analyti! ! D59 D(6,12,14,17) -73.353 -82.7237 -61.2652 calculate D2E/DX2 analyti! ! D60 D(10,12,14,15) 141.4862 103.8353 176.5565 calculate D2E/DX2 analyti! ! D61 D(10,12,14,16) -103.0183 -140.6097 -65.9668 calculate D2E/DX2 analyti! ! D62 D(10,12,14,17) 17.3792 -18.0674 55.0364 calculate D2E/DX2 analyti! ! D63 D(13,12,14,15) -65.3406 -74.2032 -60.1478 calculate D2E/DX2 analyti! ! D64 D(13,12,14,16) 50.1549 41.3519 57.3289 calculate D2E/DX2 analyti! ! D65 D(13,12,14,17) 170.5524 163.8941 178.3321 calculate D2E/DX2 analyti! ! D66 D(12,14,15,7) -23.2098 -16.5345 -30.8413 calculate D2E/DX2 analyti! ! D67 D(16,14,15,7) -139.9012 -133.8386 -149.1199 calculate D2E/DX2 analyti! ! D68 D(17,14,15,7) 101.9538 108.5778 90.4523 calculate D2E/DX2 analyti! ! D69 D(12,14,17,18) 135.582 147.7835 121.0146 calculate D2E/DX2 analyti! ! D70 D(12,14,17,19) -106.4905 -96.0081 -120.1563 calculate D2E/DX2 analyti! ! D71 D(12,14,17,20) 14.51 24.9734 0.0353 calculate D2E/DX2 analyti! ! D72 D(15,14,17,18) 13.0003 26.8021 0.0408 calculate D2E/DX2 analyti! ! D73 D(15,14,17,19) 130.9278 143.0105 118.8698 calculate D2E/DX2 analyti! ! D74 D(15,14,17,20) -108.0716 -96.0081 -120.9385 calculate D2E/DX2 analyti! ! D75 D(16,14,17,18) -104.0218 -89.4063 -118.7956 calculate D2E/DX2 analyti! ! D76 D(16,14,17,19) 13.9056 26.8021 0.0334 calculate D2E/DX2 analyti! ! D77 D(16,14,17,20) 134.9062 147.7835 120.2251 calculate D2E/DX2 analyti! ! D78 D(14,17,20,4) 56.8686 57.3466 61.2097 calculate D2E/DX2 analyti! ! D79 D(14,17,20,21) 171.173 163.8941 -178.3832 calculate D2E/DX2 analyti! ! D80 D(14,17,20,22) -38.1699 -18.0674 -55.0703 calculate D2E/DX2 analyti! ! D81 D(18,17,20,4) -63.9371 -65.1956 -60.3151 calculate D2E/DX2 analyti! ! D82 D(18,17,20,21) 50.3673 41.3519 60.0919 calculate D2E/DX2 analyti! ! D83 D(18,17,20,22) -158.9756 -140.6097 -176.5952 calculate D2E/DX2 analyti! ! D84 D(19,17,20,4) 176.4945 179.2493 -177.7926 calculate D2E/DX2 analyti! ! D85 D(19,17,20,21) -69.2011 -74.2032 -57.3856 calculate D2E/DX2 analyti! ! D86 D(19,17,20,22) 81.456 103.8353 65.9273 calculate D2E/DX2 analyti! ! D87 D(4,20,22,10) -72.7015 -81.598 -57.313 calculate D2E/DX2 analyti! ! D88 D(4,20,22,23) 105.9449 98.3523 123.0565 calculate D2E/DX2 analyti! ! D89 D(17,20,22,10) 27.7432 1.6591 57.6008 calculate D2E/DX2 analyti! ! D90 D(17,20,22,23) -153.6104 -178.3906 -122.0297 calculate D2E/DX2 analyti! ! D91 D(21,20,22,10) 177.5152 179.5841 -179.6505 calculate D2E/DX2 analyti! ! D92 D(21,20,22,23) -3.8383 -0.4656 0.719 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 8 0 -2.058656 1.136406 -2.814682 2 6 0 -2.477821 1.705013 -1.578280 3 8 0 -2.808154 2.876981 -1.613423 4 6 0 -2.145093 0.725973 -0.494162 5 1 0 -2.575797 0.840296 0.517998 6 6 0 -1.577957 -0.431491 -1.131073 7 1 0 -1.500318 -1.459275 -0.725708 8 6 0 -1.564309 -0.181582 -2.605907 9 8 0 -1.069608 -0.732007 -3.573465 10 6 0 0.369154 0.778506 -1.657113 11 1 0 0.837240 0.808601 -2.648497 12 6 0 0.299063 -0.438281 -0.927418 13 1 0 0.776796 -1.341855 -1.358436 14 6 0 0.191393 -0.482122 0.590661 15 1 0 -0.496559 -1.303418 0.871930 16 1 0 1.196641 -0.747659 1.010687 17 6 0 -0.249074 0.838783 1.195396 18 1 0 -1.028273 0.634407 1.975502 19 1 0 0.649812 1.299952 1.685130 20 6 0 -0.810353 1.781517 0.175926 21 1 0 -1.279699 2.688159 0.609714 22 6 0 -0.266981 1.893384 -1.127306 23 1 0 -0.371147 2.824914 -1.696704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.423975 0.000000 3 O 2.243740 1.218139 0.000000 4 C 2.358122 1.498178 2.513808 0.000000 5 H 3.385539 2.269739 2.957200 1.105913 0.000000 6 C 2.350301 2.361017 3.562588 1.437715 2.309235 7 H 3.378330 3.419811 4.615364 2.290121 2.826922 8 C 1.423045 2.334472 3.447750 2.370746 3.438914 9 O 2.246094 3.450057 4.459720 3.572742 4.634740 10 C 2.713359 2.994978 3.807990 2.770677 3.661647 11 H 2.919124 3.597019 4.317229 3.679986 4.655805 12 C 3.405913 3.567690 4.595254 2.741732 3.462486 13 H 4.037601 4.463661 5.542153 3.682434 4.418447 14 C 4.390754 4.075852 5.013865 2.845260 3.067803 15 H 4.688710 4.356556 5.384811 2.949966 3.007326 16 H 5.364710 5.120548 6.005194 3.950107 4.122576 17 C 4.409523 3.662095 4.311914 2.542090 2.423326 18 H 4.925399 3.984564 4.591024 2.711994 2.135776 19 H 5.254603 4.538282 5.032395 3.590301 3.460930 20 C 3.304265 2.421475 2.897071 1.828858 2.029706 21 H 3.839426 2.681303 2.704471 2.411974 2.258955 22 C 2.574948 2.264216 2.767912 2.300223 3.024344 23 H 2.636023 2.388781 2.438985 2.999757 3.701904 6 7 8 9 10 6 C 0.000000 7 H 1.107559 0.000000 8 C 1.495920 2.274147 0.000000 9 O 2.512768 2.970547 1.218140 0.000000 10 C 2.352031 3.061062 2.358020 2.832682 0.000000 11 H 3.110237 3.782136 2.598020 2.620135 1.096746 12 C 1.888047 2.078673 2.520987 2.993509 1.420542 13 H 2.534821 2.366301 2.895374 2.947452 2.179750 14 C 2.469318 2.355746 3.659353 4.358040 2.583267 15 H 2.437560 1.893217 3.807093 4.518454 3.388203 16 H 3.519303 3.285582 4.585089 5.113763 3.182935 17 C 2.965128 3.246123 4.149806 5.087503 2.919357 18 H 3.330030 3.450052 4.684280 5.714878 3.894799 19 H 3.986458 4.248356 5.050769 5.893902 3.394298 20 C 2.682325 3.433908 3.487234 4.521388 2.399437 21 H 3.584901 4.362709 4.319332 5.407463 3.391754 22 C 2.669030 3.594819 2.859162 3.677035 1.388638 23 H 3.518594 4.535651 3.359955 4.081882 2.176556 11 12 13 14 15 11 H 0.000000 12 C 2.192364 0.000000 13 H 2.508460 1.109257 0.000000 14 C 3.546157 1.522524 2.209257 0.000000 15 H 4.316601 2.149215 2.568549 1.107663 0.000000 16 H 3.992586 2.158150 2.478323 1.121363 1.787469 17 C 3.994558 2.537259 3.511360 1.518060 2.180574 18 H 4.989173 3.367406 4.275398 2.156851 2.292543 19 H 4.365418 3.157513 4.032191 2.140981 2.958546 20 C 3.411523 2.715819 3.824756 2.509893 3.178004 21 H 4.316260 3.824904 4.933943 3.495019 4.076119 22 C 2.170272 2.407701 3.407296 2.967246 3.777458 23 H 2.536065 3.418980 4.335223 4.060169 4.863818 16 17 18 19 20 16 H 0.000000 17 C 2.154300 0.000000 18 H 2.791274 1.121377 0.000000 19 H 2.224096 1.122725 1.828452 0.000000 20 C 3.334903 1.497698 2.145187 2.154456 0.000000 21 H 4.254161 2.196680 2.479212 2.608956 1.109260 22 C 3.699772 2.550970 3.433949 3.017029 1.416397 23 H 4.748811 3.510535 4.326111 3.847683 2.188223 21 22 23 21 H 0.000000 22 C 2.162060 0.000000 23 H 2.482687 1.096728 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 8 0 -1.970107 -0.005254 0.053258 2 6 0 -1.271181 -1.169495 -0.375402 3 8 0 -1.700327 -2.232651 0.036177 4 6 0 -0.006329 -0.718858 -1.039941 5 1 0 0.588528 -1.422250 -1.651848 6 6 0 -0.015346 0.718809 -1.032356 7 1 0 0.561925 1.404374 -1.683083 8 6 0 -1.282821 1.164949 -0.374904 9 8 0 -1.722465 2.227008 0.028345 10 6 0 0.326014 0.735652 1.294711 11 1 0 -0.260190 1.327837 2.007827 12 6 0 1.132715 1.374597 0.315465 13 1 0 1.198919 2.481834 0.325074 14 6 0 2.347102 0.705821 -0.313885 15 1 0 2.382382 0.976937 -1.387276 16 1 0 3.271373 1.133400 0.155533 17 6 0 2.363550 -0.800204 -0.123821 18 1 0 2.646009 -1.281740 -1.096358 19 1 0 3.149057 -1.032979 0.643842 20 6 0 1.040481 -1.339639 0.325175 21 1 0 0.980350 -2.447265 0.322664 22 6 0 0.218351 -0.648024 1.248186 23 1 0 -0.490371 -1.194626 1.882026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065306 1.0461765 0.7299644 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -3.722962957180 -0.009928036262 0.100642684025 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.402184153241 -2.210024687086 -0.709406185415 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 9 - 12 -3.213153073926 -4.219098224634 0.068363907841 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.011959393108 -1.358444279549 -1.965204574708 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.112156201662 -2.687662937574 -3.121539553849 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -0.029000213911 1.358351543230 -1.950870254309 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 22 - 22 1.061883485007 2.653882347477 -3.180566598767 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.424179999072 2.201433973405 -0.708465163719 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -3.254987540262 4.208434412710 0.053563885646 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 0.616076647406 1.390181350696 2.446648904660 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -0.491688713194 2.509247512272 3.794243086540 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 36 - 39 2.140520955909 2.597611030712 0.596141945820 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 40 - 40 2.265629088842 4.689987044659 0.614300887493 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 4.435380365765 1.333808282033 -0.593157259214 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 45 - 45 4.502049379482 1.846143403738 -2.621571878866 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 46 - 46 6.181999563910 2.141816227720 0.293913863500 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 4.466462708524 -1.512166308998 -0.233988299790 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 5.000231777474 -2.422137265707 -2.071815951549 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 5.950855918241 -1.952046698798 1.216685245046 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 1.966224621147 -2.531549949051 0.614491448297 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 1.852592917617 -4.624660397860 0.609747349446 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 0.412622675944 -1.224587490747 2.358730505150 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 -0.926666340279 -2.257515238310 3.556513330283 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 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 483.9591282963 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) = -0.335426775348E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9999 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 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= 69 RMS=1.28D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=2.67D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.50D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.15D-04 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.70D-05 Max=3.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.58D-06 Max=6.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.27D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.44D-07 Max=2.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=4.00D-08 Max=5.78D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=7.89D-09 Max=1.38D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.55D-09 Max=2.25D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.60361 -1.44854 -1.44619 -1.35997 -1.21240 Alpha occ. eigenvalues -- -1.20814 -1.18611 -0.96701 -0.89012 -0.87974 Alpha occ. eigenvalues -- -0.83141 -0.80664 -0.68835 -0.65960 -0.65204 Alpha occ. eigenvalues -- -0.64921 -0.63076 -0.59873 -0.58620 -0.56615 Alpha occ. eigenvalues -- -0.55774 -0.54694 -0.53065 -0.52921 -0.52638 Alpha occ. eigenvalues -- -0.47998 -0.47304 -0.45892 -0.45362 -0.44687 Alpha occ. eigenvalues -- -0.42557 -0.42053 -0.37296 -0.35675 Alpha virt. eigenvalues -- -0.00414 0.00452 0.01103 0.04939 0.07657 Alpha virt. eigenvalues -- 0.08096 0.09010 0.10071 0.10882 0.11057 Alpha virt. eigenvalues -- 0.11733 0.12550 0.12755 0.13214 0.13613 Alpha virt. eigenvalues -- 0.13912 0.13971 0.14575 0.15121 0.15228 Alpha virt. eigenvalues -- 0.15580 0.15825 0.17222 0.18414 0.19034 Alpha virt. eigenvalues -- 0.19784 0.23102 0.23323 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.60361 -1.44854 -1.44619 -1.35997 -1.21240 1 1 O 1S 0.33034 0.14447 0.39027 0.55028 0.29692 2 1PX 0.10639 0.02298 0.06054 0.09924 -0.01860 3 1PY -0.00287 0.11278 -0.03643 -0.00037 0.00336 4 1PZ -0.04833 -0.01760 -0.04500 -0.06862 -0.01001 5 2 C 1S 0.31825 -0.23406 0.34612 -0.02173 -0.05940 6 1PX 0.02779 0.02095 -0.12100 0.01053 -0.16636 7 1PY 0.05431 0.15840 -0.07472 0.29199 -0.02445 8 1PZ 0.02954 -0.04845 0.07407 -0.03421 0.05345 9 3 O 1S 0.17000 -0.40642 0.46751 -0.45896 0.14961 10 1PX 0.03679 -0.05691 0.04489 -0.05390 -0.03158 11 1PY 0.07563 -0.11413 0.14644 -0.08092 0.02251 12 1PZ -0.01964 0.04476 -0.05078 0.04504 -0.00517 13 4 C 1S 0.31291 -0.09037 -0.03772 0.06952 -0.29316 14 1PX -0.02738 0.00049 -0.09329 -0.04039 0.02923 15 1PY 0.04722 0.04725 -0.03200 0.05208 0.00656 16 1PZ 0.08029 -0.03084 -0.00660 0.00167 -0.05545 17 5 H 1S 0.08983 -0.04192 -0.02945 0.00068 -0.08822 18 6 C 1S 0.30130 0.06897 -0.08518 0.07062 -0.10325 19 1PX -0.02626 -0.05814 -0.07496 -0.03965 0.05913 20 1PY -0.05452 0.05312 0.00078 -0.05222 0.09531 21 1PZ 0.07253 0.02348 -0.02091 0.00207 0.00161 22 7 H 1S 0.08519 0.02150 -0.04864 0.00169 0.01626 23 8 C 1S 0.29707 0.40998 0.13745 -0.02672 -0.01006 24 1PX 0.02522 -0.09003 -0.08185 0.01570 -0.06244 25 1PY -0.06048 0.16315 -0.03256 -0.29554 -0.03076 26 1PZ 0.02474 0.08102 0.03065 -0.03421 0.02883 27 9 O 1S 0.14941 0.60598 0.13263 -0.46961 -0.02853 28 1PX 0.03245 0.07441 0.00352 -0.05539 -0.01312 29 1PY -0.06791 -0.18094 -0.04937 0.08371 -0.00341 30 1PZ -0.01742 -0.06571 -0.01360 0.04552 0.00569 31 10 C 1S 0.24808 -0.00948 -0.20093 -0.04382 -0.08317 32 1PX 0.01048 -0.02106 -0.05193 -0.01746 0.06136 33 1PY -0.04499 0.03580 0.02473 -0.00384 0.10932 34 1PZ -0.07633 -0.00673 0.04870 0.00501 -0.02542 35 11 H 1S 0.06577 0.01236 -0.04509 -0.01495 -0.02658 36 12 C 1S 0.23623 -0.00093 -0.25090 -0.06561 0.26012 37 1PX -0.03426 -0.02838 -0.01460 -0.01080 0.12712 38 1PY -0.06980 0.01915 0.06554 0.00850 -0.01078 39 1PZ -0.00690 -0.00423 0.00036 -0.00526 -0.05077 40 13 H 1S 0.06199 0.00892 -0.06814 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0.00094 -0.09952 -0.01114 49 1PY 0.29099 -0.11496 -0.01307 0.08213 -0.00693 50 1PZ 0.13254 -0.02487 -0.05281 0.05206 -0.00010 51 18 H 1S 0.05627 -0.14436 -0.05949 0.02444 0.00341 52 19 H 1S -0.24767 -0.09083 -0.00836 -0.00676 0.00445 53 20 C 1S 0.07789 0.06164 0.17766 -0.07424 -0.01140 54 1PX 0.19450 -0.25638 -0.14814 -0.01454 -0.00543 55 1PY -0.13266 -0.03130 -0.02227 -0.27535 0.01395 56 1PZ -0.18146 0.19091 0.14578 -0.04802 0.00816 57 21 H 1S -0.14567 -0.07152 -0.12199 -0.13755 0.01905 58 22 C 1S 0.21780 -0.27234 0.19031 0.15505 -0.02802 59 1PX -0.06737 0.05928 -0.22321 0.28333 0.00943 60 1PY -0.15042 0.25993 0.42013 0.37069 -0.02226 61 1PZ 0.03856 -0.03001 0.28356 -0.22739 -0.01094 62 23 H 1S -0.30193 0.35309 -0.20847 0.27337 0.02156 61 62 V V Eigenvalues -- 0.23102 0.23323 1 1 O 1S -0.03690 0.01079 2 1PX -0.13339 0.04050 3 1PY -0.06952 -0.21189 4 1PZ 0.09699 -0.02844 5 2 C 1S -0.20541 -0.16102 6 1PX 0.24888 0.23951 7 1PY 0.49732 0.13800 8 1PZ -0.21239 -0.17925 9 3 O 1S 0.17723 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0.91305 55 1PY 1.00147 56 1PZ 0.90999 57 21 H 1S 0.85968 58 22 C 1S 1.23141 59 1PX 1.01705 60 1PY 0.95096 61 1PZ 0.99828 62 23 H 1S 0.82708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.278825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.660051 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.278596 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.199676 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.819440 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897001 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.058367 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859676 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.197711 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.827076 Mulliken charges: 1 1 O -0.278825 2 C 0.339949 3 O -0.278596 4 C -0.199676 5 H 0.180560 6 C -0.209887 7 H 0.175512 8 C 0.339229 9 O -0.273167 10 C -0.185719 11 H 0.166095 12 C -0.050433 13 H 0.142034 14 C -0.154733 15 H 0.090198 16 H 0.093421 17 C -0.149587 18 H 0.093456 19 H 0.102999 20 C -0.058367 21 H 0.140324 22 C -0.197711 23 H 0.172924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.278825 2 C 0.339949 3 O -0.278596 4 C -0.019117 6 C -0.034374 8 C 0.339229 9 O -0.273167 10 C -0.019625 12 C 0.091601 14 C 0.028886 17 C 0.046869 20 C 0.081957 22 C -0.024787 APT charges: 1 1 O -0.278825 2 C 0.339949 3 O -0.278596 4 C -0.199676 5 H 0.180560 6 C -0.209887 7 H 0.175512 8 C 0.339229 9 O -0.273167 10 C -0.185719 11 H 0.166095 12 C -0.050433 13 H 0.142034 14 C -0.154733 15 H 0.090198 16 H 0.093421 17 C -0.149587 18 H 0.093456 19 H 0.102999 20 C -0.058367 21 H 0.140324 22 C -0.197711 23 H 0.172924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.278825 2 C 0.339949 3 O -0.278596 4 C -0.019117 6 C -0.034374 8 C 0.339229 9 O -0.273167 10 C -0.019625 12 C 0.091601 14 C 0.028886 17 C 0.046869 20 C 0.081957 22 C -0.024787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9123 Y= 0.0071 Z= -1.7982 Tot= 6.1797 N-N= 4.839591282963D+02 E-N=-8.695741937051D+02 KE=-4.745056690559D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.603607 -1.466315 2 O -1.448541 -1.237076 3 O -1.446194 -1.277221 4 O -1.359969 -1.149530 5 O -1.212396 -1.121052 6 O -1.208136 -1.123693 7 O -1.186112 -1.098478 8 O -0.967008 -0.884578 9 O -0.890124 -0.842358 10 O -0.879744 -0.826421 11 O -0.831414 -0.763820 12 O -0.806644 -0.750752 13 O -0.688354 -0.661325 14 O -0.659605 -0.630755 15 O -0.652040 -0.627316 16 O -0.649210 -0.613255 17 O -0.630759 -0.606307 18 O -0.598734 -0.562970 19 O -0.586201 -0.538015 20 O -0.566148 -0.508259 21 O -0.557738 -0.524527 22 O -0.546939 -0.518334 23 O -0.530646 -0.509357 24 O -0.529212 -0.514491 25 O -0.526383 -0.516909 26 O -0.479984 -0.467056 27 O -0.473039 -0.489442 28 O -0.458916 -0.450669 29 O -0.453617 -0.443689 30 O -0.446871 -0.434014 31 O -0.425572 -0.397404 32 O -0.420533 -0.399064 33 O -0.372960 -0.397502 34 O -0.356754 -0.373328 35 V -0.004140 -0.287699 36 V 0.004516 -0.280343 37 V 0.011026 -0.272736 38 V 0.049392 -0.246235 39 V 0.076575 -0.237289 40 V 0.080962 -0.243088 41 V 0.090105 -0.268643 42 V 0.100714 -0.219311 43 V 0.108818 -0.237665 44 V 0.110575 -0.251621 45 V 0.117326 -0.282044 46 V 0.125495 -0.275704 47 V 0.127551 -0.233961 48 V 0.132142 -0.276533 49 V 0.136128 -0.266737 50 V 0.139115 -0.267927 51 V 0.139712 -0.233388 52 V 0.145747 -0.231121 53 V 0.151209 -0.264439 54 V 0.152280 -0.251899 55 V 0.155799 -0.256680 56 V 0.158254 -0.227564 57 V 0.172216 -0.243891 58 V 0.184141 -0.190736 59 V 0.190341 -0.202372 60 V 0.197839 -0.114884 61 V 0.231017 -0.083218 62 V 0.233233 -0.090949 Total kinetic energy from orbitals=-4.745056690559D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.583 2.321 104.185 -3.873 1.117 57.948 Calling FoFJK, ICntrl= 100147 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 8 -0.016727266 -0.006704108 -0.003730315 2 6 -0.016490259 -0.026730021 -0.027989596 3 8 -0.014228551 0.003466088 -0.001680657 4 6 -0.001360529 0.044604667 0.039470544 5 1 -0.026446871 -0.020631445 -0.010469279 6 6 0.032421824 -0.051584139 -0.011890594 7 1 -0.032453454 -0.001652022 -0.007304752 8 6 -0.023250436 0.021459301 0.005764128 9 8 -0.007432232 -0.006132552 -0.006081435 10 6 0.032417054 0.055087245 0.013096891 11 1 0.000175671 -0.000715853 -0.002389400 12 6 -0.034064193 -0.003890059 0.025095432 13 1 -0.006047962 0.002050231 -0.001783396 14 6 0.029019243 0.010711109 -0.009896983 15 1 -0.003731033 -0.006641870 0.006743943 16 1 0.002197648 -0.001122618 0.000518224 17 6 0.012875272 -0.000690166 -0.000888816 18 1 0.001584250 0.002587864 0.003050363 19 1 -0.002292549 0.003541210 0.002103580 20 6 -0.026823952 -0.023922403 0.010075232 21 1 -0.000219748 0.000649230 -0.000424420 22 6 0.096332342 0.002430977 -0.019852169 23 1 0.004545731 0.003829333 -0.001536527 ------------------------------------------------------------------- Cartesian Forces: Max 0.096332342 RMS 0.021479114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059431178 RMS 0.014082130 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 -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00892 -0.00581 0.00229 0.00702 0.00965 Eigenvalues --- 0.01280 0.01327 0.01519 0.01964 0.02097 Eigenvalues --- 0.02276 0.02457 0.02546 0.03055 0.03549 Eigenvalues --- 0.03747 0.03838 0.03904 0.04014 0.04167 Eigenvalues --- 0.05040 0.05220 0.05495 0.05734 0.06374 Eigenvalues --- 0.07205 0.07714 0.08530 0.10566 0.10920 Eigenvalues --- 0.11294 0.11374 0.11398 0.13485 0.14352 Eigenvalues --- 0.15766 0.15903 0.17930 0.22929 0.27065 Eigenvalues --- 0.28973 0.30272 0.31877 0.32106 0.32367 Eigenvalues --- 0.33333 0.34394 0.34680 0.34904 0.35751 Eigenvalues --- 0.36112 0.36657 0.38611 0.39038 0.40374 Eigenvalues --- 0.42071 0.44933 0.51125 0.55063 0.58882 Eigenvalues --- 0.71590 1.17667 1.188111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 R11 D80 D74 1 0.29994 0.25794 0.21747 0.21227 -0.20082 D77 D66 D46 D30 D86 1 -0.19279 -0.18988 0.18012 -0.17998 0.17563 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00381 0.00381 0.05984 0.00229 2 R2 0.00359 0.00359 -0.00168 -0.00581 3 R3 0.00108 0.00108 -0.00813 -0.00892 4 R4 0.00205 0.00205 -0.00150 0.00702 5 R5 0.01024 0.01024 -0.00176 0.00965 6 R6 0.06101 0.06101 0.00111 0.01280 7 R7 -0.18583 -0.18583 0.00060 0.01327 8 R8 0.00731 0.00731 0.00259 0.01519 9 R9 0.00161 0.00161 -0.00176 0.01964 10 R10 -0.21264 -0.21264 -0.00184 0.02097 11 R11 0.35068 0.35068 0.00183 0.02276 12 R12 0.00108 0.00108 -0.00342 0.02457 13 R13 -0.00199 -0.00199 -0.00128 0.02546 14 R14 0.05203 0.05203 -0.00089 0.03055 15 R15 -0.03940 -0.03940 0.00229 0.03549 16 R16 0.00597 0.00597 0.00018 0.03747 17 R17 0.02449 0.02449 -0.00416 0.03838 18 R18 -0.00517 -0.00517 0.00503 0.03904 19 R19 -0.00138 -0.00138 0.00752 0.04014 20 R20 0.00258 0.00258 0.00284 0.04167 21 R21 -0.00137 -0.00137 -0.00066 0.05040 22 R22 -0.00222 -0.00222 0.00338 0.05220 23 R23 0.01629 0.01629 -0.00421 0.05495 24 R24 0.00597 0.00597 0.00060 0.05734 25 R25 0.05010 0.05010 0.00521 0.06374 26 R26 -0.00201 -0.00201 -0.00121 0.07205 27 A1 0.01155 0.01155 0.00265 0.07714 28 A2 -0.00316 -0.00316 0.00138 0.08530 29 A3 0.00137 0.00137 0.00590 0.10566 30 A4 -0.00148 -0.00148 0.00028 0.10920 31 A5 -0.00608 -0.00608 -0.00372 0.11294 32 A6 -0.00744 -0.00744 0.00171 0.11374 33 A7 0.06278 0.06278 0.00205 0.11398 34 A8 -0.03575 -0.03575 -0.00182 0.13485 35 A9 0.08003 0.08003 0.00030 0.14352 36 A10 0.01208 0.01208 -0.00148 0.15766 37 A11 -0.03938 -0.03938 -0.00181 0.15903 38 A12 -0.00673 -0.00673 -0.00259 0.17930 39 A13 -0.01125 -0.01125 0.00307 0.22929 40 A14 -0.01381 -0.01381 -0.00388 0.27065 41 A15 0.10597 0.10597 0.00985 0.28973 42 A16 0.06257 0.06257 -0.01092 0.30272 43 A17 -0.05546 -0.05546 0.00389 0.31877 44 A18 0.00102 0.00102 0.00009 0.32106 45 A19 -0.00261 -0.00261 0.00171 0.32367 46 A20 -0.00137 -0.00137 0.00249 0.33333 47 A21 -0.00853 -0.00853 -0.00036 0.34394 48 A22 0.02414 0.02414 -0.00796 0.34680 49 A23 -0.01624 -0.01624 -0.00310 0.34904 50 A24 0.09129 0.09129 0.00169 0.35751 51 A25 -0.01606 -0.01606 0.00428 0.36112 52 A26 0.08373 0.08373 0.00061 0.36657 53 A27 -0.02652 -0.02652 -0.00309 0.38611 54 A28 -0.03853 -0.03853 0.00539 0.39038 55 A29 -0.01263 -0.01263 -0.00931 0.40374 56 A30 0.00853 0.00853 0.01944 0.42071 57 A31 -0.00126 -0.00126 0.02233 0.44933 58 A32 -0.01548 -0.01548 0.01029 0.51125 59 A33 -0.00052 -0.00052 0.01910 0.55063 60 A34 0.00670 0.00670 -0.04524 0.58882 61 A35 0.00260 0.00260 0.05635 0.71590 62 A36 -0.05893 -0.05893 -0.00134 1.17667 63 A37 0.00224 0.00224 0.00836 1.18811 64 A38 -0.00138 -0.00138 0.000001000.00000 65 A39 -0.01138 -0.01138 0.000001000.00000 66 A40 0.00652 0.00652 0.000001000.00000 67 A41 -0.00012 -0.00012 0.000001000.00000 68 A42 0.00462 0.00462 0.000001000.00000 69 A43 0.04455 0.04455 0.000001000.00000 70 A44 0.02059 0.02059 0.000001000.00000 71 A45 0.08744 0.08744 0.000001000.00000 72 A46 -0.01350 -0.01350 0.000001000.00000 73 A47 -0.03640 -0.03640 0.000001000.00000 74 A48 -0.02890 -0.02890 0.000001000.00000 75 A49 -0.01828 -0.01828 0.000001000.00000 76 A50 0.02612 0.02612 0.000001000.00000 77 A51 -0.00786 -0.00786 0.000001000.00000 78 D1 -0.01141 -0.01141 0.000001000.00000 79 D2 0.00317 0.00317 0.000001000.00000 80 D3 -0.00313 -0.00313 0.000001000.00000 81 D4 0.01024 0.01024 0.000001000.00000 82 D5 0.16182 0.16182 0.000001000.00000 83 D6 -0.00156 -0.00156 0.000001000.00000 84 D7 0.03192 0.03192 0.000001000.00000 85 D8 0.18064 0.18064 0.000001000.00000 86 D9 0.01726 0.01726 0.000001000.00000 87 D10 0.05073 0.05073 0.000001000.00000 88 D11 0.17915 0.17915 0.000001000.00000 89 D12 0.00014 0.00014 0.000001000.00000 90 D13 0.06402 0.06402 0.000001000.00000 91 D14 0.00216 0.00216 0.000001000.00000 92 D15 -0.17685 -0.17685 0.000001000.00000 93 D16 -0.11297 -0.11297 0.000001000.00000 94 D17 0.10707 0.10707 0.000001000.00000 95 D18 -0.07193 -0.07193 0.000001000.00000 96 D19 -0.00805 -0.00805 0.000001000.00000 97 D20 -0.01065 -0.01065 0.000001000.00000 98 D21 -0.02350 -0.02350 0.000001000.00000 99 D22 -0.02757 -0.02757 0.000001000.00000 100 D23 0.00232 0.00232 0.000001000.00000 101 D24 -0.01053 -0.01053 0.000001000.00000 102 D25 -0.01460 -0.01460 0.000001000.00000 103 D26 0.00857 0.00857 0.000001000.00000 104 D27 -0.00429 -0.00429 0.000001000.00000 105 D28 -0.00835 -0.00835 0.000001000.00000 106 D29 -0.16164 -0.16164 0.000001000.00000 107 D30 0.03806 0.03806 0.000001000.00000 108 D31 0.00130 0.00130 0.000001000.00000 109 D32 -0.01591 -0.01591 0.000001000.00000 110 D33 -0.16977 -0.16977 0.000001000.00000 111 D34 -0.18699 -0.18699 0.000001000.00000 112 D35 -0.00948 -0.00948 0.000001000.00000 113 D36 -0.02670 -0.02670 0.000001000.00000 114 D37 0.02731 0.02731 0.000001000.00000 115 D38 0.01625 0.01625 0.000001000.00000 116 D39 -0.00668 -0.00668 0.000001000.00000 117 D40 0.03091 0.03091 0.000001000.00000 118 D41 0.01985 0.01985 0.000001000.00000 119 D42 -0.00307 -0.00307 0.000001000.00000 120 D43 0.04441 0.04441 0.000001000.00000 121 D44 0.03335 0.03335 0.000001000.00000 122 D45 0.01042 0.01042 0.000001000.00000 123 D46 0.17266 0.17266 0.000001000.00000 124 D47 -0.02345 -0.02345 0.000001000.00000 125 D48 0.00577 0.00577 0.000001000.00000 126 D49 -0.18100 -0.18100 0.000001000.00000 127 D50 -0.02998 -0.02998 0.000001000.00000 128 D51 -0.00076 -0.00076 0.000001000.00000 129 D52 -0.18753 -0.18753 0.000001000.00000 130 D53 -0.02604 -0.02604 0.000001000.00000 131 D54 -0.02487 -0.02487 0.000001000.00000 132 D55 -0.01766 -0.01766 0.000001000.00000 133 D56 -0.01649 -0.01649 0.000001000.00000 134 D57 0.06828 0.06828 0.000001000.00000 135 D58 0.07152 0.07152 0.000001000.00000 136 D59 0.06405 0.06405 0.000001000.00000 137 D60 0.22890 0.22890 0.000001000.00000 138 D61 0.23214 0.23214 0.000001000.00000 139 D62 0.22467 0.22467 0.000001000.00000 140 D63 0.04785 0.04785 0.000001000.00000 141 D64 0.05109 0.05109 0.000001000.00000 142 D65 0.04362 0.04362 0.000001000.00000 143 D66 -0.03861 -0.03861 0.000001000.00000 144 D67 -0.04115 -0.04115 0.000001000.00000 145 D68 -0.04764 -0.04764 0.000001000.00000 146 D69 -0.07967 -0.07967 0.000001000.00000 147 D70 -0.07151 -0.07151 0.000001000.00000 148 D71 -0.07370 -0.07370 0.000001000.00000 149 D72 -0.08454 -0.08454 0.000001000.00000 150 D73 -0.07638 -0.07638 0.000001000.00000 151 D74 -0.07857 -0.07857 0.000001000.00000 152 D75 -0.08934 -0.08934 0.000001000.00000 153 D76 -0.08118 -0.08118 0.000001000.00000 154 D77 -0.08338 -0.08338 0.000001000.00000 155 D78 0.00859 0.00859 0.000001000.00000 156 D79 0.05235 0.05235 0.000001000.00000 157 D80 -0.11726 -0.11726 0.000001000.00000 158 D81 0.01327 0.01327 0.000001000.00000 159 D82 0.05703 0.05703 0.000001000.00000 160 D83 -0.11258 -0.11258 0.000001000.00000 161 D84 0.00259 0.00259 0.000001000.00000 162 D85 0.04635 0.04635 0.000001000.00000 163 D86 -0.12326 -0.12326 0.000001000.00000 164 D87 0.06486 0.06486 0.000001000.00000 165 D88 0.06420 0.06420 0.000001000.00000 166 D89 0.16961 0.16961 0.000001000.00000 167 D90 0.16894 0.16894 0.000001000.00000 168 D91 -0.00102 -0.00102 0.000001000.00000 169 D92 -0.00169 -0.00169 0.000001000.00000 RFO step: Lambda0=6.099571157D-02 Lambda=-2.14456891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.02534286 RMS(Int)= 0.00138523 Iteration 2 RMS(Cart)= 0.00148324 RMS(Int)= 0.00042600 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00042600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69092 -0.01021 0.00000 -0.01390 -0.01423 2.67669 R2 2.68917 -0.01046 0.00000 -0.00475 -0.00487 2.68429 R3 2.30195 0.00724 0.00000 -0.00022 -0.00022 2.30173 R4 2.83115 0.01740 0.00000 0.01255 0.01246 2.84361 R5 2.08987 -0.00141 0.00000 -0.00004 -0.00004 2.08983 R6 2.71689 0.02830 0.00000 -0.00147 -0.00168 2.71521 R7 3.45604 0.05943 0.00000 -0.05425 -0.05413 3.40191 R8 2.09298 -0.00625 0.00000 -0.00899 -0.00939 2.08359 R9 2.82688 0.00828 0.00000 -0.01165 -0.01140 2.81548 R10 3.56789 0.05052 0.00000 0.15489 0.15432 3.72221 R11 3.57766 -0.00208 0.00000 -0.21272 -0.21259 3.36507 R12 2.30195 0.00458 0.00000 0.00084 0.00084 2.30279 R13 2.07255 0.00222 0.00000 0.00256 0.00256 2.07511 R14 2.68444 0.03011 0.00000 -0.01387 -0.01372 2.67071 R15 2.62415 -0.03335 0.00000 -0.00211 -0.00179 2.62236 R16 2.09619 -0.00358 0.00000 -0.00505 -0.00505 2.09114 R17 2.87715 -0.01041 0.00000 -0.02337 -0.02332 2.85383 R18 2.09318 0.00646 0.00000 0.00944 0.00984 2.10302 R19 2.11907 0.00243 0.00000 0.00101 0.00101 2.12008 R20 2.86872 -0.00699 0.00000 -0.00497 -0.00481 2.86391 R21 2.11910 0.00055 0.00000 0.00164 0.00164 2.12074 R22 2.12164 0.00054 0.00000 -0.00044 -0.00044 2.12120 R23 2.83024 0.00346 0.00000 0.00364 0.00376 2.83400 R24 2.09620 0.00046 0.00000 -0.00067 -0.00067 2.09553 R25 2.67660 0.04154 0.00000 0.01023 0.01037 2.68698 R26 2.07252 0.00362 0.00000 0.00034 0.00034 2.07286 A1 1.92272 -0.00347 0.00000 -0.00798 -0.00816 1.91456 A2 2.02523 -0.00628 0.00000 0.00552 0.00550 2.03072 A3 1.87757 0.01112 0.00000 0.00885 0.00867 1.88624 A4 2.36004 -0.00314 0.00000 -0.00950 -0.00958 2.35046 A5 2.10393 0.00189 0.00000 0.00855 0.00813 2.11206 A6 1.86831 -0.01162 0.00000 -0.01241 -0.01221 1.85610 A7 1.62087 0.03864 0.00000 0.00708 0.00711 1.62798 A8 2.26829 0.00115 0.00000 -0.00609 -0.00645 2.26184 A9 1.45980 0.00490 0.00000 0.01961 0.01969 1.47949 A10 1.91673 -0.01182 0.00000 0.00569 0.00550 1.92223 A11 2.23014 0.00218 0.00000 0.01484 0.01279 2.24293 A12 1.88164 -0.00993 0.00000 0.00282 0.00216 1.88380 A13 1.92546 -0.00944 0.00000 -0.01228 -0.01260 1.91286 A14 2.11207 0.00026 0.00000 0.01578 0.01372 2.12579 A15 1.45805 0.00333 0.00000 -0.04905 -0.04846 1.40959 A16 1.66883 0.02917 0.00000 -0.02499 -0.02456 1.64427 A17 1.84380 0.00067 0.00000 0.04136 0.04039 1.88419 A18 1.87151 0.01417 0.00000 0.00834 0.00857 1.88008 A19 2.02979 -0.00711 0.00000 -0.00160 -0.00204 2.02775 A20 2.36216 -0.00395 0.00000 0.00026 -0.00016 2.36200 A21 2.10469 -0.00032 0.00000 -0.00293 -0.00293 2.10176 A22 2.11573 -0.00063 0.00000 -0.00719 -0.00714 2.10859 A23 2.05908 0.00063 0.00000 0.01010 0.01005 2.06914 A24 1.56136 0.03668 0.00000 -0.03628 -0.03551 1.52585 A25 1.97054 -0.01322 0.00000 -0.00631 -0.00619 1.96435 A26 1.60815 -0.00487 0.00000 -0.04865 -0.04817 1.55998 A27 2.06791 -0.00442 0.00000 0.01158 0.01031 2.07822 A28 2.14162 -0.00455 0.00000 0.02274 0.02021 2.16183 A29 1.97625 -0.00075 0.00000 0.00987 0.00843 1.98468 A30 1.89490 0.00326 0.00000 -0.00557 -0.00552 1.88938 A31 1.89325 -0.00057 0.00000 0.00839 0.00855 1.90180 A32 1.97432 -0.00112 0.00000 -0.00033 -0.00091 1.97341 A33 1.86093 -0.00425 0.00000 -0.00168 -0.00180 1.85913 A34 1.94315 -0.00073 0.00000 -0.01143 -0.01118 1.93197 A35 1.89330 0.00316 0.00000 0.01111 0.01118 1.90447 A36 1.74776 0.01089 0.00000 0.04592 0.04639 1.79416 A37 1.89669 -0.00108 0.00000 -0.00533 -0.00514 1.89155 A38 1.87431 0.00283 0.00000 0.01507 0.01507 1.88938 A39 1.96631 0.00364 0.00000 0.00261 0.00224 1.96855 A40 1.90470 -0.00133 0.00000 -0.00772 -0.00776 1.89694 A41 1.90482 0.00125 0.00000 -0.00376 -0.00362 1.90120 A42 1.91602 -0.00540 0.00000 -0.00106 -0.00110 1.91492 A43 1.73110 -0.00978 0.00000 0.01010 0.01026 1.74136 A44 1.88201 -0.00922 0.00000 -0.00957 -0.00987 1.87214 A45 1.55924 0.03920 0.00000 0.00958 0.01003 1.56927 A46 1.98980 0.00426 0.00000 0.00038 0.00063 1.99044 A47 2.13205 -0.01676 0.00000 -0.01108 -0.01170 2.12036 A48 2.04607 0.00110 0.00000 0.00482 0.00498 2.05105 A49 2.05260 -0.00205 0.00000 0.00005 -0.00031 2.05229 A50 2.12628 -0.00107 0.00000 -0.00224 -0.00249 2.12378 A51 2.10406 0.00288 0.00000 0.00126 0.00102 2.10508 D1 3.03001 0.00716 0.00000 0.03732 0.03756 3.06756 D2 0.07066 -0.00006 0.00000 0.01705 0.01705 0.08771 D3 -0.07430 0.00455 0.00000 0.00255 0.00262 -0.07167 D4 -3.03659 -0.00901 0.00000 -0.02885 -0.02884 -3.06543 D5 -2.89970 0.02252 0.00000 0.00238 0.00246 -2.89723 D6 -0.03825 -0.00481 0.00000 -0.03081 -0.03079 -0.06904 D7 1.91206 -0.00587 0.00000 -0.02448 -0.02469 1.88737 D8 0.47519 0.01319 0.00000 -0.02668 -0.02650 0.44869 D9 -2.94655 -0.01415 0.00000 -0.05987 -0.05975 -3.00630 D10 -0.99624 -0.01521 0.00000 -0.05354 -0.05366 -1.04989 D11 -2.78167 0.03030 0.00000 -0.07007 -0.07051 -2.85218 D12 -0.00636 0.00767 0.00000 0.03187 0.03171 0.02534 D13 1.79507 0.03261 0.00000 -0.00058 -0.00049 1.79458 D14 0.04401 -0.00070 0.00000 -0.10446 -0.10459 -0.06058 D15 2.81932 -0.02333 0.00000 -0.00252 -0.00237 2.81694 D16 -1.66244 0.00160 0.00000 -0.03498 -0.03457 -1.69701 D17 1.76378 -0.00397 0.00000 -0.07497 -0.07540 1.68839 D18 -1.74409 -0.02660 0.00000 0.02696 0.02682 -1.71728 D19 0.05734 -0.00166 0.00000 -0.00549 -0.00538 0.05196 D20 -3.02411 -0.00312 0.00000 0.01820 0.01829 -3.00583 D21 1.18197 -0.00004 0.00000 0.01663 0.01654 1.19852 D22 -0.88605 -0.01381 0.00000 0.00960 0.00931 -0.87673 D23 1.15723 -0.00113 0.00000 0.01045 0.01068 1.16791 D24 -0.91987 0.00195 0.00000 0.00888 0.00893 -0.91093 D25 -2.98789 -0.01182 0.00000 0.00185 0.00171 -2.98618 D26 -1.11695 -0.00234 0.00000 0.00867 0.00897 -1.10798 D27 3.08913 0.00074 0.00000 0.00710 0.00723 3.09636 D28 1.02111 -0.01303 0.00000 0.00007 0.00000 1.02111 D29 -1.02339 0.00144 0.00000 0.08676 0.08728 -0.93611 D30 2.52738 0.02847 0.00000 -0.02476 -0.02539 2.50199 D31 0.04870 -0.00768 0.00000 -0.02189 -0.02209 0.02661 D32 2.96082 0.00991 0.00000 0.01834 0.01823 2.97905 D33 2.85368 -0.02779 0.00000 0.07180 0.07184 2.92552 D34 -0.51738 -0.01020 0.00000 0.11203 0.11216 -0.40523 D35 -1.93155 -0.00651 0.00000 0.00048 0.00045 -1.93110 D36 0.98057 0.01109 0.00000 0.04072 0.04077 1.02134 D37 -1.08323 0.01180 0.00000 -0.00372 -0.00407 -1.08730 D38 3.08961 0.00205 0.00000 0.00258 0.00260 3.09222 D39 1.05845 0.00859 0.00000 0.01702 0.01738 1.07583 D40 2.96614 0.00956 0.00000 0.00080 0.00070 2.96684 D41 0.85580 -0.00018 0.00000 0.00711 0.00737 0.86317 D42 -1.17537 0.00636 0.00000 0.02154 0.02215 -1.15322 D43 0.86029 0.01128 0.00000 -0.01461 -0.01501 0.84528 D44 -1.25005 0.00153 0.00000 -0.00830 -0.00834 -1.25839 D45 3.00197 0.00807 0.00000 0.00613 0.00644 3.00841 D46 -0.59518 -0.00428 0.00000 -0.07425 -0.07425 -0.66943 D47 -1.96613 0.00004 0.00000 0.00680 0.00661 -1.95952 D48 0.05768 0.00548 0.00000 -0.01934 -0.01934 0.03834 D49 2.70792 -0.01766 0.00000 0.08758 0.08818 2.79610 D50 1.08449 -0.00404 0.00000 0.00622 0.00603 1.09051 D51 3.10829 0.00139 0.00000 -0.01992 -0.01992 3.08837 D52 -0.52465 -0.02174 0.00000 0.08700 0.08760 -0.43705 D53 -3.10916 -0.01264 0.00000 -0.03947 -0.03913 3.13489 D54 0.05638 -0.00119 0.00000 0.00508 0.00514 0.06152 D55 0.12402 -0.00854 0.00000 -0.03913 -0.03879 0.08523 D56 -2.99363 0.00290 0.00000 0.00543 0.00549 -2.98814 D57 0.88582 -0.01389 0.00000 -0.04515 -0.04468 0.84114 D58 2.90160 -0.01748 0.00000 -0.04563 -0.04522 2.85638 D59 -1.28025 -0.01460 0.00000 -0.02603 -0.02566 -1.30592 D60 2.46940 0.02639 0.00000 -0.11853 -0.11887 2.35053 D61 -1.79801 0.02281 0.00000 -0.11900 -0.11941 -1.91741 D62 0.30333 0.02569 0.00000 -0.09941 -0.09985 0.20348 D63 -1.14041 0.00348 0.00000 -0.01645 -0.01621 -1.15662 D64 0.87537 -0.00011 0.00000 -0.01692 -0.01675 0.85862 D65 2.97670 0.00277 0.00000 0.00268 0.00281 2.97951 D66 -0.40509 -0.00076 0.00000 0.00899 0.00926 -0.39583 D67 -2.44174 0.00049 0.00000 0.00286 0.00299 -2.43874 D68 1.77943 -0.00035 0.00000 -0.00325 -0.00327 1.77616 D69 2.36635 0.00050 0.00000 0.05848 0.05846 2.42481 D70 -1.85861 -0.00009 0.00000 0.05477 0.05475 -1.80385 D71 0.25325 -0.00267 0.00000 0.06523 0.06512 0.31837 D72 0.22690 -0.00241 0.00000 0.07469 0.07465 0.30154 D73 2.28512 -0.00300 0.00000 0.07097 0.07094 2.35606 D74 -1.88621 -0.00559 0.00000 0.08143 0.08131 -1.80490 D75 -1.81552 0.00126 0.00000 0.07653 0.07654 -1.73899 D76 0.24270 0.00067 0.00000 0.07282 0.07283 0.31553 D77 2.35456 -0.00192 0.00000 0.08328 0.08320 2.43776 D78 0.99254 0.01628 0.00000 -0.00308 -0.00276 0.98979 D79 2.98753 0.00172 0.00000 -0.00835 -0.00819 2.97935 D80 -0.66619 -0.02084 0.00000 -0.01869 -0.01868 -0.68487 D81 -1.11591 0.01441 0.00000 0.00457 0.00478 -1.11113 D82 0.87908 -0.00016 0.00000 -0.00069 -0.00065 0.87843 D83 -2.77465 -0.02272 0.00000 -0.01104 -0.01115 -2.78579 D84 3.08041 0.01852 0.00000 0.01693 0.01708 3.09749 D85 -1.20779 0.00396 0.00000 0.01167 0.01165 -1.19614 D86 1.42168 -0.01860 0.00000 0.00132 0.00115 1.42283 D87 -1.26888 0.01444 0.00000 -0.01498 -0.01520 -1.28409 D88 1.84909 0.00309 0.00000 -0.05900 -0.05903 1.79006 D89 0.48421 0.02608 0.00000 0.00194 0.00193 0.48614 D90 -2.68101 0.01473 0.00000 -0.04207 -0.04190 -2.72290 D91 3.09822 0.00348 0.00000 -0.01013 -0.01032 3.08790 D92 -0.06699 -0.00788 0.00000 -0.05414 -0.05415 -0.12114 Item Value Threshold Converged? Maximum Force 0.059431 0.000450 NO RMS Force 0.014082 0.000300 NO Maximum Displacement 0.118785 0.001800 NO RMS Displacement 0.025671 0.001200 NO Predicted change in Energy= 7.153068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.039208 1.153170 -2.806943 2 6 0 -2.473673 1.714604 -1.581239 3 8 0 -2.839037 2.875958 -1.617910 4 6 0 -2.143586 0.743684 -0.480016 5 1 0 -2.585807 0.853205 0.527677 6 6 0 -1.597501 -0.421801 -1.118694 7 1 0 -1.465639 -1.434356 -0.702699 8 6 0 -1.556160 -0.164167 -2.585556 9 8 0 -1.074442 -0.729623 -3.551553 10 6 0 0.378201 0.774384 -1.659727 11 1 0 0.816782 0.801003 -2.666089 12 6 0 0.361921 -0.428353 -0.917759 13 1 0 0.829797 -1.333206 -1.350039 14 6 0 0.191552 -0.489953 0.581516 15 1 0 -0.547122 -1.288653 0.815874 16 1 0 1.162308 -0.806936 1.046067 17 6 0 -0.239293 0.831779 1.184991 18 1 0 -1.011922 0.626069 1.972495 19 1 0 0.654763 1.303586 1.672895 20 6 0 -0.817332 1.772711 0.170306 21 1 0 -1.286840 2.676777 0.608368 22 6 0 -0.267304 1.885576 -1.136022 23 1 0 -0.410158 2.799744 -1.725170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.416445 0.000000 3 O 2.240875 1.218022 0.000000 4 C 2.364987 1.504771 2.514965 0.000000 5 H 3.392409 2.280813 2.959594 1.105893 0.000000 6 C 2.350707 2.354963 3.558911 1.436828 2.304979 7 H 3.384097 3.421098 4.615478 2.291954 2.828698 8 C 1.420466 2.319539 3.438673 2.366973 3.433284 9 O 2.242794 3.437183 4.455669 3.570440 4.629221 10 C 2.702490 3.003891 3.843044 2.784254 3.684602 11 H 2.881066 3.583108 4.332335 3.680486 4.666956 12 C 3.440298 3.615669 4.653473 2.800509 3.524312 13 H 4.066427 4.500612 5.590095 3.729801 4.469067 14 C 4.376962 4.079338 5.035007 2.846327 3.085562 15 H 4.616668 4.298523 5.340427 2.891093 2.971001 16 H 5.379351 5.145995 6.055679 3.957561 4.131969 17 C 4.390732 3.663859 4.335158 2.531075 2.436934 18 H 4.916928 3.993826 4.614256 2.703572 2.148535 19 H 5.229633 4.532708 5.050584 3.574811 3.466362 20 C 3.277320 2.411380 2.915847 1.800213 2.025022 21 H 3.814680 2.669968 2.721269 2.378118 2.240367 22 C 2.543234 2.257325 2.797657 2.292312 3.034657 23 H 2.556413 2.335881 2.432441 2.963540 3.687518 6 7 8 9 10 6 C 0.000000 7 H 1.102590 0.000000 8 C 1.489889 2.273043 0.000000 9 O 2.507419 2.960685 1.218582 0.000000 10 C 2.372125 3.032191 2.340895 2.819790 0.000000 11 H 3.117442 3.749823 2.562985 2.589130 1.098101 12 C 1.969708 2.097204 2.555460 3.015090 1.413279 13 H 2.603066 2.387112 2.930178 2.972726 2.177563 14 C 2.469021 2.299431 3.631939 4.329254 2.580030 15 H 2.365857 1.780721 3.721875 4.434524 3.352752 16 H 3.528607 3.218376 4.581693 5.113428 3.230591 17 C 2.953499 3.194161 4.116197 5.056709 2.911531 18 H 3.316079 3.407032 4.657950 5.688314 3.891976 19 H 3.980279 4.199508 5.017657 5.866766 3.385692 20 C 2.661967 3.386401 3.448498 4.492217 2.403118 21 H 3.560961 4.318828 4.283065 5.380857 3.396427 22 C 2.663403 3.556082 2.822011 3.650414 1.387692 23 H 3.486539 4.481862 3.292166 4.029067 2.174368 11 12 13 14 15 11 H 0.000000 12 C 2.185148 0.000000 13 H 2.507390 1.106586 0.000000 14 C 3.550270 1.510181 2.202121 0.000000 15 H 4.283802 2.138214 2.566918 1.112872 0.000000 16 H 4.060167 2.154196 2.475652 1.121898 1.790863 17 C 3.993377 2.524075 3.500928 1.515515 2.174221 18 H 4.989110 3.369395 4.274333 2.151436 2.284725 19 H 4.370997 3.129993 4.015151 2.149989 2.983071 20 C 3.414627 2.723822 3.830300 2.511292 3.140337 21 H 4.320396 3.832664 4.939178 3.494931 4.039168 22 C 2.166251 2.407869 3.407344 2.967090 3.736833 23 H 2.526990 3.415938 4.331223 4.062630 4.815668 16 17 18 19 20 16 H 0.000000 17 C 2.160827 0.000000 18 H 2.763883 1.122245 0.000000 19 H 2.259383 1.122492 1.823905 0.000000 20 C 3.367567 1.499689 2.144886 2.155207 0.000000 21 H 4.280907 2.198606 2.478271 2.605513 1.108906 22 C 3.748990 2.549191 3.435650 3.013127 1.421887 23 H 4.812541 3.517260 4.331248 3.862563 2.193950 21 22 23 21 H 0.000000 22 C 2.169873 0.000000 23 H 2.495815 1.096908 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 8 0 -1.958328 0.076288 0.073672 2 6 0 -1.327802 -1.117829 -0.353926 3 8 0 -1.821086 -2.160103 0.038395 4 6 0 -0.034361 -0.747322 -1.027775 5 1 0 0.519062 -1.481965 -1.641795 6 6 0 0.009807 0.688538 -1.056558 7 1 0 0.650593 1.343535 -1.669810 8 6 0 -1.216095 1.198862 -0.380908 9 8 0 -1.609728 2.290304 -0.008417 10 6 0 0.360880 0.745863 1.288743 11 1 0 -0.224693 1.370489 1.976328 12 6 0 1.229764 1.340271 0.345833 13 1 0 1.339241 2.441374 0.334889 14 6 0 2.367405 0.610100 -0.327419 15 1 0 2.342871 0.852213 -1.413358 16 1 0 3.339727 1.007938 0.066243 17 6 0 2.320899 -0.889283 -0.111841 18 1 0 2.590245 -1.394079 -1.077278 19 1 0 3.089668 -1.157400 0.660879 20 6 0 0.970915 -1.371172 0.329059 21 1 0 0.865426 -2.475025 0.336362 22 6 0 0.182427 -0.629796 1.251236 23 1 0 -0.582038 -1.128386 1.859683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3086066 1.0464966 0.7311933 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 484.2523821390 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.005456 0.000097 0.022261 Ang= 2.63 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) = 0.385562140258E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0001 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 8 -0.016956399 -0.006583768 -0.005605471 2 6 -0.022155333 -0.023713626 -0.021637662 3 8 -0.013202990 0.004668447 -0.001574689 4 6 -0.000970887 0.038868826 0.033170875 5 1 -0.026332892 -0.019480785 -0.010464387 6 6 0.021246275 -0.042173466 -0.013220563 7 1 -0.033505527 -0.004395746 -0.009428038 8 6 -0.024615738 0.012991152 0.003804275 9 8 -0.005947365 -0.006144960 -0.006946219 10 6 0.034166137 0.050522498 0.012586637 11 1 0.000886394 -0.000581782 -0.001930789 12 6 -0.026117111 -0.004639224 0.018652268 13 1 -0.005053969 0.001221052 -0.002497995 14 6 0.028739184 0.009008941 -0.002934860 15 1 -0.000272662 -0.005955716 0.009453036 16 1 0.001893244 -0.000245633 0.000688976 17 6 0.011113169 0.001967090 0.001839205 18 1 0.001567424 0.002568182 0.002988780 19 1 -0.001507775 0.002660946 0.001231920 20 6 -0.020868788 -0.023517667 0.005179129 21 1 0.000776581 0.001590226 -0.000305155 22 6 0.090798587 0.006436302 -0.012193101 23 1 0.006320444 0.004928710 -0.000856170 ------------------------------------------------------------------- Cartesian Forces: Max 0.090798587 RMS 0.019453874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065779408 RMS 0.014406344 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 --- -0.00816 -0.00517 -0.00024 0.00702 0.00960 Eigenvalues --- 0.01268 0.01331 0.01517 0.01968 0.02094 Eigenvalues --- 0.02275 0.02469 0.02543 0.03056 0.03546 Eigenvalues --- 0.03749 0.03838 0.03895 0.04015 0.04162 Eigenvalues --- 0.05033 0.05211 0.05485 0.05728 0.06374 Eigenvalues --- 0.07201 0.07713 0.08528 0.10506 0.10910 Eigenvalues --- 0.11282 0.11367 0.11381 0.13474 0.14344 Eigenvalues --- 0.15753 0.15886 0.17912 0.22943 0.27056 Eigenvalues --- 0.28964 0.30283 0.31858 0.32105 0.32364 Eigenvalues --- 0.33332 0.34392 0.34679 0.34906 0.35742 Eigenvalues --- 0.36105 0.36654 0.38604 0.39029 0.40362 Eigenvalues --- 0.42084 0.44975 0.51113 0.55057 0.58911 Eigenvalues --- 0.71639 1.17666 1.188131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D66 D30 D67 D46 1 0.37823 -0.24758 -0.23568 -0.20921 0.20603 D63 D68 D64 D74 D77 1 0.19542 -0.18854 0.17630 -0.16563 -0.15780 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00362 0.00362 0.05789 -0.00024 2 R2 0.00433 0.00433 -0.00391 -0.00517 3 R3 0.00114 0.00114 -0.00350 -0.00816 4 R4 0.00470 0.00470 0.00015 0.00702 5 R5 0.01126 0.01126 -0.00047 0.00960 6 R6 0.06531 0.06531 0.00151 0.01268 7 R7 -0.21456 -0.21456 -0.00007 0.01331 8 R8 0.00708 0.00708 0.00248 0.01517 9 R9 -0.00169 -0.00169 -0.00209 0.01968 10 R10 -0.20228 -0.20228 -0.00202 0.02094 11 R11 0.34521 0.34521 0.00112 0.02275 12 R12 0.00134 0.00134 -0.00224 0.02469 13 R13 -0.00172 -0.00172 -0.00103 0.02543 14 R14 0.05434 0.05434 -0.00033 0.03056 15 R15 -0.04374 -0.04374 0.00211 0.03546 16 R16 0.00562 0.00562 -0.00040 0.03749 17 R17 0.02314 0.02314 -0.00352 0.03838 18 R18 -0.00650 -0.00650 0.00385 0.03895 19 R19 -0.00133 -0.00133 0.00702 0.04015 20 R20 0.00131 0.00131 0.00260 0.04162 21 R21 -0.00120 -0.00120 -0.00013 0.05033 22 R22 -0.00252 -0.00252 0.00448 0.05211 23 R23 0.01678 0.01678 -0.00519 0.05485 24 R24 0.00644 0.00644 0.00103 0.05728 25 R25 0.05721 0.05721 0.00638 0.06374 26 R26 -0.00214 -0.00214 -0.00134 0.07201 27 A1 0.01264 0.01264 0.00206 0.07713 28 A2 -0.00439 -0.00439 0.00066 0.08528 29 A3 0.00184 0.00184 0.00685 0.10506 30 A4 -0.00291 -0.00291 0.00078 0.10910 31 A5 -0.01049 -0.01049 -0.00254 0.11282 32 A6 -0.01161 -0.01161 0.00181 0.11367 33 A7 0.06015 0.06015 0.00189 0.11381 34 A8 -0.03389 -0.03389 -0.00213 0.13474 35 A9 0.08185 0.08185 0.00165 0.14344 36 A10 0.01500 0.01500 -0.00048 0.15753 37 A11 -0.02979 -0.02979 -0.00034 0.15886 38 A12 -0.00327 -0.00327 -0.00158 0.17912 39 A13 -0.01547 -0.01547 -0.00094 0.22943 40 A14 -0.00538 -0.00538 -0.00323 0.27056 41 A15 0.09841 0.09841 0.00847 0.28964 42 A16 0.05505 0.05505 -0.01233 0.30283 43 A17 -0.04654 -0.04654 0.00520 0.31858 44 A18 -0.00079 -0.00079 0.00018 0.32105 45 A19 -0.00390 -0.00390 0.00242 0.32364 46 A20 0.00019 0.00019 0.00347 0.33332 47 A21 -0.00961 -0.00961 -0.00025 0.34392 48 A22 0.02513 0.02513 -0.00804 0.34679 49 A23 -0.01679 -0.01679 -0.00442 0.34906 50 A24 0.09035 0.09035 0.00199 0.35742 51 A25 -0.02013 -0.02013 0.00300 0.36105 52 A26 0.08206 0.08206 -0.00011 0.36654 53 A27 -0.02236 -0.02236 -0.00467 0.38604 54 A28 -0.02528 -0.02528 0.00499 0.39029 55 A29 -0.01091 -0.01091 -0.00844 0.40362 56 A30 0.00757 0.00757 0.02027 0.42084 57 A31 -0.00109 -0.00109 0.02525 0.44975 58 A32 -0.01579 -0.01579 0.01038 0.51113 59 A33 -0.00123 -0.00123 0.01667 0.55057 60 A34 0.00785 0.00785 -0.04479 0.58911 61 A35 0.00338 0.00338 0.05990 0.71639 62 A36 -0.05854 -0.05854 -0.00104 1.17666 63 A37 0.00068 0.00068 0.00998 1.18813 64 A38 -0.00253 -0.00253 0.000001000.00000 65 A39 -0.01216 -0.01216 0.000001000.00000 66 A40 0.00846 0.00846 0.000001000.00000 67 A41 -0.00195 -0.00195 0.000001000.00000 68 A42 0.00816 0.00816 0.000001000.00000 69 A43 0.05275 0.05275 0.000001000.00000 70 A44 0.02209 0.02209 0.000001000.00000 71 A45 0.09449 0.09449 0.000001000.00000 72 A46 -0.01759 -0.01759 0.000001000.00000 73 A47 -0.03711 -0.03711 0.000001000.00000 74 A48 -0.03441 -0.03441 0.000001000.00000 75 A49 -0.02035 -0.02035 0.000001000.00000 76 A50 0.02845 0.02845 0.000001000.00000 77 A51 -0.00884 -0.00884 0.000001000.00000 78 D1 -0.01419 -0.01419 0.000001000.00000 79 D2 0.01371 0.01371 0.000001000.00000 80 D3 -0.01010 -0.01010 0.000001000.00000 81 D4 0.01448 0.01448 0.000001000.00000 82 D5 0.15488 0.15488 0.000001000.00000 83 D6 -0.01071 -0.01071 0.000001000.00000 84 D7 0.02350 0.02350 0.000001000.00000 85 D8 0.19018 0.19018 0.000001000.00000 86 D9 0.02459 0.02459 0.000001000.00000 87 D10 0.05880 0.05880 0.000001000.00000 88 D11 0.16704 0.16704 0.000001000.00000 89 D12 0.00501 0.00501 0.000001000.00000 90 D13 0.05987 0.05987 0.000001000.00000 91 D14 -0.01154 -0.01154 0.000001000.00000 92 D15 -0.17357 -0.17357 0.000001000.00000 93 D16 -0.11870 -0.11870 0.000001000.00000 94 D17 0.09887 0.09887 0.000001000.00000 95 D18 -0.06316 -0.06316 0.000001000.00000 96 D19 -0.00829 -0.00829 0.000001000.00000 97 D20 -0.00697 -0.00697 0.000001000.00000 98 D21 -0.01944 -0.01944 0.000001000.00000 99 D22 -0.02016 -0.02016 0.000001000.00000 100 D23 0.00694 0.00694 0.000001000.00000 101 D24 -0.00553 -0.00553 0.000001000.00000 102 D25 -0.00624 -0.00624 0.000001000.00000 103 D26 0.00771 0.00771 0.000001000.00000 104 D27 -0.00476 -0.00476 0.000001000.00000 105 D28 -0.00548 -0.00548 0.000001000.00000 106 D29 -0.15356 -0.15356 0.000001000.00000 107 D30 0.02883 0.02883 0.000001000.00000 108 D31 0.00238 0.00238 0.000001000.00000 109 D32 -0.02963 -0.02963 0.000001000.00000 110 D33 -0.15101 -0.15101 0.000001000.00000 111 D34 -0.18303 -0.18303 0.000001000.00000 112 D35 -0.00123 -0.00123 0.000001000.00000 113 D36 -0.03325 -0.03325 0.000001000.00000 114 D37 0.02775 0.02775 0.000001000.00000 115 D38 0.01506 0.01506 0.000001000.00000 116 D39 -0.00653 -0.00653 0.000001000.00000 117 D40 0.02860 0.02860 0.000001000.00000 118 D41 0.01591 0.01591 0.000001000.00000 119 D42 -0.00568 -0.00568 0.000001000.00000 120 D43 0.04340 0.04340 0.000001000.00000 121 D44 0.03071 0.03071 0.000001000.00000 122 D45 0.00912 0.00912 0.000001000.00000 123 D46 0.17121 0.17121 0.000001000.00000 124 D47 -0.01684 -0.01684 0.000001000.00000 125 D48 0.00855 0.00855 0.000001000.00000 126 D49 -0.17859 -0.17859 0.000001000.00000 127 D50 -0.03117 -0.03117 0.000001000.00000 128 D51 -0.00577 -0.00577 0.000001000.00000 129 D52 -0.19291 -0.19291 0.000001000.00000 130 D53 -0.03934 -0.03934 0.000001000.00000 131 D54 -0.02671 -0.02671 0.000001000.00000 132 D55 -0.02306 -0.02306 0.000001000.00000 133 D56 -0.01042 -0.01042 0.000001000.00000 134 D57 0.06702 0.06702 0.000001000.00000 135 D58 0.06906 0.06906 0.000001000.00000 136 D59 0.06211 0.06211 0.000001000.00000 137 D60 0.23247 0.23247 0.000001000.00000 138 D61 0.23452 0.23452 0.000001000.00000 139 D62 0.22756 0.22756 0.000001000.00000 140 D63 0.05218 0.05218 0.000001000.00000 141 D64 0.05423 0.05423 0.000001000.00000 142 D65 0.04727 0.04727 0.000001000.00000 143 D66 -0.04069 -0.04069 0.000001000.00000 144 D67 -0.04258 -0.04258 0.000001000.00000 145 D68 -0.05017 -0.05017 0.000001000.00000 146 D69 -0.07454 -0.07454 0.000001000.00000 147 D70 -0.06551 -0.06551 0.000001000.00000 148 D71 -0.06483 -0.06483 0.000001000.00000 149 D72 -0.07896 -0.07896 0.000001000.00000 150 D73 -0.06993 -0.06993 0.000001000.00000 151 D74 -0.06925 -0.06925 0.000001000.00000 152 D75 -0.08405 -0.08405 0.000001000.00000 153 D76 -0.07502 -0.07502 0.000001000.00000 154 D77 -0.07434 -0.07434 0.000001000.00000 155 D78 0.00489 0.00489 0.000001000.00000 156 D79 0.05354 0.05354 0.000001000.00000 157 D80 -0.13279 -0.13279 0.000001000.00000 158 D81 0.01320 0.01320 0.000001000.00000 159 D82 0.06185 0.06185 0.000001000.00000 160 D83 -0.12448 -0.12448 0.000001000.00000 161 D84 -0.00071 -0.00071 0.000001000.00000 162 D85 0.04794 0.04794 0.000001000.00000 163 D86 -0.13840 -0.13840 0.000001000.00000 164 D87 0.06517 0.06517 0.000001000.00000 165 D88 0.05422 0.05422 0.000001000.00000 166 D89 0.18184 0.18184 0.000001000.00000 167 D90 0.17089 0.17089 0.000001000.00000 168 D91 -0.00594 -0.00594 0.000001000.00000 169 D92 -0.01689 -0.01689 0.000001000.00000 RFO step: Lambda0=5.776531766D-02 Lambda=-1.88572942D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.03319189 RMS(Int)= 0.00318826 Iteration 2 RMS(Cart)= 0.00321034 RMS(Int)= 0.00067430 Iteration 3 RMS(Cart)= 0.00001202 RMS(Int)= 0.00067421 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67669 -0.00619 0.00000 -0.01287 -0.01308 2.66361 R2 2.68429 -0.00715 0.00000 -0.00614 -0.00620 2.67809 R3 2.30173 0.00846 0.00000 -0.00029 -0.00029 2.30144 R4 2.84361 0.01646 0.00000 0.00984 0.00977 2.85337 R5 2.08983 -0.00093 0.00000 -0.00131 -0.00131 2.08852 R6 2.71521 0.02761 0.00000 -0.00206 -0.00265 2.71256 R7 3.40191 0.06578 0.00000 -0.02691 -0.02729 3.37462 R8 2.08359 -0.00524 0.00000 -0.00730 -0.00921 2.07439 R9 2.81548 0.00839 0.00000 -0.00858 -0.00840 2.80708 R10 3.72221 0.06029 0.00000 0.13304 0.13335 3.85556 R11 3.36507 0.00235 0.00000 -0.23209 -0.23185 3.13322 R12 2.30279 0.00601 0.00000 0.00063 0.00063 2.30342 R13 2.07511 0.00211 0.00000 0.00218 0.00218 2.07729 R14 2.67071 0.02569 0.00000 -0.01356 -0.01337 2.65734 R15 2.62236 -0.02766 0.00000 0.00038 0.00078 2.62314 R16 2.09114 -0.00216 0.00000 -0.00416 -0.00416 2.08698 R17 2.85383 -0.00654 0.00000 -0.01885 -0.01913 2.83470 R18 2.10302 0.00460 0.00000 0.01069 0.01171 2.11473 R19 2.12008 0.00199 0.00000 -0.00048 -0.00048 2.11960 R20 2.86391 -0.00671 0.00000 -0.00479 -0.00442 2.85949 R21 2.12074 0.00055 0.00000 0.00190 0.00190 2.12263 R22 2.12120 0.00045 0.00000 -0.00053 -0.00053 2.12067 R23 2.83400 0.00464 0.00000 0.00285 0.00316 2.83716 R24 2.09553 0.00085 0.00000 -0.00131 -0.00131 2.09422 R25 2.68698 0.03694 0.00000 0.00610 0.00629 2.69327 R26 2.07286 0.00374 0.00000 0.00057 0.00057 2.07343 A1 1.91456 -0.00253 0.00000 -0.00940 -0.00945 1.90511 A2 2.03072 -0.00499 0.00000 0.00657 0.00638 2.03710 A3 1.88624 0.00928 0.00000 0.00914 0.00889 1.89513 A4 2.35046 -0.00293 0.00000 -0.00892 -0.00919 2.34127 A5 2.11206 -0.00064 0.00000 0.01058 0.01028 2.12234 A6 1.85610 -0.01033 0.00000 -0.01076 -0.01060 1.84550 A7 1.62798 0.03937 0.00000 0.00393 0.00415 1.63214 A8 2.26184 0.00132 0.00000 -0.00943 -0.00970 2.25214 A9 1.47949 0.00361 0.00000 0.01785 0.01775 1.49723 A10 1.92223 -0.01135 0.00000 0.00660 0.00643 1.92866 A11 2.24293 0.00200 0.00000 0.01366 0.01126 2.25419 A12 1.88380 -0.00817 0.00000 -0.00011 -0.00040 1.88340 A13 1.91286 -0.01071 0.00000 -0.01395 -0.01419 1.89867 A14 2.12579 0.00089 0.00000 0.00652 0.00590 2.13169 A15 1.40959 0.00257 0.00000 -0.04530 -0.04507 1.36452 A16 1.64427 0.03061 0.00000 -0.01134 -0.01081 1.63346 A17 1.88419 0.00054 0.00000 0.01034 0.00744 1.89164 A18 1.88008 0.01174 0.00000 0.00967 0.00962 1.88970 A19 2.02775 -0.00595 0.00000 0.00039 -0.00019 2.02756 A20 2.36200 -0.00335 0.00000 -0.00191 -0.00252 2.35948 A21 2.10176 0.00004 0.00000 -0.00241 -0.00230 2.09947 A22 2.10859 -0.00012 0.00000 -0.00666 -0.00651 2.10208 A23 2.06914 -0.00017 0.00000 0.00924 0.00900 2.07813 A24 1.52585 0.03751 0.00000 -0.03394 -0.03337 1.49249 A25 1.96435 -0.01321 0.00000 0.00029 0.00092 1.96527 A26 1.55998 -0.00601 0.00000 -0.04973 -0.04974 1.51024 A27 2.07822 -0.00372 0.00000 0.00574 0.00487 2.08309 A28 2.16183 -0.00230 0.00000 0.01891 0.01643 2.17826 A29 1.98468 -0.00154 0.00000 0.00746 0.00626 1.99094 A30 1.88938 0.00419 0.00000 -0.00313 -0.00408 1.88531 A31 1.90180 -0.00056 0.00000 0.01373 0.01485 1.91666 A32 1.97341 -0.00227 0.00000 -0.00495 -0.00692 1.96649 A33 1.85913 -0.00458 0.00000 0.00057 -0.00016 1.85897 A34 1.93197 -0.00012 0.00000 -0.02127 -0.01915 1.91282 A35 1.90447 0.00315 0.00000 0.01571 0.01570 1.92018 A36 1.79416 0.01309 0.00000 0.05837 0.05781 1.85197 A37 1.89155 -0.00100 0.00000 -0.00634 -0.00588 1.88567 A38 1.88938 0.00176 0.00000 0.01980 0.01972 1.90910 A39 1.96855 0.00410 0.00000 0.00070 0.00004 1.96859 A40 1.89694 -0.00095 0.00000 -0.00930 -0.00938 1.88756 A41 1.90120 0.00104 0.00000 -0.00306 -0.00297 1.89824 A42 1.91492 -0.00506 0.00000 -0.00224 -0.00209 1.91283 A43 1.74136 -0.01031 0.00000 0.00791 0.00773 1.74909 A44 1.87214 -0.00878 0.00000 -0.01007 -0.01044 1.86170 A45 1.56927 0.04073 0.00000 0.00400 0.00461 1.57388 A46 1.99044 0.00328 0.00000 0.00312 0.00350 1.99394 A47 2.12036 -0.01597 0.00000 -0.01401 -0.01457 2.10579 A48 2.05105 0.00045 0.00000 0.00908 0.00924 2.06029 A49 2.05229 -0.00183 0.00000 0.00053 -0.00002 2.05226 A50 2.12378 -0.00148 0.00000 -0.00442 -0.00451 2.11928 A51 2.10508 0.00267 0.00000 0.00136 0.00124 2.10632 D1 3.06756 0.00689 0.00000 0.04933 0.04975 3.11732 D2 0.08771 0.00024 0.00000 0.01590 0.01589 0.10360 D3 -0.07167 0.00458 0.00000 0.00219 0.00221 -0.06946 D4 -3.06543 -0.00857 0.00000 -0.04227 -0.04248 -3.10791 D5 -2.89723 0.02231 0.00000 0.00130 0.00144 -2.89579 D6 -0.06904 -0.00496 0.00000 -0.02840 -0.02834 -0.09737 D7 1.88737 -0.00545 0.00000 -0.02203 -0.02208 1.86529 D8 0.44869 0.01378 0.00000 -0.04367 -0.04347 0.40523 D9 -3.00630 -0.01349 0.00000 -0.07336 -0.07325 -3.07955 D10 -1.04989 -0.01398 0.00000 -0.06699 -0.06699 -1.11688 D11 -2.85218 0.02986 0.00000 -0.05632 -0.05706 -2.90923 D12 0.02534 0.00744 0.00000 0.02886 0.02860 0.05394 D13 1.79458 0.03439 0.00000 0.01034 0.01059 1.80516 D14 -0.06058 -0.00140 0.00000 -0.08459 -0.08496 -0.14554 D15 2.81694 -0.02381 0.00000 0.00059 0.00069 2.81763 D16 -1.69701 0.00313 0.00000 -0.01794 -0.01732 -1.71433 D17 1.68839 -0.00595 0.00000 -0.05857 -0.05950 1.62889 D18 -1.71728 -0.02836 0.00000 0.02661 0.02615 -1.69113 D19 0.05196 -0.00142 0.00000 0.00809 0.00814 0.06010 D20 -3.00583 -0.00579 0.00000 0.01235 0.01245 -2.99338 D21 1.19852 -0.00153 0.00000 0.00904 0.00899 1.20750 D22 -0.87673 -0.01494 0.00000 -0.00030 -0.00063 -0.87737 D23 1.16791 -0.00234 0.00000 0.00180 0.00204 1.16995 D24 -0.91093 0.00192 0.00000 -0.00151 -0.00142 -0.91236 D25 -2.98618 -0.01149 0.00000 -0.01085 -0.01104 -2.99723 D26 -1.10798 -0.00305 0.00000 0.00354 0.00387 -1.10411 D27 3.09636 0.00122 0.00000 0.00023 0.00041 3.09677 D28 1.02111 -0.01220 0.00000 -0.00912 -0.00921 1.01191 D29 -0.93611 0.00219 0.00000 0.11440 0.11356 -0.82255 D30 2.50199 0.02849 0.00000 0.01939 0.01782 2.51982 D31 0.02661 -0.00781 0.00000 -0.02017 -0.02023 0.00638 D32 2.97905 0.00919 0.00000 0.03740 0.03744 3.01649 D33 2.92552 -0.02807 0.00000 0.05951 0.05921 2.98473 D34 -0.40523 -0.01108 0.00000 0.11709 0.11688 -0.28834 D35 -1.93110 -0.00621 0.00000 -0.00088 -0.00091 -1.93201 D36 1.02134 0.01078 0.00000 0.05669 0.05676 1.07809 D37 -1.08730 0.01244 0.00000 -0.01404 -0.01438 -1.10169 D38 3.09222 0.00199 0.00000 -0.00494 -0.00502 3.08720 D39 1.07583 0.00887 0.00000 0.00943 0.00999 1.08582 D40 2.96684 0.01022 0.00000 -0.01290 -0.01248 2.95435 D41 0.86317 -0.00023 0.00000 -0.00380 -0.00312 0.86005 D42 -1.15322 0.00666 0.00000 0.01057 0.01189 -1.14133 D43 0.84528 0.01381 0.00000 -0.02177 -0.02198 0.82329 D44 -1.25839 0.00337 0.00000 -0.01267 -0.01262 -1.27101 D45 3.00841 0.01025 0.00000 0.00170 0.00239 3.01080 D46 -0.66943 -0.00414 0.00000 -0.13234 -0.13306 -0.80249 D47 -1.95952 -0.00036 0.00000 0.00894 0.00830 -1.95122 D48 0.03834 0.00567 0.00000 -0.00960 -0.00925 0.02908 D49 2.79610 -0.01855 0.00000 0.09321 0.09391 2.89001 D50 1.09051 -0.00342 0.00000 0.01071 0.01033 1.10084 D51 3.08837 0.00261 0.00000 -0.00783 -0.00723 3.08114 D52 -0.43705 -0.02161 0.00000 0.09497 0.09593 -0.34112 D53 3.13489 -0.01195 0.00000 -0.02710 -0.02672 3.10817 D54 0.06152 -0.00147 0.00000 0.01511 0.01512 0.07664 D55 0.08523 -0.00888 0.00000 -0.02911 -0.02898 0.05625 D56 -2.98814 0.00160 0.00000 0.01310 0.01286 -2.97528 D57 0.84114 -0.01399 0.00000 -0.08447 -0.08252 0.75863 D58 2.85638 -0.01746 0.00000 -0.07821 -0.07703 2.77935 D59 -1.30592 -0.01535 0.00000 -0.05174 -0.05091 -1.35682 D60 2.35053 0.02730 0.00000 -0.15984 -0.15915 2.19139 D61 -1.91741 0.02383 0.00000 -0.15358 -0.15366 -2.07108 D62 0.20348 0.02594 0.00000 -0.12711 -0.12754 0.07594 D63 -1.15662 0.00381 0.00000 -0.06244 -0.06120 -1.21782 D64 0.85862 0.00035 0.00000 -0.05618 -0.05572 0.80290 D65 2.97951 0.00245 0.00000 -0.02971 -0.02959 2.94991 D66 -0.39583 -0.00119 0.00000 0.06171 0.06397 -0.33186 D67 -2.43874 -0.00024 0.00000 0.04696 0.04877 -2.38997 D68 1.77616 -0.00125 0.00000 0.03933 0.04044 1.81660 D69 2.42481 0.00118 0.00000 0.08655 0.08636 2.51117 D70 -1.80385 0.00047 0.00000 0.08290 0.08275 -1.72111 D71 0.31837 -0.00205 0.00000 0.09431 0.09406 0.41243 D72 0.30154 -0.00257 0.00000 0.10970 0.10993 0.41147 D73 2.35606 -0.00327 0.00000 0.10605 0.10632 2.46238 D74 -1.80490 -0.00579 0.00000 0.11745 0.11763 -1.68727 D75 -1.73899 0.00119 0.00000 0.11193 0.11202 -1.62697 D76 0.31553 0.00048 0.00000 0.10828 0.10841 0.42394 D77 2.43776 -0.00204 0.00000 0.11968 0.11972 2.55748 D78 0.98979 0.01702 0.00000 -0.02917 -0.02852 0.96127 D79 2.97935 0.00227 0.00000 -0.03519 -0.03491 2.94443 D80 -0.68487 -0.02139 0.00000 -0.03564 -0.03532 -0.72020 D81 -1.11113 0.01493 0.00000 -0.01952 -0.01912 -1.13025 D82 0.87843 0.00018 0.00000 -0.02554 -0.02551 0.85292 D83 -2.78579 -0.02348 0.00000 -0.02599 -0.02592 -2.81171 D84 3.09749 0.01844 0.00000 -0.00507 -0.00479 3.09270 D85 -1.19614 0.00369 0.00000 -0.01109 -0.01118 -1.20732 D86 1.42283 -0.01997 0.00000 -0.01154 -0.01159 1.41124 D87 -1.28409 0.01509 0.00000 -0.01254 -0.01283 -1.29692 D88 1.79006 0.00455 0.00000 -0.05450 -0.05458 1.73548 D89 0.48614 0.02642 0.00000 -0.00243 -0.00275 0.48339 D90 -2.72290 0.01588 0.00000 -0.04440 -0.04450 -2.76740 D91 3.08790 0.00255 0.00000 -0.00491 -0.00516 3.08274 D92 -0.12114 -0.00799 0.00000 -0.04687 -0.04691 -0.16805 Item Value Threshold Converged? Maximum Force 0.065779 0.000450 NO RMS Force 0.014406 0.000300 NO Maximum Displacement 0.168143 0.001800 NO RMS Displacement 0.033857 0.001200 NO Predicted change in Energy= 7.677234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.027252 1.171037 -2.799407 2 6 0 -2.474862 1.715877 -1.578936 3 8 0 -2.895807 2.858240 -1.610933 4 6 0 -2.137235 0.750245 -0.468314 5 1 0 -2.584788 0.845292 0.537730 6 6 0 -1.604872 -0.415708 -1.114525 7 1 0 -1.422251 -1.415520 -0.699782 8 6 0 -1.545713 -0.142533 -2.573436 9 8 0 -1.090834 -0.722766 -3.544093 10 6 0 0.392730 0.770359 -1.656810 11 1 0 0.808855 0.791577 -2.674038 12 6 0 0.424323 -0.415778 -0.902167 13 1 0 0.895910 -1.317724 -1.330837 14 6 0 0.178421 -0.497375 0.575346 15 1 0 -0.636099 -1.244616 0.749983 16 1 0 1.091577 -0.894737 1.091425 17 6 0 -0.217357 0.834270 1.175168 18 1 0 -0.973494 0.640957 1.982990 19 1 0 0.682077 1.312931 1.645546 20 6 0 -0.816892 1.771183 0.166787 21 1 0 -1.293482 2.669502 0.607264 22 6 0 -0.264811 1.879480 -1.142686 23 1 0 -0.447844 2.771008 -1.755504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409523 0.000000 3 O 2.239087 1.217872 0.000000 4 C 2.371319 1.509939 2.514886 0.000000 5 H 3.399035 2.291348 2.960650 1.105198 0.000000 6 C 2.352655 2.348662 3.554106 1.435425 2.297891 7 H 3.385960 3.418559 4.611571 2.292448 2.827401 8 C 1.417184 2.303484 3.428382 2.361882 3.425614 9 O 2.240072 3.424085 4.451813 3.567230 4.620821 10 C 2.705990 3.020456 3.895616 2.795291 3.699627 11 H 2.864124 3.582789 4.373306 3.680539 4.672810 12 C 3.482488 3.661591 4.716440 2.847704 3.566280 13 H 4.110414 4.541630 5.647500 3.770997 4.503937 14 C 4.363203 4.071772 5.048846 2.829849 3.072376 15 H 4.513186 4.191590 5.245344 2.777972 2.865337 16 H 5.397508 5.163877 6.106293 3.945121 4.104868 17 C 4.380225 3.668603 4.362672 2.528641 2.451771 18 H 4.925719 4.012091 4.639818 2.715719 2.174120 19 H 5.207514 4.530553 5.078769 3.568409 3.481143 20 C 3.259364 2.408210 2.943446 1.785770 2.029860 21 H 3.793313 2.661678 2.742894 2.356339 2.236079 22 C 2.520478 2.258629 2.845938 2.288213 3.045593 23 H 2.478743 2.292003 2.453779 2.931618 3.678836 6 7 8 9 10 6 C 0.000000 7 H 1.097719 0.000000 8 C 1.485444 2.268549 0.000000 9 O 2.502263 2.946158 1.218918 0.000000 10 C 2.385632 2.998020 2.330480 2.827051 0.000000 11 H 3.117000 3.707667 2.535088 2.580513 1.099255 12 C 2.040277 2.109569 2.597854 3.060999 1.406203 13 H 2.667271 2.404510 2.981048 3.033089 2.172451 14 C 2.458143 2.243009 3.607405 4.316432 2.575966 15 H 2.258761 1.658030 3.617609 4.349506 3.303221 16 H 3.516607 3.130331 4.577370 5.126453 3.288424 17 C 2.954714 3.166822 4.095205 5.045666 2.897653 18 H 3.333133 3.409948 4.658573 5.694045 3.889917 19 H 3.979487 4.168118 4.988109 5.849754 3.359116 20 C 2.654273 3.357451 3.420864 4.479448 2.406313 21 H 3.546835 4.290961 4.253000 5.364915 3.402365 22 C 2.657902 3.520349 2.788600 3.636035 1.388104 23 H 3.450322 4.426176 3.219169 3.977303 2.172303 11 12 13 14 15 11 H 0.000000 12 C 2.178324 0.000000 13 H 2.502183 1.104382 0.000000 14 C 3.552089 1.500057 2.195745 0.000000 15 H 4.237675 2.130978 2.584998 1.119066 0.000000 16 H 4.135492 2.156163 2.466690 1.121646 1.795512 17 C 3.983882 2.507926 3.485757 1.513177 2.162843 18 H 4.988723 3.375605 4.279317 2.145733 2.278053 19 H 4.352779 3.089613 3.978056 2.162454 3.013414 20 C 3.416572 2.732412 3.836394 2.510761 3.076986 21 H 4.325894 3.840337 4.944456 3.492367 3.971503 22 C 2.163638 2.408519 3.406581 2.966063 3.671516 23 H 2.518162 3.412399 4.324783 4.062930 4.736891 16 17 18 19 20 16 H 0.000000 17 C 2.170204 0.000000 18 H 2.723557 1.123249 0.000000 19 H 2.312690 1.122209 1.818333 0.000000 20 C 3.406514 1.501359 2.144883 2.154908 0.000000 21 H 4.315867 2.201961 2.471843 2.611732 1.108212 22 C 3.811473 2.543062 3.435989 2.998635 1.425216 23 H 4.890042 3.520357 4.334716 3.869089 2.197965 21 22 23 21 H 0.000000 22 C 2.178215 0.000000 23 H 2.511589 1.097209 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 8 0 -1.948260 0.129445 0.100878 2 6 0 -1.366264 -1.079393 -0.331266 3 8 0 -1.912206 -2.108069 0.025083 4 6 0 -0.055978 -0.765904 -1.013022 5 1 0 0.468967 -1.516254 -1.631787 6 6 0 0.020194 0.666350 -1.070407 7 1 0 0.701337 1.301514 -1.651438 8 6 0 -1.171927 1.215466 -0.374806 9 8 0 -1.542983 2.327895 -0.042272 10 6 0 0.402539 0.761918 1.282447 11 1 0 -0.177911 1.415837 1.948652 12 6 0 1.315961 1.313500 0.366574 13 1 0 1.464545 2.407576 0.342504 14 6 0 2.370993 0.536521 -0.363756 15 1 0 2.244413 0.726114 -1.459357 16 1 0 3.387149 0.923553 -0.088577 17 6 0 2.292353 -0.950262 -0.093575 18 1 0 2.561094 -1.490670 -1.040900 19 1 0 3.044800 -1.226383 0.691876 20 6 0 0.924801 -1.390660 0.342237 21 1 0 0.783707 -2.489761 0.356497 22 6 0 0.166380 -0.605744 1.258724 23 1 0 -0.644823 -1.056451 1.844114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3116389 1.0421950 0.7305741 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 484.3285753399 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.005390 -0.001660 0.015530 Ang= 1.89 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) = 0.117836795003E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0002 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 8 -0.016253503 -0.006212044 -0.007257199 2 6 -0.027975670 -0.020498996 -0.014768355 3 8 -0.011285358 0.005824302 -0.001474013 4 6 -0.001872180 0.032012781 0.026584686 5 1 -0.025434047 -0.017826635 -0.010144451 6 6 0.010390551 -0.031782423 -0.016306767 7 1 -0.034644811 -0.007986298 -0.012589403 8 6 -0.025996829 0.003915166 0.001949879 9 8 -0.003771863 -0.005657268 -0.007641933 10 6 0.035340860 0.045867215 0.012105451 11 1 0.001495410 -0.000437246 -0.001559659 12 6 -0.018678699 -0.005676223 0.011494379 13 1 -0.003903088 0.000208442 -0.003041872 14 6 0.027493428 0.008138534 0.004665504 15 1 0.004403914 -0.005900933 0.014292024 16 1 0.001834454 0.000890162 0.000621157 17 6 0.008664159 0.004659368 0.005236463 18 1 0.001533392 0.002539058 0.002786672 19 1 -0.000488266 0.001544788 0.000245223 20 6 -0.014290886 -0.022625954 0.001036633 21 1 0.001614415 0.002377888 -0.000286578 22 6 0.083934101 0.010454450 -0.005705455 23 1 0.007890517 0.006171866 -0.000242384 ------------------------------------------------------------------- Cartesian Forces: Max 0.083934101 RMS 0.017715015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070913107 RMS 0.014545112 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 --- -0.00752 -0.00225 -0.00181 0.00734 0.00956 Eigenvalues --- 0.01247 0.01339 0.01513 0.01967 0.02086 Eigenvalues --- 0.02278 0.02492 0.02536 0.03057 0.03537 Eigenvalues --- 0.03746 0.03832 0.03889 0.04001 0.04146 Eigenvalues --- 0.05018 0.05181 0.05444 0.05716 0.06355 Eigenvalues --- 0.07188 0.07710 0.08524 0.10377 0.10871 Eigenvalues --- 0.11243 0.11330 0.11346 0.13438 0.14305 Eigenvalues --- 0.15690 0.15832 0.17865 0.22935 0.27016 Eigenvalues --- 0.28931 0.30277 0.31784 0.32103 0.32354 Eigenvalues --- 0.33323 0.34385 0.34662 0.34902 0.35716 Eigenvalues --- 0.36087 0.36645 0.38574 0.38993 0.40321 Eigenvalues --- 0.42066 0.44977 0.51077 0.55046 0.58884 Eigenvalues --- 0.71583 1.17666 1.188121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D66 D14 D30 D67 1 0.45674 -0.24487 -0.23949 -0.23369 -0.21744 D68 D63 D46 D17 D64 1 -0.20420 0.16843 0.16103 -0.15924 0.15775 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00073 0.00073 0.05881 -0.00225 2 R2 0.00411 0.00411 0.00149 -0.00752 3 R3 0.00126 0.00126 -0.00187 -0.00181 4 R4 0.00977 0.00977 0.00235 0.00734 5 R5 0.01305 0.01305 0.00111 0.00956 6 R6 0.07621 0.07621 0.00212 0.01247 7 R7 -0.26928 -0.26928 -0.00103 0.01339 8 R8 0.00789 0.00789 0.00215 0.01513 9 R9 -0.00678 -0.00678 -0.00229 0.01967 10 R10 -0.18442 -0.18442 -0.00230 0.02086 11 R11 0.31985 0.31985 0.00011 0.02278 12 R12 0.00188 0.00188 -0.00055 0.02492 13 R13 -0.00113 -0.00113 -0.00076 0.02536 14 R14 0.05950 0.05950 0.00041 0.03057 15 R15 -0.05203 -0.05203 0.00201 0.03537 16 R16 0.00496 0.00496 -0.00091 0.03746 17 R17 0.02046 0.02046 -0.00299 0.03832 18 R18 -0.00686 -0.00686 0.00211 0.03889 19 R19 -0.00165 -0.00165 0.00642 0.04001 20 R20 -0.00159 -0.00159 0.00204 0.04146 21 R21 -0.00069 -0.00069 0.00085 0.05018 22 R22 -0.00323 -0.00323 0.00599 0.05181 23 R23 0.01857 0.01857 -0.00577 0.05444 24 R24 0.00723 0.00723 0.00160 0.05716 25 R25 0.07142 0.07142 0.00725 0.06355 26 R26 -0.00235 -0.00235 -0.00147 0.07188 27 A1 0.01247 0.01247 0.00137 0.07710 28 A2 -0.00421 -0.00421 0.00008 0.08524 29 A3 0.00433 0.00433 0.00817 0.10377 30 A4 -0.00596 -0.00596 0.00108 0.10871 31 A5 -0.01385 -0.01385 -0.00149 0.11243 32 A6 -0.01914 -0.01914 -0.00234 0.11330 33 A7 0.06212 0.06212 0.00053 0.11346 34 A8 -0.03632 -0.03632 -0.00232 0.13438 35 A9 0.09451 0.09451 0.00307 0.14305 36 A10 0.02100 0.02100 0.00028 0.15690 37 A11 -0.02049 -0.02049 0.00133 0.15832 38 A12 -0.00112 -0.00112 -0.00075 0.17865 39 A13 -0.02496 -0.02496 -0.00455 0.22935 40 A14 -0.00046 -0.00046 -0.00248 0.27016 41 A15 0.09077 0.09077 0.00649 0.28931 42 A16 0.05005 0.05005 -0.01327 0.30277 43 A17 -0.03960 -0.03960 0.00660 0.31784 44 A18 -0.00001 -0.00001 0.00009 0.32103 45 A19 -0.00539 -0.00539 0.00290 0.32354 46 A20 0.00158 0.00158 0.00401 0.33323 47 A21 -0.01230 -0.01230 -0.00056 0.34385 48 A22 0.02709 0.02709 -0.00796 0.34662 49 A23 -0.01686 -0.01686 -0.00552 0.34902 50 A24 0.09166 0.09166 0.00247 0.35716 51 A25 -0.02626 -0.02626 0.00164 0.36087 52 A26 0.07798 0.07798 -0.00089 0.36645 53 A27 -0.02073 -0.02073 -0.00630 0.38574 54 A28 -0.00915 -0.00915 0.00447 0.38993 55 A29 -0.01061 -0.01061 -0.00753 0.40321 56 A30 0.00711 0.00711 0.02059 0.42066 57 A31 0.00185 0.00185 0.02683 0.44977 58 A32 -0.01825 -0.01825 0.01014 0.51077 59 A33 -0.00116 -0.00116 0.01429 0.55046 60 A34 0.00279 0.00279 -0.04312 0.58884 61 A35 0.00858 0.00858 0.06151 0.71583 62 A36 -0.04874 -0.04874 -0.00066 1.17666 63 A37 -0.00262 -0.00262 0.01127 1.18812 64 A38 0.00112 0.00112 0.000001000.00000 65 A39 -0.01556 -0.01556 0.000001000.00000 66 A40 0.00936 0.00936 0.000001000.00000 67 A41 -0.00401 -0.00401 0.000001000.00000 68 A42 0.01245 0.01245 0.000001000.00000 69 A43 0.06905 0.06905 0.000001000.00000 70 A44 0.02330 0.02330 0.000001000.00000 71 A45 0.11179 0.11179 0.000001000.00000 72 A46 -0.02239 -0.02239 0.000001000.00000 73 A47 -0.04448 -0.04448 0.000001000.00000 74 A48 -0.04096 -0.04096 0.000001000.00000 75 A49 -0.02491 -0.02491 0.000001000.00000 76 A50 0.03230 0.03230 0.000001000.00000 77 A51 -0.01077 -0.01077 0.000001000.00000 78 D1 -0.00783 -0.00783 0.000001000.00000 79 D2 0.03091 0.03091 0.000001000.00000 80 D3 -0.01919 -0.01919 0.000001000.00000 81 D4 0.01111 0.01111 0.000001000.00000 82 D5 0.15951 0.15951 0.000001000.00000 83 D6 -0.02831 -0.02831 0.000001000.00000 84 D7 0.01086 0.01086 0.000001000.00000 85 D8 0.20737 0.20737 0.000001000.00000 86 D9 0.01956 0.01956 0.000001000.00000 87 D10 0.05873 0.05873 0.000001000.00000 88 D11 0.15669 0.15669 0.000001000.00000 89 D12 0.01675 0.01675 0.000001000.00000 90 D13 0.06291 0.06291 0.000001000.00000 91 D14 -0.04367 -0.04367 0.000001000.00000 92 D15 -0.18360 -0.18360 0.000001000.00000 93 D16 -0.13744 -0.13744 0.000001000.00000 94 D17 0.08768 0.08768 0.000001000.00000 95 D18 -0.05226 -0.05226 0.000001000.00000 96 D19 -0.00609 -0.00609 0.000001000.00000 97 D20 -0.00096 -0.00096 0.000001000.00000 98 D21 -0.01555 -0.01555 0.000001000.00000 99 D22 -0.01487 -0.01487 0.000001000.00000 100 D23 0.01343 0.01343 0.000001000.00000 101 D24 -0.00117 -0.00117 0.000001000.00000 102 D25 -0.00048 -0.00048 0.000001000.00000 103 D26 0.00796 0.00796 0.000001000.00000 104 D27 -0.00664 -0.00664 0.000001000.00000 105 D28 -0.00595 -0.00595 0.000001000.00000 106 D29 -0.12807 -0.12807 0.000001000.00000 107 D30 0.02988 0.02988 0.000001000.00000 108 D31 0.00001 0.00001 0.000001000.00000 109 D32 -0.03927 -0.03927 0.000001000.00000 110 D33 -0.13051 -0.13051 0.000001000.00000 111 D34 -0.16978 -0.16978 0.000001000.00000 112 D35 0.00834 0.00834 0.000001000.00000 113 D36 -0.03093 -0.03093 0.000001000.00000 114 D37 0.02651 0.02651 0.000001000.00000 115 D38 0.01320 0.01320 0.000001000.00000 116 D39 -0.00552 -0.00552 0.000001000.00000 117 D40 0.02375 0.02375 0.000001000.00000 118 D41 0.01044 0.01044 0.000001000.00000 119 D42 -0.00827 -0.00827 0.000001000.00000 120 D43 0.03981 0.03981 0.000001000.00000 121 D44 0.02650 0.02650 0.000001000.00000 122 D45 0.00779 0.00779 0.000001000.00000 123 D46 0.15166 0.15166 0.000001000.00000 124 D47 -0.00819 -0.00819 0.000001000.00000 125 D48 0.01119 0.01119 0.000001000.00000 126 D49 -0.17080 -0.17080 0.000001000.00000 127 D50 -0.03318 -0.03318 0.000001000.00000 128 D51 -0.01380 -0.01380 0.000001000.00000 129 D52 -0.19579 -0.19579 0.000001000.00000 130 D53 -0.06275 -0.06275 0.000001000.00000 131 D54 -0.02718 -0.02718 0.000001000.00000 132 D55 -0.03564 -0.03564 0.000001000.00000 133 D56 -0.00008 -0.00008 0.000001000.00000 134 D57 0.04869 0.04869 0.000001000.00000 135 D58 0.05226 0.05226 0.000001000.00000 136 D59 0.05189 0.05189 0.000001000.00000 137 D60 0.21809 0.21809 0.000001000.00000 138 D61 0.22166 0.22166 0.000001000.00000 139 D62 0.22128 0.22128 0.000001000.00000 140 D63 0.04310 0.04310 0.000001000.00000 141 D64 0.04666 0.04666 0.000001000.00000 142 D65 0.04629 0.04629 0.000001000.00000 143 D66 -0.03041 -0.03041 0.000001000.00000 144 D67 -0.03557 -0.03557 0.000001000.00000 145 D68 -0.04660 -0.04660 0.000001000.00000 146 D69 -0.05447 -0.05447 0.000001000.00000 147 D70 -0.04416 -0.04416 0.000001000.00000 148 D71 -0.03801 -0.03801 0.000001000.00000 149 D72 -0.05343 -0.05343 0.000001000.00000 150 D73 -0.04311 -0.04311 0.000001000.00000 151 D74 -0.03696 -0.03696 0.000001000.00000 152 D75 -0.05865 -0.05865 0.000001000.00000 153 D76 -0.04834 -0.04834 0.000001000.00000 154 D77 -0.04219 -0.04219 0.000001000.00000 155 D78 -0.00843 -0.00843 0.000001000.00000 156 D79 0.04930 0.04930 0.000001000.00000 157 D80 -0.17285 -0.17285 0.000001000.00000 158 D81 0.00742 0.00742 0.000001000.00000 159 D82 0.06515 0.06515 0.000001000.00000 160 D83 -0.15699 -0.15699 0.000001000.00000 161 D84 -0.00868 -0.00868 0.000001000.00000 162 D85 0.04905 0.04905 0.000001000.00000 163 D86 -0.17310 -0.17310 0.000001000.00000 164 D87 0.06882 0.06882 0.000001000.00000 165 D88 0.03640 0.03640 0.000001000.00000 166 D89 0.21164 0.21164 0.000001000.00000 167 D90 0.17922 0.17922 0.000001000.00000 168 D91 -0.01340 -0.01340 0.000001000.00000 169 D92 -0.04582 -0.04582 0.000001000.00000 RFO step: Lambda0=5.769686050D-02 Lambda=-1.78159546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.02185245 RMS(Int)= 0.00345485 Iteration 2 RMS(Cart)= 0.00573103 RMS(Int)= 0.00051214 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00051209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66361 -0.00199 0.00000 -0.00721 -0.00758 2.65604 R2 2.67809 -0.00369 0.00000 0.00069 0.00048 2.67857 R3 2.30144 0.00940 0.00000 0.00029 0.00029 2.30173 R4 2.85337 0.01503 0.00000 0.00310 0.00306 2.85643 R5 2.08852 -0.00047 0.00000 -0.00321 -0.00321 2.08531 R6 2.71256 0.02697 0.00000 -0.03069 -0.03059 2.68197 R7 3.37462 0.07091 0.00000 0.05512 0.05566 3.43027 R8 2.07439 -0.00314 0.00000 -0.01100 -0.01070 2.06369 R9 2.80708 0.00820 0.00000 -0.01481 -0.01456 2.79252 R10 3.85556 0.06845 0.00000 0.25110 0.24990 4.10547 R11 3.13322 0.00899 0.00000 -0.07584 -0.07561 3.05761 R12 2.30342 0.00737 0.00000 0.00130 0.00130 2.30472 R13 2.07729 0.00200 0.00000 0.00253 0.00253 2.07982 R14 2.65734 0.02160 0.00000 -0.03948 -0.03915 2.61818 R15 2.62314 -0.02193 0.00000 0.01913 0.01951 2.64264 R16 2.08698 -0.00066 0.00000 -0.00321 -0.00321 2.08377 R17 2.83470 -0.00186 0.00000 -0.02018 -0.02000 2.81469 R18 2.11473 0.00303 0.00000 0.00464 0.00484 2.11957 R19 2.11960 0.00146 0.00000 0.00249 0.00249 2.12209 R20 2.85949 -0.00633 0.00000 0.00236 0.00232 2.86181 R21 2.12263 0.00053 0.00000 -0.00013 -0.00013 2.12251 R22 2.12067 0.00037 0.00000 0.00103 0.00103 2.12170 R23 2.83716 0.00597 0.00000 -0.00187 -0.00197 2.83519 R24 2.09422 0.00112 0.00000 -0.00120 -0.00120 2.09302 R25 2.69327 0.03233 0.00000 -0.01712 -0.01709 2.67617 R26 2.07343 0.00383 0.00000 0.00078 0.00078 2.07421 A1 1.90511 -0.00128 0.00000 -0.00796 -0.00817 1.89694 A2 2.03710 -0.00388 0.00000 0.00414 0.00407 2.04117 A3 1.89513 0.00724 0.00000 -0.00010 -0.00014 1.89499 A4 2.34127 -0.00247 0.00000 -0.00136 -0.00143 2.33984 A5 2.12234 -0.00303 0.00000 0.00337 0.00322 2.12556 A6 1.84550 -0.00897 0.00000 -0.00036 -0.00013 1.84537 A7 1.63214 0.03909 0.00000 -0.00622 -0.00629 1.62585 A8 2.25214 0.00178 0.00000 -0.00409 -0.00412 2.24802 A9 1.49723 0.00212 0.00000 0.00609 0.00609 1.50332 A10 1.92866 -0.01080 0.00000 0.00238 0.00230 1.93096 A11 2.25419 0.00141 0.00000 0.01215 0.01031 2.26451 A12 1.88340 -0.00612 0.00000 0.00561 0.00481 1.88821 A13 1.89867 -0.01185 0.00000 -0.01686 -0.01710 1.88157 A14 2.13169 0.00132 0.00000 -0.00072 -0.00331 2.12838 A15 1.36452 0.00200 0.00000 -0.04751 -0.04724 1.31728 A16 1.63346 0.03122 0.00000 -0.02739 -0.02720 1.60626 A17 1.89164 0.00012 0.00000 0.03622 0.03658 1.92822 A18 1.88970 0.00891 0.00000 0.00266 0.00297 1.89267 A19 2.02756 -0.00491 0.00000 -0.00373 -0.00409 2.02348 A20 2.35948 -0.00249 0.00000 0.00428 0.00393 2.36340 A21 2.09947 0.00040 0.00000 0.00067 0.00070 2.10016 A22 2.10208 0.00043 0.00000 -0.01262 -0.01261 2.08946 A23 2.07813 -0.00099 0.00000 0.01411 0.01374 2.09187 A24 1.49249 0.03742 0.00000 -0.05212 -0.05148 1.44101 A25 1.96527 -0.01289 0.00000 -0.00504 -0.00516 1.96011 A26 1.51024 -0.00641 0.00000 -0.04621 -0.04585 1.46439 A27 2.08309 -0.00341 0.00000 0.01148 0.00988 2.09297 A28 2.17826 0.00041 0.00000 0.01131 0.00738 2.18564 A29 1.99094 -0.00249 0.00000 0.00620 0.00488 1.99583 A30 1.88531 0.00512 0.00000 0.01438 0.01490 1.90021 A31 1.91666 -0.00026 0.00000 -0.00608 -0.00606 1.91059 A32 1.96649 -0.00365 0.00000 0.00125 0.00098 1.96747 A33 1.85897 -0.00502 0.00000 -0.00233 -0.00222 1.85675 A34 1.91282 0.00069 0.00000 -0.00746 -0.00795 1.90487 A35 1.92018 0.00306 0.00000 0.00024 0.00036 1.92054 A36 1.85197 0.01490 0.00000 0.03278 0.03348 1.88545 A37 1.88567 -0.00104 0.00000 0.00282 0.00293 1.88860 A38 1.90910 0.00069 0.00000 0.00188 0.00205 1.91115 A39 1.96859 0.00443 0.00000 0.00645 0.00596 1.97455 A40 1.88756 -0.00051 0.00000 -0.00440 -0.00448 1.88308 A41 1.89824 0.00110 0.00000 0.00165 0.00185 1.90009 A42 1.91283 -0.00479 0.00000 -0.00867 -0.00862 1.90420 A43 1.74909 -0.01016 0.00000 -0.00075 -0.00060 1.74848 A44 1.86170 -0.00831 0.00000 -0.01454 -0.01482 1.84688 A45 1.57388 0.04113 0.00000 -0.00760 -0.00722 1.56666 A46 1.99394 0.00212 0.00000 0.00459 0.00474 1.99868 A47 2.10579 -0.01453 0.00000 -0.00342 -0.00417 2.10161 A48 2.06029 -0.00023 0.00000 0.01042 0.01063 2.07092 A49 2.05226 -0.00181 0.00000 0.00532 0.00475 2.05701 A50 2.11928 -0.00160 0.00000 -0.01077 -0.01048 2.10880 A51 2.10632 0.00250 0.00000 0.00430 0.00454 2.11085 D1 3.11732 0.00618 0.00000 0.01066 0.01067 3.12799 D2 0.10360 0.00053 0.00000 -0.00681 -0.00680 0.09680 D3 -0.06946 0.00431 0.00000 0.02284 0.02276 -0.04670 D4 -3.10791 -0.00758 0.00000 -0.00306 -0.00310 -3.11102 D5 -2.89579 0.02142 0.00000 -0.00939 -0.00953 -2.90532 D6 -0.09737 -0.00482 0.00000 -0.01323 -0.01325 -0.11062 D7 1.86529 -0.00494 0.00000 -0.01284 -0.01292 1.85237 D8 0.40523 0.01428 0.00000 -0.03178 -0.03184 0.37338 D9 -3.07955 -0.01196 0.00000 -0.03562 -0.03556 -3.11510 D10 -1.11688 -0.01208 0.00000 -0.03523 -0.03522 -1.15211 D11 -2.90923 0.02850 0.00000 -0.08180 -0.08243 -2.99167 D12 0.05394 0.00694 0.00000 0.02631 0.02636 0.08030 D13 1.80516 0.03499 0.00000 -0.00885 -0.00885 1.79632 D14 -0.14554 -0.00196 0.00000 -0.08393 -0.08443 -0.22997 D15 2.81763 -0.02352 0.00000 0.02419 0.02437 2.84200 D16 -1.71433 0.00453 0.00000 -0.01098 -0.01084 -1.72517 D17 1.62889 -0.00779 0.00000 -0.07549 -0.07611 1.55277 D18 -1.69113 -0.02935 0.00000 0.03262 0.03268 -1.65844 D19 0.06010 -0.00130 0.00000 -0.00254 -0.00253 0.05757 D20 -2.99338 -0.00832 0.00000 0.00461 0.00464 -2.98874 D21 1.20750 -0.00304 0.00000 0.00530 0.00514 1.21264 D22 -0.87737 -0.01557 0.00000 -0.00059 -0.00121 -0.87857 D23 1.16995 -0.00342 0.00000 0.00076 0.00096 1.17091 D24 -0.91236 0.00186 0.00000 0.00145 0.00146 -0.91089 D25 -2.99723 -0.01068 0.00000 -0.00444 -0.00488 -3.00211 D26 -1.10411 -0.00389 0.00000 0.00209 0.00232 -1.10179 D27 3.09677 0.00139 0.00000 0.00278 0.00282 3.09959 D28 1.01191 -0.01115 0.00000 -0.00311 -0.00353 1.00838 D29 -0.82255 0.00196 0.00000 0.06263 0.06298 -0.75958 D30 2.51982 0.02687 0.00000 -0.05984 -0.05983 2.45998 D31 0.00638 -0.00747 0.00000 -0.03114 -0.03128 -0.02490 D32 3.01649 0.00773 0.00000 0.00114 0.00115 3.01764 D33 2.98473 -0.02711 0.00000 0.06931 0.06889 3.05362 D34 -0.28834 -0.01191 0.00000 0.10159 0.10132 -0.18703 D35 -1.93201 -0.00521 0.00000 -0.00405 -0.00394 -1.93595 D36 1.07809 0.01000 0.00000 0.02823 0.02849 1.10659 D37 -1.10169 0.01223 0.00000 -0.01175 -0.01212 -1.11381 D38 3.08720 0.00160 0.00000 -0.00085 -0.00085 3.08634 D39 1.08582 0.00868 0.00000 0.01290 0.01339 1.09921 D40 2.95435 0.01018 0.00000 -0.01188 -0.01249 2.94186 D41 0.86005 -0.00045 0.00000 -0.00098 -0.00122 0.85883 D42 -1.14133 0.00662 0.00000 0.01277 0.01302 -1.12831 D43 0.82329 0.01542 0.00000 -0.01954 -0.02001 0.80329 D44 -1.27101 0.00479 0.00000 -0.00864 -0.00874 -1.27975 D45 3.01080 0.01187 0.00000 0.00510 0.00550 3.01630 D46 -0.80249 -0.00376 0.00000 -0.04706 -0.04611 -0.84860 D47 -1.95122 -0.00052 0.00000 -0.00307 -0.00334 -1.95456 D48 0.02908 0.00567 0.00000 -0.03726 -0.03758 -0.00849 D49 2.89001 -0.01918 0.00000 0.09273 0.09301 2.98302 D50 1.10084 -0.00251 0.00000 0.02383 0.02359 1.12443 D51 3.08114 0.00368 0.00000 -0.01036 -0.01065 3.07049 D52 -0.34112 -0.02117 0.00000 0.11963 0.11993 -0.22119 D53 3.10817 -0.01110 0.00000 -0.01472 -0.01477 3.09340 D54 0.07664 -0.00186 0.00000 -0.00325 -0.00351 0.07312 D55 0.05625 -0.00910 0.00000 -0.04236 -0.04222 0.01403 D56 -2.97528 0.00014 0.00000 -0.03090 -0.03096 -3.00625 D57 0.75863 -0.01343 0.00000 -0.01486 -0.01520 0.74343 D58 2.77935 -0.01670 0.00000 -0.01287 -0.01283 2.76652 D59 -1.35682 -0.01550 0.00000 -0.01614 -0.01610 -1.37292 D60 2.19139 0.02790 0.00000 -0.11347 -0.11414 2.07725 D61 -2.07108 0.02463 0.00000 -0.11148 -0.11177 -2.18284 D62 0.07594 0.02583 0.00000 -0.11475 -0.11504 -0.03910 D63 -1.21782 0.00404 0.00000 0.01118 0.01075 -1.20708 D64 0.80290 0.00078 0.00000 0.01317 0.01312 0.81601 D65 2.94991 0.00198 0.00000 0.00990 0.00984 2.95975 D66 -0.33186 -0.00074 0.00000 -0.02808 -0.02810 -0.35996 D67 -2.38997 -0.00040 0.00000 -0.02706 -0.02742 -2.41739 D68 1.81660 -0.00154 0.00000 -0.02201 -0.02237 1.79423 D69 2.51117 0.00164 0.00000 0.05090 0.05090 2.56207 D70 -1.72111 0.00083 0.00000 0.04827 0.04834 -1.67277 D71 0.41243 -0.00179 0.00000 0.04291 0.04282 0.45525 D72 0.41147 -0.00293 0.00000 0.03702 0.03690 0.44837 D73 2.46238 -0.00374 0.00000 0.03440 0.03433 2.49672 D74 -1.68727 -0.00636 0.00000 0.02904 0.02882 -1.65845 D75 -1.62697 0.00097 0.00000 0.04410 0.04402 -1.58295 D76 0.42394 0.00016 0.00000 0.04147 0.04146 0.46540 D77 2.55748 -0.00246 0.00000 0.03611 0.03594 2.59342 D78 0.96127 0.01729 0.00000 0.01802 0.01826 0.97952 D79 2.94443 0.00264 0.00000 0.00245 0.00250 2.94693 D80 -0.72020 -0.02173 0.00000 0.02836 0.02821 -0.69198 D81 -1.13025 0.01505 0.00000 0.00928 0.00948 -1.12077 D82 0.85292 0.00040 0.00000 -0.00629 -0.00628 0.84664 D83 -2.81171 -0.02398 0.00000 0.01961 0.01944 -2.79228 D84 3.09270 0.01777 0.00000 0.01860 0.01872 3.11143 D85 -1.20732 0.00312 0.00000 0.00303 0.00297 -1.20435 D86 1.41124 -0.02126 0.00000 0.02894 0.02868 1.43992 D87 -1.29692 0.01509 0.00000 -0.02367 -0.02408 -1.32100 D88 1.73548 0.00566 0.00000 -0.03605 -0.03635 1.69913 D89 0.48339 0.02628 0.00000 -0.02960 -0.02965 0.45374 D90 -2.76740 0.01684 0.00000 -0.04198 -0.04192 -2.80932 D91 3.08274 0.00146 0.00000 -0.00463 -0.00484 3.07790 D92 -0.16805 -0.00798 0.00000 -0.01700 -0.01711 -0.18516 Item Value Threshold Converged? Maximum Force 0.070913 0.000450 NO RMS Force 0.014545 0.000300 NO Maximum Displacement 0.149975 0.001800 NO RMS Displacement 0.023628 0.001200 NO Predicted change in Energy= 4.183933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.032332 1.186831 -2.798291 2 6 0 -2.484566 1.727577 -1.582336 3 8 0 -2.915067 2.866627 -1.610903 4 6 0 -2.162917 0.752874 -0.472693 5 1 0 -2.608629 0.848453 0.532253 6 6 0 -1.656772 -0.407405 -1.114412 7 1 0 -1.423800 -1.389910 -0.698483 8 6 0 -1.556742 -0.127352 -2.561916 9 8 0 -1.099151 -0.711213 -3.529982 10 6 0 0.402382 0.747384 -1.649780 11 1 0 0.793487 0.768133 -2.678328 12 6 0 0.503687 -0.403997 -0.885827 13 1 0 0.971053 -1.307330 -1.311823 14 6 0 0.191035 -0.501260 0.567209 15 1 0 -0.642917 -1.237515 0.710410 16 1 0 1.078915 -0.918047 1.114020 17 6 0 -0.211815 0.828628 1.169316 18 1 0 -0.967997 0.633732 1.976620 19 1 0 0.683494 1.311457 1.644576 20 6 0 -0.805186 1.774002 0.166757 21 1 0 -1.283391 2.670571 0.607456 22 6 0 -0.266028 1.864773 -1.139615 23 1 0 -0.466441 2.738191 -1.773457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405514 0.000000 3 O 2.238488 1.218024 0.000000 4 C 2.369341 1.511559 2.515792 0.000000 5 H 3.396931 2.293412 2.959738 1.103499 0.000000 6 C 2.349060 2.337166 3.542471 1.419237 2.279192 7 H 3.379216 3.409567 4.601576 2.277893 2.815812 8 C 1.417440 2.293730 3.422482 2.346721 3.410651 9 O 2.238027 3.414732 4.447623 3.552768 4.605739 10 C 2.727641 3.049556 3.936772 2.822467 3.719902 11 H 2.859187 3.587110 4.392772 3.688547 4.678533 12 C 3.552414 3.736092 4.786501 2.935950 3.642264 13 H 4.177410 4.607075 5.710806 3.843221 4.567509 14 C 4.372597 4.092322 5.072939 2.862750 3.108225 15 H 4.485411 4.176137 5.234037 2.769797 2.871763 16 H 5.423702 5.193077 6.140102 3.977324 4.130006 17 C 4.380011 3.680366 4.380711 2.551221 2.480112 18 H 4.923262 4.020279 4.652658 2.727849 2.196355 19 H 5.208677 4.541224 5.095718 3.591225 3.505668 20 C 3.262234 2.425241 2.967407 1.815222 2.059765 21 H 3.789659 2.669690 2.760783 2.370200 2.254335 22 C 2.516077 2.266436 2.871103 2.297671 3.052184 23 H 2.430847 2.265104 2.457375 2.917447 3.671018 6 7 8 9 10 6 C 0.000000 7 H 1.092057 0.000000 8 C 1.477736 2.254798 0.000000 9 O 2.497642 2.929747 1.219604 0.000000 10 C 2.420800 2.967817 2.331378 2.813764 0.000000 11 H 3.135521 3.673323 2.517742 2.548697 1.100592 12 C 2.172520 2.173092 2.670426 3.107254 1.385484 13 H 2.784654 2.473525 3.056932 3.092140 2.158577 14 C 2.500209 2.235926 3.603603 4.300655 2.553198 15 H 2.246543 1.618017 3.574305 4.297216 3.256220 16 H 3.565199 3.125924 4.591775 5.133566 3.296960 17 C 2.971715 3.143165 4.079806 5.024129 2.886371 18 H 3.333595 3.385123 4.639416 5.669986 3.878355 19 H 4.005415 4.150663 4.978294 5.834815 3.354099 20 C 2.669294 3.337913 3.409640 4.464144 2.410803 21 H 3.546573 4.267634 4.236510 5.346849 3.411098 22 C 2.664131 3.482527 2.767209 3.611599 1.398427 23 H 3.427244 4.371879 3.165717 3.922255 2.175651 11 12 13 14 15 11 H 0.000000 12 C 2.161233 0.000000 13 H 2.491268 1.102686 0.000000 14 C 3.536639 1.489471 2.188364 0.000000 15 H 4.191589 2.134813 2.588281 1.121630 0.000000 16 H 4.160117 2.143484 2.459245 1.122962 1.797128 17 C 3.977267 2.500983 3.481026 1.514405 2.159951 18 H 4.978898 3.381766 4.282697 2.148954 2.282659 19 H 4.358302 3.062360 3.959928 2.165452 3.021472 20 C 3.414972 2.750411 3.851731 2.515877 3.064494 21 H 4.327709 3.857007 4.958815 3.498009 3.961558 22 C 2.166293 2.409187 3.409144 2.953010 3.631642 23 H 2.507456 3.406226 4.318071 4.050313 4.691159 16 17 18 19 20 16 H 0.000000 17 C 2.172536 0.000000 18 H 2.709603 1.123181 0.000000 19 H 2.325626 1.122754 1.815761 0.000000 20 C 3.419689 1.500315 2.145304 2.148038 0.000000 21 H 4.326115 2.203796 2.474428 2.606040 1.107579 22 C 3.825157 2.531343 3.423323 2.993237 1.416170 23 H 4.908535 3.517268 4.329363 3.878255 2.192906 21 22 23 21 H 0.000000 22 C 2.176372 0.000000 23 H 2.518080 1.097624 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 8 0 -1.946842 0.197269 0.123173 2 6 0 -1.422613 -1.034149 -0.306088 3 8 0 -2.007371 -2.039393 0.056026 4 6 0 -0.115207 -0.778199 -1.020224 5 1 0 0.373450 -1.554187 -1.634038 6 6 0 0.003943 0.633128 -1.110745 7 1 0 0.729175 1.238962 -1.658094 8 6 0 -1.128028 1.239402 -0.379460 9 8 0 -1.446758 2.371333 -0.056075 10 6 0 0.462552 0.779105 1.261731 11 1 0 -0.107865 1.459831 1.911763 12 6 0 1.425838 1.278046 0.399930 13 1 0 1.617495 2.363146 0.358195 14 6 0 2.388885 0.453736 -0.382105 15 1 0 2.220672 0.638905 -1.475481 16 1 0 3.436667 0.791892 -0.161091 17 6 0 2.252122 -1.028371 -0.102677 18 1 0 2.489812 -1.587081 -1.047601 19 1 0 3.000981 -1.333593 0.676185 20 6 0 0.878249 -1.416979 0.358194 21 1 0 0.693503 -2.508760 0.382985 22 6 0 0.160464 -0.586274 1.252761 23 1 0 -0.683345 -0.979463 1.834283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115512 1.0315075 0.7273069 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 483.7197895618 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.005311 -0.004543 0.019155 Ang= 2.34 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) = 0.161106220078E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0003 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 8 -0.014536840 -0.005077996 -0.008109347 2 6 -0.028429408 -0.016792703 -0.010840923 3 8 -0.010575516 0.006465222 -0.001219189 4 6 -0.012318554 0.016606510 0.016966332 5 1 -0.021093519 -0.013923246 -0.008538293 6 6 -0.005886238 -0.022179968 -0.013667386 7 1 -0.029213363 -0.008706850 -0.012512415 8 6 -0.024027637 -0.000555806 -0.000491200 9 8 -0.002959488 -0.005699033 -0.008374412 10 6 0.034453256 0.037924742 0.009541436 11 1 0.001477431 0.000110270 -0.001667081 12 6 -0.006014652 -0.008388623 0.006505319 13 1 -0.002144251 -0.000774879 -0.003070470 14 6 0.022602992 0.008021014 0.009255107 15 1 0.006381474 -0.005639133 0.014475679 16 1 0.001441163 0.001103886 0.000802737 17 6 0.006068365 0.004191639 0.005409973 18 1 0.001377658 0.001984432 0.002496371 19 1 -0.000216408 0.001261215 0.000120414 20 6 0.001185208 -0.012314119 0.000893010 21 1 0.001051727 0.001940782 -0.000446434 22 6 0.073174180 0.013919619 0.002964432 23 1 0.008202419 0.006523026 -0.000493660 ------------------------------------------------------------------- Cartesian Forces: Max 0.073174180 RMS 0.014908581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079172707 RMS 0.014243338 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 --- -0.00788 -0.00420 0.00300 0.00756 0.00980 Eigenvalues --- 0.01225 0.01357 0.01526 0.01957 0.02074 Eigenvalues --- 0.02274 0.02522 0.02527 0.03056 0.03533 Eigenvalues --- 0.03736 0.03824 0.03899 0.04038 0.04126 Eigenvalues --- 0.04997 0.05117 0.05377 0.05700 0.06307 Eigenvalues --- 0.07165 0.07709 0.08522 0.10185 0.10815 Eigenvalues --- 0.11205 0.11302 0.11327 0.13374 0.14233 Eigenvalues --- 0.15633 0.15774 0.17786 0.22916 0.26961 Eigenvalues --- 0.28897 0.30253 0.31695 0.32101 0.32339 Eigenvalues --- 0.33305 0.34377 0.34647 0.34894 0.35678 Eigenvalues --- 0.36061 0.36628 0.38555 0.38965 0.40332 Eigenvalues --- 0.42023 0.44899 0.50981 0.55075 0.58894 Eigenvalues --- 0.71461 1.17665 1.188091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 D66 D30 D67 D68 1 0.44860 -0.26837 -0.24866 -0.23347 -0.21207 D46 D63 D14 D64 A17 1 0.19669 0.17766 -0.17536 0.16474 0.16374 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00239 -0.00239 0.05047 -0.00420 2 R2 0.00598 0.00598 0.00352 -0.00788 3 R3 0.00160 0.00160 0.00151 0.00300 4 R4 0.01396 0.01396 0.00368 0.00756 5 R5 0.01412 0.01412 0.00277 0.00980 6 R6 0.07642 0.07642 0.00259 0.01225 7 R7 -0.30190 -0.30190 -0.00233 0.01357 8 R8 0.00323 0.00323 -0.00131 0.01526 9 R9 -0.01644 -0.01644 -0.00246 0.01957 10 R10 -0.09133 -0.09133 -0.00263 0.02074 11 R11 0.32262 0.32262 -0.00022 0.02274 12 R12 0.00290 0.00290 0.00105 0.02522 13 R13 0.00004 0.00004 -0.00054 0.02527 14 R14 0.05112 0.05112 0.00113 0.03056 15 R15 -0.05465 -0.05465 0.00138 0.03533 16 R16 0.00397 0.00397 -0.00091 0.03736 17 R17 0.01190 0.01190 0.00261 0.03824 18 R18 -0.00635 -0.00635 0.00064 0.03899 19 R19 -0.00085 -0.00085 0.00582 0.04038 20 R20 -0.00175 -0.00175 0.00113 0.04126 21 R21 -0.00067 -0.00067 0.00271 0.04997 22 R22 -0.00347 -0.00347 0.00777 0.05117 23 R23 0.02093 0.02093 -0.00513 0.05377 24 R24 0.00800 0.00800 0.00232 0.05700 25 R25 0.07917 0.07917 0.00802 0.06307 26 R26 -0.00242 -0.00242 -0.00123 0.07165 27 A1 0.01132 0.01132 -0.00082 0.07709 28 A2 -0.00307 -0.00307 -0.00057 0.08522 29 A3 0.00462 0.00462 0.00949 0.10185 30 A4 -0.00764 -0.00764 0.00067 0.10815 31 A5 -0.01517 -0.01517 -0.00060 0.11205 32 A6 -0.02434 -0.02434 0.00195 0.11302 33 A7 0.06458 0.06458 -0.00115 0.11327 34 A8 -0.04035 -0.04035 -0.00216 0.13374 35 A9 0.11013 0.11013 0.00390 0.14233 36 A10 0.02753 0.02753 0.00116 0.15633 37 A11 -0.01344 -0.01344 0.00206 0.15774 38 A12 0.00249 0.00249 -0.00063 0.17786 39 A13 -0.03887 -0.03887 -0.00778 0.22916 40 A14 0.00510 0.00510 -0.00192 0.26961 41 A15 0.07695 0.07695 0.00536 0.28897 42 A16 0.03924 0.03924 -0.01366 0.30253 43 A17 -0.02722 -0.02722 0.00769 0.31695 44 A18 0.00034 0.00034 -0.00002 0.32101 45 A19 -0.00842 -0.00842 0.00335 0.32339 46 A20 0.00505 0.00505 0.00439 0.33305 47 A21 -0.01447 -0.01447 -0.00052 0.34377 48 A22 0.02618 0.02618 -0.00777 0.34647 49 A23 -0.01306 -0.01306 -0.00613 0.34894 50 A24 0.08149 0.08149 0.00243 0.35678 51 A25 -0.03355 -0.03355 0.00042 0.36061 52 A26 0.06604 0.06604 -0.00128 0.36628 53 A27 -0.01671 -0.01671 -0.00695 0.38555 54 A28 0.00954 0.00954 0.00510 0.38965 55 A29 -0.01005 -0.01005 -0.00505 0.40332 56 A30 0.01172 0.01172 0.02068 0.42023 57 A31 0.00044 0.00044 0.02873 0.44899 58 A32 -0.02049 -0.02049 0.01005 0.50981 59 A33 -0.00273 -0.00273 0.01077 0.55075 60 A34 0.00159 0.00159 -0.04014 0.58894 61 A35 0.01051 0.01051 0.06114 0.71461 62 A36 -0.04032 -0.04032 -0.00028 1.17665 63 A37 -0.00311 -0.00311 0.01187 1.18809 64 A38 0.00116 0.00116 0.000001000.00000 65 A39 -0.01514 -0.01514 0.000001000.00000 66 A40 0.01031 0.01031 0.000001000.00000 67 A41 -0.00534 -0.00534 0.000001000.00000 68 A42 0.01309 0.01309 0.000001000.00000 69 A43 0.08366 0.08366 0.000001000.00000 70 A44 0.02046 0.02046 0.000001000.00000 71 A45 0.12930 0.12930 0.000001000.00000 72 A46 -0.02415 -0.02415 0.000001000.00000 73 A47 -0.04942 -0.04942 0.000001000.00000 74 A48 -0.04420 -0.04420 0.000001000.00000 75 A49 -0.02638 -0.02638 0.000001000.00000 76 A50 0.03265 0.03265 0.000001000.00000 77 A51 -0.01202 -0.01202 0.000001000.00000 78 D1 -0.00581 -0.00581 0.000001000.00000 79 D2 0.04121 0.04121 0.000001000.00000 80 D3 -0.01810 -0.01810 0.000001000.00000 81 D4 0.01382 0.01382 0.000001000.00000 82 D5 0.16909 0.16909 0.000001000.00000 83 D6 -0.04588 -0.04588 0.000001000.00000 84 D7 0.00000 0.00000 0.000001000.00000 85 D8 0.22680 0.22680 0.000001000.00000 86 D9 0.01184 0.01184 0.000001000.00000 87 D10 0.05772 0.05772 0.000001000.00000 88 D11 0.13165 0.13165 0.000001000.00000 89 D12 0.03453 0.03453 0.000001000.00000 90 D13 0.06455 0.06455 0.000001000.00000 91 D14 -0.09658 -0.09658 0.000001000.00000 92 D15 -0.19370 -0.19370 0.000001000.00000 93 D16 -0.16368 -0.16368 0.000001000.00000 94 D17 0.05988 0.05988 0.000001000.00000 95 D18 -0.03724 -0.03724 0.000001000.00000 96 D19 -0.00722 -0.00722 0.000001000.00000 97 D20 0.00402 0.00402 0.000001000.00000 98 D21 -0.01244 -0.01244 0.000001000.00000 99 D22 -0.01111 -0.01111 0.000001000.00000 100 D23 0.01963 0.01963 0.000001000.00000 101 D24 0.00317 0.00317 0.000001000.00000 102 D25 0.00449 0.00449 0.000001000.00000 103 D26 0.00938 0.00938 0.000001000.00000 104 D27 -0.00708 -0.00708 0.000001000.00000 105 D28 -0.00575 -0.00575 0.000001000.00000 106 D29 -0.10614 -0.10614 0.000001000.00000 107 D30 0.00285 0.00285 0.000001000.00000 108 D31 -0.01247 -0.01247 0.000001000.00000 109 D32 -0.05436 -0.05436 0.000001000.00000 110 D33 -0.10134 -0.10134 0.000001000.00000 111 D34 -0.14322 -0.14322 0.000001000.00000 112 D35 0.01433 0.01433 0.000001000.00000 113 D36 -0.02756 -0.02756 0.000001000.00000 114 D37 0.02422 0.02422 0.000001000.00000 115 D38 0.01267 0.01267 0.000001000.00000 116 D39 -0.00078 -0.00078 0.000001000.00000 117 D40 0.01944 0.01944 0.000001000.00000 118 D41 0.00790 0.00790 0.000001000.00000 119 D42 -0.00556 -0.00556 0.000001000.00000 120 D43 0.03479 0.03479 0.000001000.00000 121 D44 0.02325 0.02325 0.000001000.00000 122 D45 0.00979 0.00979 0.000001000.00000 123 D46 0.14453 0.14453 0.000001000.00000 124 D47 -0.00586 -0.00586 0.000001000.00000 125 D48 0.00009 0.00009 0.000001000.00000 126 D49 -0.14769 -0.14769 0.000001000.00000 127 D50 -0.02996 -0.02996 0.000001000.00000 128 D51 -0.02401 -0.02401 0.000001000.00000 129 D52 -0.17179 -0.17179 0.000001000.00000 130 D53 -0.08693 -0.08693 0.000001000.00000 131 D54 -0.03270 -0.03270 0.000001000.00000 132 D55 -0.06152 -0.06152 0.000001000.00000 133 D56 -0.00729 -0.00729 0.000001000.00000 134 D57 0.04658 0.04658 0.000001000.00000 135 D58 0.05011 0.05011 0.000001000.00000 136 D59 0.04979 0.04979 0.000001000.00000 137 D60 0.19593 0.19593 0.000001000.00000 138 D61 0.19947 0.19947 0.000001000.00000 139 D62 0.19915 0.19915 0.000001000.00000 140 D63 0.05476 0.05476 0.000001000.00000 141 D64 0.05830 0.05830 0.000001000.00000 142 D65 0.05798 0.05798 0.000001000.00000 143 D66 -0.04353 -0.04353 0.000001000.00000 144 D67 -0.04858 -0.04858 0.000001000.00000 145 D68 -0.06032 -0.06032 0.000001000.00000 146 D69 -0.03325 -0.03325 0.000001000.00000 147 D70 -0.02203 -0.02203 0.000001000.00000 148 D71 -0.01472 -0.01472 0.000001000.00000 149 D72 -0.03574 -0.03574 0.000001000.00000 150 D73 -0.02452 -0.02452 0.000001000.00000 151 D74 -0.01721 -0.01721 0.000001000.00000 152 D75 -0.03934 -0.03934 0.000001000.00000 153 D76 -0.02813 -0.02813 0.000001000.00000 154 D77 -0.02082 -0.02082 0.000001000.00000 155 D78 -0.00640 -0.00640 0.000001000.00000 156 D79 0.05577 0.05577 0.000001000.00000 157 D80 -0.19853 -0.19853 0.000001000.00000 158 D81 0.01103 0.01103 0.000001000.00000 159 D82 0.07320 0.07320 0.000001000.00000 160 D83 -0.18110 -0.18110 0.000001000.00000 161 D84 -0.00572 -0.00572 0.000001000.00000 162 D85 0.05646 0.05646 0.000001000.00000 163 D86 -0.19785 -0.19785 0.000001000.00000 164 D87 0.06840 0.06840 0.000001000.00000 165 D88 0.01735 0.01735 0.000001000.00000 166 D89 0.23750 0.23750 0.000001000.00000 167 D90 0.18646 0.18646 0.000001000.00000 168 D91 -0.02165 -0.02165 0.000001000.00000 169 D92 -0.07269 -0.07269 0.000001000.00000 RFO step: Lambda0=4.841271855D-02 Lambda=-1.93765583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.02100922 RMS(Int)= 0.00063050 Iteration 2 RMS(Cart)= 0.00059571 RMS(Int)= 0.00035782 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00035782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65604 0.00045 0.00000 -0.00191 -0.00221 2.65383 R2 2.67857 -0.00135 0.00000 0.00047 0.00016 2.67873 R3 2.30173 0.00981 0.00000 0.00094 0.00094 2.30267 R4 2.85643 0.01395 0.00000 -0.00895 -0.00883 2.84761 R5 2.08531 -0.00046 0.00000 -0.00858 -0.00858 2.07673 R6 2.68197 0.02353 0.00000 -0.04594 -0.04580 2.63617 R7 3.43027 0.07917 0.00000 0.18081 0.18078 3.61105 R8 2.06369 -0.00186 0.00000 -0.00678 -0.00635 2.05734 R9 2.79252 0.00924 0.00000 -0.00528 -0.00518 2.78733 R10 4.10547 0.07442 0.00000 0.19260 0.19216 4.29763 R11 3.05761 0.01024 0.00000 -0.02243 -0.02209 3.03552 R12 2.30472 0.00827 0.00000 0.00078 0.00078 2.30550 R13 2.07982 0.00209 0.00000 0.00156 0.00156 2.08138 R14 2.61818 0.01638 0.00000 -0.04168 -0.04151 2.57667 R15 2.64264 -0.01394 0.00000 0.03101 0.03136 2.67401 R16 2.08377 0.00091 0.00000 -0.00089 -0.00089 2.08288 R17 2.81469 0.00115 0.00000 -0.01272 -0.01280 2.80189 R18 2.11957 0.00177 0.00000 0.00175 0.00175 2.12132 R19 2.12209 0.00112 0.00000 0.00251 0.00251 2.12460 R20 2.86181 -0.00581 0.00000 0.00497 0.00489 2.86670 R21 2.12251 0.00052 0.00000 -0.00075 -0.00075 2.12176 R22 2.12170 0.00042 0.00000 0.00257 0.00257 2.12426 R23 2.83519 0.00616 0.00000 -0.01110 -0.01135 2.82384 R24 2.09302 0.00094 0.00000 -0.00333 -0.00333 2.08969 R25 2.67617 0.02500 0.00000 -0.04092 -0.04074 2.63543 R26 2.07421 0.00398 0.00000 0.00169 0.00169 2.07590 A1 1.89694 -0.00070 0.00000 -0.00744 -0.00769 1.88925 A2 2.04117 -0.00295 0.00000 0.00142 0.00126 2.04243 A3 1.89499 0.00585 0.00000 -0.00362 -0.00342 1.89156 A4 2.33984 -0.00224 0.00000 0.00410 0.00394 2.34379 A5 2.12556 -0.00397 0.00000 0.00168 0.00057 2.12613 A6 1.84537 -0.00751 0.00000 0.01130 0.01114 1.85651 A7 1.62585 0.03703 0.00000 -0.02381 -0.02382 1.60203 A8 2.24802 0.00233 0.00000 0.00923 0.00855 2.25657 A9 1.50332 0.00037 0.00000 -0.02364 -0.02338 1.47995 A10 1.93096 -0.01035 0.00000 -0.01068 -0.01080 1.92016 A11 2.26451 0.00105 0.00000 0.00351 0.00301 2.26752 A12 1.88821 -0.00467 0.00000 0.00260 0.00240 1.89061 A13 1.88157 -0.01110 0.00000 -0.00187 -0.00193 1.87964 A14 2.12838 0.00244 0.00000 -0.00192 -0.00332 2.12506 A15 1.31728 0.00021 0.00000 -0.03146 -0.03146 1.28582 A16 1.60626 0.03042 0.00000 -0.02481 -0.02481 1.58145 A17 1.92822 0.00074 0.00000 0.03534 0.03572 1.96394 A18 1.89267 0.00659 0.00000 -0.00084 -0.00066 1.89201 A19 2.02348 -0.00409 0.00000 -0.00201 -0.00215 2.02133 A20 2.36340 -0.00147 0.00000 0.00402 0.00389 2.36729 A21 2.10016 0.00141 0.00000 0.00621 0.00643 2.10659 A22 2.08946 0.00097 0.00000 -0.01371 -0.01351 2.07595 A23 2.09187 -0.00245 0.00000 0.00873 0.00808 2.09995 A24 1.44101 0.03604 0.00000 -0.03924 -0.03897 1.40204 A25 1.96011 -0.01189 0.00000 -0.00589 -0.00613 1.95399 A26 1.46439 -0.00740 0.00000 -0.02811 -0.02810 1.43630 A27 2.09297 -0.00292 0.00000 0.00897 0.00832 2.10128 A28 2.18564 0.00335 0.00000 -0.00039 -0.00255 2.18308 A29 1.99583 -0.00313 0.00000 0.00232 0.00174 1.99757 A30 1.90021 0.00529 0.00000 0.00862 0.00878 1.90898 A31 1.91059 0.00007 0.00000 -0.00957 -0.00952 1.90107 A32 1.96747 -0.00440 0.00000 0.00781 0.00751 1.97498 A33 1.85675 -0.00512 0.00000 -0.00031 -0.00013 1.85662 A34 1.90487 0.00137 0.00000 0.00213 0.00189 1.90676 A35 1.92054 0.00277 0.00000 -0.00890 -0.00885 1.91169 A36 1.88545 0.01632 0.00000 0.02301 0.02312 1.90857 A37 1.88860 -0.00131 0.00000 0.00641 0.00655 1.89516 A38 1.91115 0.00021 0.00000 -0.00578 -0.00558 1.90557 A39 1.97455 0.00480 0.00000 0.00998 0.00921 1.98376 A40 1.88308 -0.00025 0.00000 -0.00355 -0.00363 1.87946 A41 1.90009 0.00122 0.00000 0.00558 0.00567 1.90575 A42 1.90420 -0.00482 0.00000 -0.01297 -0.01272 1.89149 A43 1.74848 -0.01150 0.00000 -0.02630 -0.02618 1.72230 A44 1.84688 -0.00758 0.00000 -0.02007 -0.01990 1.82698 A45 1.56666 0.03957 0.00000 -0.03402 -0.03359 1.53306 A46 1.99868 0.00160 0.00000 0.00980 0.00881 2.00748 A47 2.10161 -0.01184 0.00000 0.01428 0.01253 2.11414 A48 2.07092 -0.00062 0.00000 0.01622 0.01521 2.08613 A49 2.05701 -0.00123 0.00000 0.01023 0.00965 2.06667 A50 2.10880 -0.00206 0.00000 -0.01552 -0.01525 2.09355 A51 2.11085 0.00240 0.00000 0.00653 0.00676 2.11761 D1 3.12799 0.00549 0.00000 -0.00713 -0.00713 3.12086 D2 0.09680 0.00050 0.00000 -0.02202 -0.02196 0.07484 D3 -0.04670 0.00388 0.00000 0.01901 0.01901 -0.02769 D4 -3.11102 -0.00693 0.00000 0.00632 0.00634 -3.10468 D5 -2.90532 0.01889 0.00000 -0.04470 -0.04465 -2.94998 D6 -0.11062 -0.00423 0.00000 0.01484 0.01496 -0.09567 D7 1.85237 -0.00433 0.00000 -0.00222 -0.00241 1.84996 D8 0.37338 0.01259 0.00000 -0.06277 -0.06272 0.31066 D9 -3.11510 -0.01053 0.00000 -0.00324 -0.00311 -3.11821 D10 -1.15211 -0.01063 0.00000 -0.02029 -0.02048 -1.17259 D11 -2.99167 0.02559 0.00000 -0.07296 -0.07326 -3.06493 D12 0.08030 0.00601 0.00000 -0.00320 -0.00327 0.07704 D13 1.79632 0.03403 0.00000 -0.03064 -0.03077 1.76555 D14 -0.22997 -0.00167 0.00000 -0.00975 -0.00971 -0.23968 D15 2.84200 -0.02125 0.00000 0.06001 0.06028 2.90228 D16 -1.72517 0.00677 0.00000 0.03257 0.03278 -1.69239 D17 1.55277 -0.00920 0.00000 -0.04731 -0.04744 1.50533 D18 -1.65844 -0.02878 0.00000 0.02245 0.02255 -1.63589 D19 0.05757 -0.00076 0.00000 -0.00499 -0.00495 0.05262 D20 -2.98874 -0.00959 0.00000 -0.00299 -0.00312 -2.99186 D21 1.21264 -0.00370 0.00000 0.00473 0.00465 1.21729 D22 -0.87857 -0.01468 0.00000 0.00186 0.00155 -0.87702 D23 1.17091 -0.00394 0.00000 -0.00520 -0.00524 1.16567 D24 -0.91089 0.00195 0.00000 0.00251 0.00253 -0.90836 D25 -3.00211 -0.00903 0.00000 -0.00035 -0.00057 -3.00268 D26 -1.10179 -0.00426 0.00000 -0.00253 -0.00252 -1.10431 D27 3.09959 0.00163 0.00000 0.00518 0.00525 3.10484 D28 1.00838 -0.00935 0.00000 0.00232 0.00215 1.01053 D29 -0.75958 0.00252 0.00000 0.01318 0.01346 -0.74612 D30 2.45998 0.02470 0.00000 -0.06514 -0.06492 2.39506 D31 -0.02490 -0.00666 0.00000 -0.00914 -0.00917 -0.03407 D32 3.01764 0.00716 0.00000 0.00665 0.00666 3.02431 D33 3.05362 -0.02443 0.00000 0.05431 0.05424 3.10786 D34 -0.18703 -0.01061 0.00000 0.07010 0.07007 -0.11695 D35 -1.93595 -0.00511 0.00000 0.00141 0.00140 -1.93455 D36 1.10659 0.00871 0.00000 0.01720 0.01724 1.12383 D37 -1.11381 0.01134 0.00000 -0.00723 -0.00714 -1.12095 D38 3.08634 0.00115 0.00000 -0.00089 -0.00092 3.08543 D39 1.09921 0.00828 0.00000 0.00826 0.00846 1.10767 D40 2.94186 0.00931 0.00000 -0.00460 -0.00448 2.93738 D41 0.85883 -0.00088 0.00000 0.00174 0.00174 0.86057 D42 -1.12831 0.00625 0.00000 0.01088 0.01112 -1.11719 D43 0.80329 0.01546 0.00000 -0.01355 -0.01350 0.78978 D44 -1.27975 0.00527 0.00000 -0.00721 -0.00728 -1.28703 D45 3.01630 0.01240 0.00000 0.00194 0.00210 3.01840 D46 -0.84860 -0.00399 0.00000 -0.00266 -0.00200 -0.85060 D47 -1.95456 -0.00066 0.00000 0.00679 0.00676 -1.94779 D48 -0.00849 0.00576 0.00000 -0.02150 -0.02184 -0.03033 D49 2.98302 -0.01753 0.00000 0.07167 0.07151 3.05452 D50 1.12443 -0.00186 0.00000 0.02901 0.02913 1.15356 D51 3.07049 0.00456 0.00000 0.00071 0.00053 3.07102 D52 -0.22119 -0.01873 0.00000 0.09389 0.09388 -0.12731 D53 3.09340 -0.00965 0.00000 0.01137 0.01103 3.10443 D54 0.07312 -0.00154 0.00000 -0.00055 -0.00077 0.07236 D55 0.01403 -0.00847 0.00000 -0.01142 -0.01166 0.00237 D56 -3.00625 -0.00037 0.00000 -0.02334 -0.02345 -3.02970 D57 0.74343 -0.01264 0.00000 0.00543 0.00486 0.74829 D58 2.76652 -0.01577 0.00000 0.00460 0.00430 2.77083 D59 -1.37292 -0.01519 0.00000 -0.00839 -0.00881 -1.38173 D60 2.07725 0.02611 0.00000 -0.06488 -0.06511 2.01214 D61 -2.18284 0.02298 0.00000 -0.06571 -0.06567 -2.24851 D62 -0.03910 0.02356 0.00000 -0.07870 -0.07878 -0.11788 D63 -1.20708 0.00393 0.00000 0.02426 0.02387 -1.18321 D64 0.81601 0.00081 0.00000 0.02343 0.02331 0.83933 D65 2.95975 0.00138 0.00000 0.01044 0.01020 2.96995 D66 -0.35996 -0.00111 0.00000 -0.04486 -0.04492 -0.40487 D67 -2.41739 -0.00113 0.00000 -0.03788 -0.03815 -2.45554 D68 1.79423 -0.00228 0.00000 -0.02831 -0.02862 1.76560 D69 2.56207 0.00181 0.00000 0.01114 0.01117 2.57324 D70 -1.67277 0.00088 0.00000 0.00734 0.00744 -1.66532 D71 0.45525 -0.00187 0.00000 -0.00668 -0.00666 0.44858 D72 0.44837 -0.00297 0.00000 -0.00643 -0.00640 0.44197 D73 2.49672 -0.00389 0.00000 -0.01023 -0.01012 2.48659 D74 -1.65845 -0.00665 0.00000 -0.02425 -0.02423 -1.68268 D75 -1.58295 0.00084 0.00000 -0.00223 -0.00233 -1.58527 D76 0.46540 -0.00009 0.00000 -0.00603 -0.00605 0.45935 D77 2.59342 -0.00284 0.00000 -0.02005 -0.02016 2.57326 D78 0.97952 0.01698 0.00000 0.03069 0.03071 1.01024 D79 2.94693 0.00223 0.00000 -0.00388 -0.00392 2.94301 D80 -0.69198 -0.02004 0.00000 0.08355 0.08378 -0.60821 D81 -1.12077 0.01469 0.00000 0.01226 0.01226 -1.10851 D82 0.84664 -0.00006 0.00000 -0.02232 -0.02237 0.82427 D83 -2.79228 -0.02233 0.00000 0.06511 0.06532 -2.72696 D84 3.11143 0.01702 0.00000 0.02067 0.02058 3.13201 D85 -1.20435 0.00227 0.00000 -0.01390 -0.01405 -1.21840 D86 1.43992 -0.02000 0.00000 0.07353 0.07365 1.51356 D87 -1.32100 0.01513 0.00000 -0.02435 -0.02447 -1.34547 D88 1.69913 0.00669 0.00000 -0.01402 -0.01410 1.68503 D89 0.45374 0.02403 0.00000 -0.07369 -0.07415 0.37958 D90 -2.80932 0.01558 0.00000 -0.06336 -0.06379 -2.87311 D91 3.07790 0.00129 0.00000 0.01548 0.01559 3.09350 D92 -0.18516 -0.00715 0.00000 0.02581 0.02596 -0.15919 Item Value Threshold Converged? Maximum Force 0.079173 0.000450 NO RMS Force 0.014243 0.000300 NO Maximum Displacement 0.100281 0.001800 NO RMS Displacement 0.021088 0.001200 NO Predicted change in Energy=-1.633900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.035532 1.193699 -2.802807 2 6 0 -2.491146 1.729930 -1.587466 3 8 0 -2.911103 2.873577 -1.609776 4 6 0 -2.204600 0.735403 -0.492239 5 1 0 -2.624784 0.847846 0.516975 6 6 0 -1.704518 -0.406239 -1.118810 7 1 0 -1.436147 -1.373576 -0.697499 8 6 0 -1.567858 -0.122190 -2.559729 9 8 0 -1.099952 -0.706172 -3.523300 10 6 0 0.401819 0.724567 -1.642424 11 1 0 0.763589 0.748415 -2.682459 12 6 0 0.556754 -0.393127 -0.876962 13 1 0 1.021685 -1.298607 -1.299834 14 6 0 0.203795 -0.498018 0.559287 15 1 0 -0.629023 -1.240153 0.684903 16 1 0 1.084770 -0.911914 1.121960 17 6 0 -0.210913 0.827226 1.170032 18 1 0 -0.981052 0.630395 1.962995 19 1 0 0.679460 1.298968 1.668354 20 6 0 -0.764477 1.797766 0.177770 21 1 0 -1.253112 2.687551 0.616347 22 6 0 -0.271449 1.856707 -1.125451 23 1 0 -0.485904 2.713148 -1.779099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.404344 0.000000 3 O 2.238736 1.218519 0.000000 4 C 2.361640 1.506889 2.513926 0.000000 5 H 3.389364 2.285739 2.951040 1.098959 0.000000 6 C 2.346321 2.324144 3.529036 1.394999 2.257302 7 H 3.373795 3.396589 4.587599 2.253985 2.796877 8 C 1.417523 2.286505 3.417797 2.327106 3.394726 9 O 2.236946 3.408441 4.444822 3.533513 4.589543 10 C 2.739937 3.063172 3.949021 2.848941 3.720017 11 H 2.836871 3.571510 4.378393 3.688818 4.661259 12 C 3.598172 3.781783 4.820208 3.007768 3.688530 13 H 4.221030 4.647016 5.741952 3.898503 4.604866 14 C 4.379516 4.103049 5.076916 2.902998 3.132730 15 H 4.479512 4.177626 5.234140 2.787639 2.893268 16 H 5.438170 5.206487 6.144862 4.017369 4.150127 17 C 4.387139 3.690276 4.382456 2.597377 2.500736 18 H 4.913462 4.011874 4.639144 2.745227 2.200025 19 H 5.231973 4.564957 5.110546 3.647406 3.528061 20 C 3.296107 2.470232 2.993443 1.910885 2.116164 21 H 3.812399 2.703064 2.781936 2.438273 2.296927 22 C 2.522913 2.270811 2.869908 2.322789 3.041964 23 H 2.399593 2.241525 2.436390 2.919144 3.650496 6 7 8 9 10 6 C 0.000000 7 H 1.088700 0.000000 8 C 1.474994 2.247491 0.000000 9 O 2.497405 2.922945 1.220016 0.000000 10 C 2.447356 2.945031 2.331968 2.800004 0.000000 11 H 3.141620 3.644414 2.491718 2.509107 1.101417 12 C 2.274205 2.228260 2.723800 3.137798 1.363516 13 H 2.874243 2.531673 3.110792 3.129876 2.143556 14 C 2.542850 2.243996 3.606696 4.290757 2.526154 15 H 2.259531 1.606327 3.557933 4.268007 3.215464 16 H 3.613431 3.143022 4.605967 5.137488 3.284252 17 C 2.998515 3.135666 4.080908 5.016878 2.880258 18 H 3.330996 3.361732 4.622311 5.648007 3.862673 19 H 4.044671 4.149162 4.994678 5.842958 3.371686 20 C 2.724415 3.357774 3.438830 4.481090 2.413526 21 H 3.575762 4.272289 4.252196 5.355137 3.419671 22 C 2.678555 3.460404 2.766561 3.606167 1.415024 23 H 3.413441 4.332914 3.133552 3.887292 2.182015 11 12 13 14 15 11 H 0.000000 12 C 2.146093 0.000000 13 H 2.483659 1.102214 0.000000 14 C 3.517937 1.482698 2.183167 0.000000 15 H 4.151252 2.136104 2.582138 1.122554 0.000000 16 H 4.163346 2.131580 2.453283 1.124291 1.798846 17 C 3.974614 2.503749 3.484064 1.516992 2.164306 18 H 4.963662 3.387891 4.286964 2.155824 2.292682 19 H 4.386315 3.058901 3.959123 2.164589 3.020999 20 C 3.408377 2.767331 3.867973 2.520660 3.082933 21 H 4.325443 3.872489 4.973521 3.503382 3.977568 22 C 2.173451 2.410274 3.414471 2.934097 3.604966 23 H 2.497493 3.398520 4.312389 4.031789 4.660513 16 17 18 19 20 16 H 0.000000 17 C 2.169265 0.000000 18 H 2.711767 1.122785 0.000000 19 H 2.313184 1.124112 1.814140 0.000000 20 C 3.413733 1.494311 2.143988 2.134383 0.000000 21 H 4.321746 2.203079 2.473735 2.601868 1.105818 22 C 3.815160 2.516493 3.397922 3.003439 1.394609 23 H 4.901453 3.511368 4.311183 3.904217 2.178272 21 22 23 21 H 0.000000 22 C 2.165138 0.000000 23 H 2.515438 1.098517 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 8 0 -1.950682 0.214648 0.144243 2 6 0 -1.444210 -1.019800 -0.293713 3 8 0 -2.026031 -2.021980 0.082995 4 6 0 -0.167105 -0.767105 -1.052569 5 1 0 0.321439 -1.554653 -1.643165 6 6 0 -0.031747 0.618287 -1.144163 7 1 0 0.715097 1.214287 -1.665961 8 6 0 -1.125184 1.242840 -0.376090 9 8 0 -1.419866 2.379457 -0.044874 10 6 0 0.493886 0.789837 1.239915 11 1 0 -0.090308 1.470486 1.879097 12 6 0 1.477350 1.270787 0.427104 13 1 0 1.681134 2.352906 0.378467 14 6 0 2.390290 0.436945 -0.391212 15 1 0 2.202655 0.637444 -1.479661 16 1 0 3.450664 0.751298 -0.189173 17 6 0 2.242026 -1.048869 -0.123556 18 1 0 2.446603 -1.606288 -1.076488 19 1 0 3.012731 -1.367046 0.630371 20 6 0 0.892888 -1.433877 0.390799 21 1 0 0.691470 -2.521069 0.407443 22 6 0 0.176118 -0.589043 1.237811 23 1 0 -0.684721 -0.954372 1.814207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077847 1.0223407 0.7241491 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 483.0264546559 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000874 -0.004868 0.004739 Ang= 0.78 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) = 0.137271093849E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0003 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 8 -0.013354980 -0.004169203 -0.009417492 2 6 -0.026848958 -0.011654414 -0.008703288 3 8 -0.010466949 0.006097747 -0.001104225 4 6 -0.032759807 -0.006720037 0.003055935 5 1 -0.014668886 -0.009082185 -0.005201751 6 6 -0.021850040 -0.015146029 -0.009211340 7 1 -0.023342621 -0.008960832 -0.011800534 8 6 -0.019706191 -0.002584088 -0.005502416 9 8 -0.003528077 -0.005501835 -0.007902809 10 6 0.033914310 0.028229202 0.005010354 11 1 0.001839024 0.000933911 -0.001681459 12 6 0.007294835 -0.010141603 0.004259315 13 1 -0.000371492 -0.001058755 -0.002529809 14 6 0.018516254 0.007129308 0.012918000 15 1 0.007004893 -0.004788565 0.013745945 16 1 0.000883486 0.000713967 0.000848878 17 6 0.004350127 0.001567973 0.004495236 18 1 0.001230386 0.001209768 0.002251405 19 1 -0.000257439 0.001232565 0.000361318 20 6 0.024304029 0.007750199 0.006062842 21 1 -0.000663969 0.000916948 -0.000657326 22 6 0.059954318 0.017468439 0.011803020 23 1 0.008527747 0.006557516 -0.001099799 ------------------------------------------------------------------- Cartesian Forces: Max 0.059954318 RMS 0.013612085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095208224 RMS 0.014371648 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 --- -0.05857 -0.00086 0.00620 0.00927 0.01133 Eigenvalues --- 0.01303 0.01544 0.01585 0.01947 0.02108 Eigenvalues --- 0.02291 0.02522 0.02601 0.03076 0.03524 Eigenvalues --- 0.03727 0.03835 0.03957 0.04085 0.04125 Eigenvalues --- 0.05008 0.05233 0.05394 0.05734 0.06514 Eigenvalues --- 0.07150 0.07713 0.08533 0.10406 0.10773 Eigenvalues --- 0.11177 0.11291 0.11342 0.13322 0.14184 Eigenvalues --- 0.15593 0.15748 0.17707 0.23011 0.26905 Eigenvalues --- 0.28882 0.30301 0.31674 0.32100 0.32335 Eigenvalues --- 0.33299 0.34372 0.34652 0.34909 0.35652 Eigenvalues --- 0.36034 0.36611 0.38576 0.38938 0.40285 Eigenvalues --- 0.42080 0.45076 0.50879 0.55041 0.59060 Eigenvalues --- 0.72057 1.17664 1.188251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D89 D80 D15 1 0.56970 0.31731 -0.19347 0.18303 0.17178 D8 D52 D86 D62 D11 1 -0.16077 0.15727 0.15466 -0.15318 -0.15082 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00457 0.00889 0.01898 -0.05857 2 R2 0.00906 0.00171 0.00225 -0.00086 3 R3 0.00252 0.00115 -0.00113 0.00620 4 R4 0.01220 -0.02944 -0.00084 0.00927 5 R5 0.01212 -0.02116 -0.00191 0.01133 6 R6 0.06531 -0.12681 -0.00219 0.01303 7 R7 -0.26449 0.56970 0.00689 0.01544 8 R8 -0.00183 -0.00140 0.00719 0.01585 9 R9 -0.02546 0.01437 -0.00519 0.01947 10 R10 0.03054 0.31731 -0.00660 0.02108 11 R11 0.35792 -0.01316 -0.00199 0.02291 12 R12 0.00419 -0.00184 0.00192 0.02522 13 R13 0.00136 0.00004 0.00342 0.02601 14 R14 0.03450 -0.08694 0.00324 0.03076 15 R15 -0.04897 0.10537 0.00221 0.03524 16 R16 0.00371 0.00243 -0.00107 0.03727 17 R17 0.00274 -0.00264 -0.00378 0.03835 18 R18 -0.00642 -0.00078 0.00330 0.03957 19 R19 0.00060 0.00077 0.01062 0.04085 20 R20 -0.00066 0.01397 -0.00213 0.04125 21 R21 -0.00109 -0.00154 -0.00043 0.05008 22 R22 -0.00276 0.00508 0.01039 0.05233 23 R23 0.01832 -0.03090 -0.01357 0.05394 24 R24 0.00775 -0.00925 0.00744 0.05734 25 R25 0.07313 -0.13267 0.02290 0.06514 26 R26 -0.00189 0.00412 -0.00158 0.07150 27 A1 0.00969 -0.01445 0.00015 0.07713 28 A2 -0.00208 -0.00099 -0.00235 0.08533 29 A3 0.00225 -0.01245 0.02423 0.10406 30 A4 -0.00646 0.01476 0.00165 0.10773 31 A5 -0.01045 -0.01390 0.00095 0.11177 32 A6 -0.02219 0.03762 0.00424 0.11291 33 A7 0.05866 -0.07570 -0.00466 0.11342 34 A8 -0.03482 0.03787 -0.00373 0.13322 35 A9 0.11577 -0.08615 0.01099 0.14184 36 A10 0.02969 -0.03403 0.00415 0.15593 37 A11 -0.01171 0.00132 0.00538 0.15748 38 A12 0.00442 0.00770 -0.00268 0.17707 39 A13 -0.05115 0.00980 -0.02126 0.23011 40 A14 0.00731 -0.00905 -0.00280 0.26905 41 A15 0.06467 -0.06125 0.00936 0.28882 42 A16 0.02485 -0.03967 -0.02655 0.30301 43 A17 -0.00824 0.04275 0.01774 0.31674 44 A18 0.00017 -0.01264 -0.00004 0.32100 45 A19 -0.01258 0.00317 0.00762 0.32335 46 A20 0.00949 0.00927 0.00927 0.33299 47 A21 -0.01463 0.02615 -0.00143 0.34372 48 A22 0.02246 -0.02433 -0.01450 0.34652 49 A23 -0.00858 -0.00013 -0.01319 0.34909 50 A24 0.07071 -0.06112 0.00515 0.35652 51 A25 -0.04435 -0.00490 -0.00162 0.36034 52 A26 0.05645 -0.03171 -0.00287 0.36611 53 A27 -0.01432 0.01599 -0.01255 0.38576 54 A28 0.02237 -0.00688 0.01277 0.38938 55 A29 -0.01274 -0.00359 -0.00363 0.40285 56 A30 0.01693 0.00199 0.03923 0.42080 57 A31 -0.00441 -0.00694 0.06312 0.45076 58 A32 -0.01930 0.00594 0.02243 0.50879 59 A33 -0.00351 0.00316 0.01615 0.55041 60 A34 0.00375 0.02083 -0.07493 0.59060 61 A35 0.00748 -0.02523 0.13232 0.72057 62 A36 -0.03195 0.05167 -0.00051 1.17664 63 A37 -0.00109 0.00941 0.02460 1.18825 64 A38 -0.00258 -0.01778 0.000001000.00000 65 A39 -0.01192 0.01829 0.000001000.00000 66 A40 0.01132 0.00031 0.000001000.00000 67 A41 -0.00378 0.01364 0.000001000.00000 68 A42 0.00930 -0.02471 0.000001000.00000 69 A43 0.08751 -0.06963 0.000001000.00000 70 A44 0.01070 -0.01872 0.000001000.00000 71 A45 0.13769 -0.10865 0.000001000.00000 72 A46 -0.01842 0.01130 0.000001000.00000 73 A47 -0.04155 0.04161 0.000001000.00000 74 A48 -0.03884 0.02986 0.000001000.00000 75 A49 -0.02547 0.02344 0.000001000.00000 76 A50 0.03008 -0.03888 0.000001000.00000 77 A51 -0.01100 0.02099 0.000001000.00000 78 D1 -0.01213 -0.03886 0.000001000.00000 79 D2 0.04362 -0.05141 0.000001000.00000 80 D3 -0.01462 0.02418 0.000001000.00000 81 D4 0.02187 0.02633 0.000001000.00000 82 D5 0.16513 -0.14689 0.000001000.00000 83 D6 -0.05495 0.05618 0.000001000.00000 84 D7 -0.00776 0.00113 0.000001000.00000 85 D8 0.23406 -0.16077 0.000001000.00000 86 D9 0.01398 0.04230 0.000001000.00000 87 D10 0.06117 -0.01275 0.000001000.00000 88 D11 0.09757 -0.15082 0.000001000.00000 89 D12 0.04554 -0.04024 0.000001000.00000 90 D13 0.05581 -0.07799 0.000001000.00000 91 D14 -0.13905 0.06120 0.000001000.00000 92 D15 -0.19109 0.17178 0.000001000.00000 93 D16 -0.18082 0.13403 0.000001000.00000 94 D17 0.03061 -0.06959 0.000001000.00000 95 D18 -0.02142 0.04099 0.000001000.00000 96 D19 -0.01115 0.00324 0.000001000.00000 97 D20 0.00755 -0.01947 0.000001000.00000 98 D21 -0.00946 0.00094 0.000001000.00000 99 D22 -0.00888 0.00241 0.000001000.00000 100 D23 0.02547 -0.01386 0.000001000.00000 101 D24 0.00847 0.00655 0.000001000.00000 102 D25 0.00904 0.00802 0.000001000.00000 103 D26 0.01131 -0.01400 0.000001000.00000 104 D27 -0.00570 0.00641 0.000001000.00000 105 D28 -0.00513 0.00788 0.000001000.00000 106 D29 -0.10259 0.02546 0.000001000.00000 107 D30 -0.04450 -0.09799 0.000001000.00000 108 D31 -0.02159 0.01273 0.000001000.00000 109 D32 -0.06995 0.00929 0.000001000.00000 110 D33 -0.06852 0.11247 0.000001000.00000 111 D34 -0.11688 0.10903 0.000001000.00000 112 D35 0.02333 0.01540 0.000001000.00000 113 D36 -0.02503 0.01196 0.000001000.00000 114 D37 0.02173 -0.02255 0.000001000.00000 115 D38 0.01253 -0.01727 0.000001000.00000 116 D39 0.00595 -0.00119 0.000001000.00000 117 D40 0.01626 -0.01185 0.000001000.00000 118 D41 0.00706 -0.00657 0.000001000.00000 119 D42 0.00049 0.00950 0.000001000.00000 120 D43 0.02856 -0.02677 0.000001000.00000 121 D44 0.01935 -0.02149 0.000001000.00000 122 D45 0.01278 -0.00542 0.000001000.00000 123 D46 0.16181 -0.04741 0.000001000.00000 124 D47 -0.00019 0.02268 0.000001000.00000 125 D48 -0.01232 -0.01687 0.000001000.00000 126 D49 -0.11931 0.10856 0.000001000.00000 127 D50 -0.02167 0.07139 0.000001000.00000 128 D51 -0.03379 0.03185 0.000001000.00000 129 D52 -0.14079 0.15727 0.000001000.00000 130 D53 -0.10615 0.07771 0.000001000.00000 131 D54 -0.04031 0.01984 0.000001000.00000 132 D55 -0.08421 0.02870 0.000001000.00000 133 D56 -0.01838 -0.02917 0.000001000.00000 134 D57 0.05628 -0.02078 0.000001000.00000 135 D58 0.05897 -0.01977 0.000001000.00000 136 D59 0.05238 -0.05303 0.000001000.00000 137 D60 0.18231 -0.12093 0.000001000.00000 138 D61 0.18500 -0.11992 0.000001000.00000 139 D62 0.17841 -0.15318 0.000001000.00000 140 D63 0.08081 -0.00151 0.000001000.00000 141 D64 0.08349 -0.00051 0.000001000.00000 142 D65 0.07690 -0.03376 0.000001000.00000 143 D66 -0.07748 -0.03020 0.000001000.00000 144 D67 -0.07906 -0.02478 0.000001000.00000 145 D68 -0.08789 -0.00760 0.000001000.00000 146 D69 -0.02396 0.02282 0.000001000.00000 147 D70 -0.01246 0.01860 0.000001000.00000 148 D71 -0.01040 -0.01362 0.000001000.00000 149 D72 -0.03525 0.00114 0.000001000.00000 150 D73 -0.02376 -0.00308 0.000001000.00000 151 D74 -0.02169 -0.03530 0.000001000.00000 152 D75 -0.03737 -0.00025 0.000001000.00000 153 D76 -0.02588 -0.00447 0.000001000.00000 154 D77 -0.02381 -0.03669 0.000001000.00000 155 D78 0.00864 0.01953 0.000001000.00000 156 D79 0.06347 -0.03702 0.000001000.00000 157 D80 -0.20015 0.18303 0.000001000.00000 158 D81 0.02082 -0.01480 0.000001000.00000 159 D82 0.07565 -0.07135 0.000001000.00000 160 D83 -0.18797 0.14870 0.000001000.00000 161 D84 0.00418 -0.00884 0.000001000.00000 162 D85 0.05901 -0.06539 0.000001000.00000 163 D86 -0.20461 0.15466 0.000001000.00000 164 D87 0.06520 -0.04859 0.000001000.00000 165 D88 0.00109 0.00620 0.000001000.00000 166 D89 0.24859 -0.19347 0.000001000.00000 167 D90 0.18448 -0.13869 0.000001000.00000 168 D91 -0.02205 0.03223 0.000001000.00000 169 D92 -0.08616 0.08702 0.000001000.00000 RFO step: Lambda0=5.614914957D-03 Lambda=-6.56764948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.07852260 RMS(Int)= 0.00497215 Iteration 2 RMS(Cart)= 0.00409247 RMS(Int)= 0.00202112 Iteration 3 RMS(Cart)= 0.00004022 RMS(Int)= 0.00202066 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00202066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65383 0.00271 0.00000 -0.00970 -0.01014 2.64369 R2 2.67873 0.00045 0.00000 -0.00059 -0.00117 2.67756 R3 2.30267 0.00935 0.00000 0.00451 0.00451 2.30717 R4 2.84761 0.01416 0.00000 -0.00821 -0.00795 2.83966 R5 2.07673 -0.00010 0.00000 -0.00188 -0.00188 2.07485 R6 2.63617 0.01936 0.00000 0.03564 0.03480 2.67097 R7 3.61105 0.09521 0.00000 0.03270 0.03261 3.64366 R8 2.05734 -0.00021 0.00000 -0.00049 -0.00060 2.05674 R9 2.78733 0.01269 0.00000 -0.01600 -0.01592 2.77142 R10 4.29763 0.08109 0.00000 0.08924 0.08716 4.38479 R11 3.03552 0.01078 0.00000 0.14872 0.15089 3.18641 R12 2.30550 0.00752 0.00000 0.00456 0.00456 2.31005 R13 2.08138 0.00221 0.00000 0.00234 0.00234 2.08372 R14 2.57667 0.01327 0.00000 0.01583 0.01549 2.59216 R15 2.67401 -0.00426 0.00000 -0.03296 -0.03154 2.64246 R16 2.08288 0.00168 0.00000 0.00160 0.00160 2.08448 R17 2.80189 0.00404 0.00000 -0.00314 -0.00473 2.79716 R18 2.12132 0.00127 0.00000 0.01124 0.01266 2.13398 R19 2.12460 0.00085 0.00000 0.00135 0.00135 2.12595 R20 2.86670 -0.00493 0.00000 0.00145 0.00145 2.86815 R21 2.12176 0.00053 0.00000 0.00059 0.00059 2.12235 R22 2.12426 0.00047 0.00000 0.00017 0.00017 2.12444 R23 2.82384 0.00695 0.00000 0.00587 0.00612 2.82996 R24 2.08969 0.00077 0.00000 0.00130 0.00130 2.09099 R25 2.63543 0.01582 0.00000 0.02628 0.02797 2.66340 R26 2.07590 0.00410 0.00000 0.00187 0.00187 2.07777 A1 1.88925 -0.00053 0.00000 -0.00089 -0.00127 1.88798 A2 2.04243 -0.00233 0.00000 0.00112 0.00076 2.04319 A3 1.89156 0.00496 0.00000 0.00856 0.00897 1.90054 A4 2.34379 -0.00207 0.00000 -0.00731 -0.00764 2.33615 A5 2.12613 -0.00343 0.00000 -0.00661 -0.01320 2.11293 A6 1.85651 -0.00583 0.00000 -0.00960 -0.00992 1.84659 A7 1.60203 0.03523 0.00000 0.06927 0.07045 1.67248 A8 2.25657 0.00297 0.00000 -0.02439 -0.02681 2.22976 A9 1.47995 -0.00187 0.00000 0.06928 0.07046 1.55041 A10 1.92016 -0.01045 0.00000 -0.01227 -0.01404 1.90612 A11 2.26752 0.00060 0.00000 -0.04393 -0.04540 2.22212 A12 1.89061 -0.00394 0.00000 -0.00446 -0.00440 1.88621 A13 1.87964 -0.00964 0.00000 -0.01859 -0.01826 1.86138 A14 2.12506 0.00334 0.00000 0.04841 0.04778 2.17284 A15 1.28582 -0.00202 0.00000 0.06029 0.05715 1.34297 A16 1.58145 0.02976 0.00000 0.02133 0.02294 1.60438 A17 1.96394 0.00173 0.00000 0.08318 0.07046 2.03440 A18 1.89201 0.00500 0.00000 0.00627 0.00652 1.89853 A19 2.02133 -0.00336 0.00000 -0.00897 -0.00910 2.01223 A20 2.36729 -0.00083 0.00000 0.00328 0.00314 2.37043 A21 2.10659 0.00264 0.00000 -0.00914 -0.00790 2.09869 A22 2.07595 0.00137 0.00000 0.01373 0.01494 2.09089 A23 2.09995 -0.00403 0.00000 -0.00514 -0.00771 2.09224 A24 1.40204 0.03483 0.00000 0.07807 0.08035 1.48239 A25 1.95399 -0.01126 0.00000 -0.05549 -0.05546 1.89852 A26 1.43630 -0.00801 0.00000 0.03787 0.03428 1.47058 A27 2.10128 -0.00248 0.00000 -0.01468 -0.01271 2.08858 A28 2.18308 0.00502 0.00000 0.01349 0.00801 2.19109 A29 1.99757 -0.00348 0.00000 -0.00249 -0.00159 1.99598 A30 1.90898 0.00472 0.00000 -0.01431 -0.01586 1.89312 A31 1.90107 0.00061 0.00000 -0.00122 -0.00032 1.90075 A32 1.97498 -0.00470 0.00000 0.00301 0.00059 1.97557 A33 1.85662 -0.00508 0.00000 -0.00010 0.00114 1.85776 A34 1.90676 0.00222 0.00000 0.00356 0.00527 1.91203 A35 1.91169 0.00219 0.00000 0.00883 0.00900 1.92069 A36 1.90857 0.01787 0.00000 0.02062 0.00968 1.91825 A37 1.89516 -0.00193 0.00000 -0.00269 -0.00028 1.89488 A38 1.90557 0.00006 0.00000 0.00921 0.00873 1.91430 A39 1.98376 0.00535 0.00000 0.00733 0.00406 1.98782 A40 1.87946 -0.00006 0.00000 -0.00723 -0.00774 1.87172 A41 1.90575 0.00161 0.00000 0.00088 0.00024 1.90599 A42 1.89149 -0.00525 0.00000 -0.00827 -0.00573 1.88575 A43 1.72230 -0.01370 0.00000 0.00930 0.00612 1.72842 A44 1.82698 -0.00661 0.00000 -0.01226 -0.01180 1.81517 A45 1.53306 0.03677 0.00000 0.08868 0.09092 1.62398 A46 2.00748 0.00137 0.00000 -0.00956 -0.00960 1.99788 A47 2.11414 -0.00838 0.00000 -0.00712 -0.00971 2.10443 A48 2.08613 -0.00029 0.00000 -0.01916 -0.02049 2.06564 A49 2.06667 -0.00036 0.00000 -0.00809 -0.00886 2.05781 A50 2.09355 -0.00274 0.00000 0.01371 0.01363 2.10718 A51 2.11761 0.00243 0.00000 -0.00944 -0.00936 2.10825 D1 3.12086 0.00479 0.00000 0.02430 0.02405 -3.13828 D2 0.07484 -0.00007 0.00000 0.00391 0.00372 0.07857 D3 -0.02769 0.00362 0.00000 -0.00391 -0.00400 -0.03169 D4 -3.10468 -0.00659 0.00000 -0.01148 -0.01170 -3.11637 D5 -2.94998 0.01614 0.00000 0.13185 0.13135 -2.81863 D6 -0.09567 -0.00327 0.00000 -0.00117 -0.00078 -0.09645 D7 1.84996 -0.00359 0.00000 0.00719 0.00625 1.85621 D8 0.31066 0.00998 0.00000 0.10550 0.10527 0.41593 D9 -3.11821 -0.00943 0.00000 -0.02753 -0.02686 3.13811 D10 -1.17259 -0.00975 0.00000 -0.01916 -0.01983 -1.19241 D11 -3.06493 0.02282 0.00000 0.06865 0.06463 -3.00030 D12 0.07704 0.00499 0.00000 -0.00162 -0.00208 0.07496 D13 1.76555 0.03312 0.00000 0.01362 0.01506 1.78062 D14 -0.23968 -0.00017 0.00000 -0.07354 -0.07597 -0.31565 D15 2.90228 -0.01801 0.00000 -0.14380 -0.14268 2.75960 D16 -1.69239 0.01013 0.00000 -0.12856 -0.12553 -1.81793 D17 1.50533 -0.01059 0.00000 -0.00072 -0.00516 1.50016 D18 -1.63589 -0.02843 0.00000 -0.07098 -0.07187 -1.70776 D19 0.05262 -0.00029 0.00000 -0.05574 -0.05473 -0.00211 D20 -2.99186 -0.01018 0.00000 0.00875 0.00914 -2.98273 D21 1.21729 -0.00431 0.00000 0.01944 0.02093 1.23822 D22 -0.87702 -0.01361 0.00000 0.01578 0.01691 -0.86011 D23 1.16567 -0.00368 0.00000 0.02284 0.02104 1.18671 D24 -0.90836 0.00220 0.00000 0.03352 0.03283 -0.87553 D25 -3.00268 -0.00711 0.00000 0.02987 0.02881 -2.97386 D26 -1.10431 -0.00418 0.00000 0.02383 0.02384 -1.08047 D27 3.10484 0.00169 0.00000 0.03451 0.03564 3.14048 D28 1.01053 -0.00761 0.00000 0.03086 0.03162 1.04215 D29 -0.74612 0.00297 0.00000 -0.18775 -0.18805 -0.93416 D30 2.39506 0.02288 0.00000 -0.10932 -0.11110 2.28396 D31 -0.03407 -0.00577 0.00000 0.00340 0.00374 -0.03033 D32 3.02431 0.00734 0.00000 0.01252 0.01310 3.03740 D33 3.10786 -0.02186 0.00000 -0.05995 -0.06060 3.04725 D34 -0.11695 -0.00875 0.00000 -0.05083 -0.05125 -0.16820 D35 -1.93455 -0.00558 0.00000 0.01613 0.01558 -1.91897 D36 1.12383 0.00753 0.00000 0.02525 0.02494 1.14877 D37 -1.12095 0.01020 0.00000 0.06528 0.06521 -1.05573 D38 3.08543 0.00044 0.00000 0.05408 0.05375 3.13918 D39 1.10767 0.00754 0.00000 0.04382 0.04517 1.15284 D40 2.93738 0.00872 0.00000 0.09870 0.10028 3.03766 D41 0.86057 -0.00104 0.00000 0.08751 0.08882 0.94939 D42 -1.11719 0.00606 0.00000 0.07724 0.08024 -1.03695 D43 0.78978 0.01503 0.00000 0.06555 0.06584 0.85562 D44 -1.28703 0.00526 0.00000 0.05436 0.05438 -1.23265 D45 3.01840 0.01236 0.00000 0.04409 0.04580 3.06419 D46 -0.85060 -0.00480 0.00000 0.26428 0.26923 -0.58137 D47 -1.94779 -0.00066 0.00000 0.00671 0.00529 -1.94251 D48 -0.03033 0.00579 0.00000 -0.01422 -0.01415 -0.04449 D49 3.05452 -0.01575 0.00000 -0.09780 -0.09678 2.95774 D50 1.15356 -0.00108 0.00000 -0.00893 -0.01052 1.14304 D51 3.07102 0.00537 0.00000 -0.02985 -0.02996 3.04106 D52 -0.12731 -0.01617 0.00000 -0.11344 -0.11259 -0.23990 D53 3.10443 -0.00749 0.00000 -0.06484 -0.06547 3.03896 D54 0.07236 -0.00080 0.00000 -0.02533 -0.02510 0.04725 D55 0.00237 -0.00711 0.00000 -0.04896 -0.04921 -0.04684 D56 -3.02970 -0.00042 0.00000 -0.00945 -0.00884 -3.03854 D57 0.74829 -0.01246 0.00000 0.07020 0.06820 0.81649 D58 2.77083 -0.01559 0.00000 0.06150 0.06074 2.83156 D59 -1.38173 -0.01552 0.00000 0.07394 0.07244 -1.30929 D60 2.01214 0.02388 0.00000 0.19436 0.19326 2.20540 D61 -2.24851 0.02075 0.00000 0.18566 0.18580 -2.06271 D62 -0.11788 0.02082 0.00000 0.19811 0.19750 0.07962 D63 -1.18321 0.00348 0.00000 0.11477 0.11412 -1.06909 D64 0.83933 0.00036 0.00000 0.10607 0.10666 0.94599 D65 2.96995 0.00042 0.00000 0.11851 0.11837 3.08832 D66 -0.40487 -0.00147 0.00000 -0.15544 -0.15341 -0.55828 D67 -2.45554 -0.00182 0.00000 -0.14658 -0.14559 -2.60113 D68 1.76560 -0.00275 0.00000 -0.15880 -0.15967 1.60594 D69 2.57324 0.00158 0.00000 -0.12378 -0.12379 2.44945 D70 -1.66532 0.00045 0.00000 -0.12882 -0.12835 -1.79367 D71 0.44858 -0.00265 0.00000 -0.12785 -0.12661 0.32197 D72 0.44197 -0.00288 0.00000 -0.11005 -0.10766 0.33430 D73 2.48659 -0.00401 0.00000 -0.11508 -0.11222 2.37437 D74 -1.68268 -0.00710 0.00000 -0.11412 -0.11049 -1.79317 D75 -1.58527 0.00073 0.00000 -0.11692 -0.11723 -1.70250 D76 0.45935 -0.00040 0.00000 -0.12195 -0.12179 0.33756 D77 2.57326 -0.00350 0.00000 -0.12099 -0.12005 2.45321 D78 1.01024 0.01610 0.00000 0.09598 0.09805 1.10828 D79 2.94301 0.00130 0.00000 0.08376 0.08458 3.02760 D80 -0.60821 -0.01746 0.00000 -0.01326 -0.01138 -0.61958 D81 -1.10851 0.01381 0.00000 0.09384 0.09548 -1.01304 D82 0.82427 -0.00100 0.00000 0.08162 0.08201 0.90628 D83 -2.72696 -0.01976 0.00000 -0.01540 -0.01395 -2.74090 D84 3.13201 0.01594 0.00000 0.10662 0.10774 -3.04344 D85 -1.21840 0.00113 0.00000 0.09439 0.09427 -1.12413 D86 1.51356 -0.01763 0.00000 -0.00263 -0.00169 1.51188 D87 -1.34547 0.01513 0.00000 0.04258 0.04433 -1.30114 D88 1.68503 0.00800 0.00000 0.00401 0.00544 1.69047 D89 0.37958 0.02090 0.00000 0.10675 0.10578 0.48536 D90 -2.87311 0.01377 0.00000 0.06818 0.06689 -2.80621 D91 3.09350 0.00156 0.00000 0.00781 0.00881 3.10231 D92 -0.15919 -0.00556 0.00000 -0.03076 -0.03007 -0.18927 Item Value Threshold Converged? Maximum Force 0.095208 0.000450 NO RMS Force 0.014372 0.000300 NO Maximum Displacement 0.372797 0.001800 NO RMS Displacement 0.079549 0.001200 NO Predicted change in Energy=-3.798315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.131217 1.129199 -2.839379 2 6 0 -2.544309 1.714487 -1.637738 3 8 0 -2.982722 2.852472 -1.695971 4 6 0 -2.231705 0.775900 -0.506640 5 1 0 -2.724332 0.880600 0.469003 6 6 0 -1.750644 -0.407958 -1.110629 7 1 0 -1.537025 -1.357476 -0.623436 8 6 0 -1.665093 -0.178621 -2.556629 9 8 0 -1.243511 -0.802404 -3.519693 10 6 0 0.491183 0.781815 -1.622612 11 1 0 0.886094 0.811686 -2.651691 12 6 0 0.558934 -0.375803 -0.889858 13 1 0 0.972301 -1.289424 -1.349389 14 6 0 0.273468 -0.495828 0.557581 15 1 0 -0.498368 -1.307043 0.703905 16 1 0 1.204425 -0.843168 1.085135 17 6 0 -0.224441 0.796843 1.177810 18 1 0 -1.038648 0.551190 1.911345 19 1 0 0.607733 1.285072 1.754829 20 6 0 -0.741660 1.787911 0.181354 21 1 0 -1.210771 2.684920 0.628188 22 6 0 -0.140762 1.908739 -1.087805 23 1 0 -0.288629 2.812091 -1.696908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398981 0.000000 3 O 2.236540 1.220904 0.000000 4 C 2.361480 1.502681 2.508124 0.000000 5 H 3.370308 2.272913 2.939754 1.097963 0.000000 6 C 2.344411 2.326482 3.534267 1.413414 2.259134 7 H 3.383344 3.388272 4.578650 2.246667 2.759004 8 C 1.416902 2.280622 3.415319 2.331226 3.376150 9 O 2.232026 3.401260 4.439475 3.542041 4.575481 10 C 2.911732 3.175582 4.044876 2.942711 3.837206 11 H 3.039771 3.689284 4.477270 3.784600 4.772700 12 C 3.647270 3.815594 4.859518 3.043180 3.768938 13 H 4.207330 4.633915 5.737389 3.904029 4.656249 14 C 4.467948 4.200570 5.185787 3.004288 3.299880 15 H 4.599601 4.335759 5.406753 2.967916 3.129837 16 H 5.515301 5.292319 6.238950 4.118508 4.334297 17 C 4.459154 3.761804 4.482448 2.620480 2.599784 18 H 4.908888 4.026942 4.699792 2.705648 2.242854 19 H 5.350971 4.650728 5.220740 3.665502 3.594385 20 C 3.389631 2.562037 3.111270 1.928144 2.199306 21 H 3.910435 2.802585 2.927387 2.444279 2.360461 22 C 2.763622 2.473297 3.055689 2.448085 3.186779 23 H 2.744540 2.509249 2.694396 3.055873 3.788730 6 7 8 9 10 6 C 0.000000 7 H 1.088382 0.000000 8 C 1.466571 2.267893 0.000000 9 O 2.493263 2.963539 1.222428 0.000000 10 C 2.589107 3.112643 2.538573 3.019574 0.000000 11 H 3.288585 3.832830 2.738303 2.809614 1.102656 12 C 2.320329 2.329744 2.786271 3.216649 1.371714 13 H 2.872006 2.613113 3.105988 3.139623 2.143864 14 C 2.624438 2.327041 3.681976 4.361121 2.536338 15 H 2.380984 1.686175 3.642206 4.318412 3.279515 16 H 3.707184 3.270974 4.683823 5.215217 3.237464 17 C 3.002964 3.099750 4.119835 5.065829 2.890451 18 H 3.249497 3.211931 4.570323 5.600925 3.857775 19 H 4.079110 4.152010 5.088890 5.967013 3.416718 20 C 2.740275 3.342716 3.495215 4.545254 2.405499 21 H 3.588989 4.244287 4.306894 5.419171 3.403610 22 C 2.821228 3.582367 2.972895 3.805316 1.398332 23 H 3.584679 4.482870 3.402666 4.159197 2.176155 11 12 13 14 15 11 H 0.000000 12 C 2.149702 0.000000 13 H 2.473476 1.103061 0.000000 14 C 3.519138 1.480195 2.180527 0.000000 15 H 4.203067 2.127246 2.525707 1.129252 0.000000 16 H 4.099237 2.129714 2.485947 1.125006 1.805552 17 C 3.987303 2.502804 3.488758 1.517760 2.173926 18 H 4.959213 3.355343 4.250196 2.156519 2.280974 19 H 4.440608 3.123341 4.049335 2.171806 3.007817 20 C 3.410095 2.742390 3.840680 2.527350 3.148172 21 H 4.320122 3.847642 4.946921 3.510714 4.055739 22 C 2.168802 2.397476 3.396407 2.942928 3.698562 23 H 2.508627 3.395934 4.305013 4.042401 4.772333 16 17 18 19 20 16 H 0.000000 17 C 2.177127 0.000000 18 H 2.767351 1.123099 0.000000 19 H 2.309532 1.124203 1.809323 0.000000 20 C 3.395090 1.497550 2.147219 2.132962 0.000000 21 H 4.299927 2.199947 2.495781 2.556531 1.106504 22 C 3.755554 2.525139 3.412337 3.004958 1.409412 23 H 4.830102 3.511317 4.323620 3.879399 2.186790 21 22 23 21 H 0.000000 22 C 2.166104 0.000000 23 H 2.504514 1.099507 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 8 0 -1.998869 0.218876 0.166507 2 6 0 -1.497022 -1.012701 -0.267676 3 8 0 -2.087445 -2.015007 0.102988 4 6 0 -0.230041 -0.776709 -1.040409 5 1 0 0.170204 -1.541203 -1.719287 6 6 0 -0.097573 0.626735 -1.143067 7 1 0 0.629205 1.179304 -1.735551 8 6 0 -1.182162 1.243653 -0.372412 9 8 0 -1.490940 2.381561 -0.049690 10 6 0 0.615342 0.726520 1.343953 11 1 0 0.082121 1.381731 2.052630 12 6 0 1.486227 1.261779 0.429263 13 1 0 1.619396 2.355541 0.377350 14 6 0 2.421900 0.491757 -0.420771 15 1 0 2.251477 0.785825 -1.497660 16 1 0 3.475819 0.795635 -0.170667 17 6 0 2.264776 -1.010652 -0.273549 18 1 0 2.370280 -1.482322 -1.287328 19 1 0 3.091974 -1.416538 0.370527 20 6 0 0.959418 -1.427719 0.330398 21 1 0 0.786350 -2.520577 0.338131 22 6 0 0.351741 -0.646705 1.333986 23 1 0 -0.414430 -1.076589 1.995119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840716 0.9635664 0.7035610 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 477.7769880846 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.008796 -0.016571 -0.003586 Ang= -2.19 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) = -0.258051717519E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9995 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 8 -0.006376850 -0.001305203 -0.005352632 2 6 -0.007084153 -0.000258824 -0.001091696 3 8 -0.004486282 0.000903909 -0.000984181 4 6 -0.009687683 -0.004829220 -0.001097608 5 1 -0.008559373 -0.006304839 -0.003722195 6 6 -0.004060954 0.000416233 0.005163290 7 1 -0.017308254 -0.005827510 -0.010234831 8 6 -0.003150064 -0.002360320 -0.006244040 9 8 -0.003130565 -0.002019028 -0.001690104 10 6 0.018616588 0.011874678 -0.000149703 11 1 -0.001032741 -0.000065698 -0.000847275 12 6 -0.002081228 -0.010255833 -0.001219626 13 1 -0.001269597 -0.001074956 -0.002266633 14 6 0.008514920 0.004321167 0.007006080 15 1 0.008282377 -0.001063412 0.009360923 16 1 0.000098498 0.001163856 0.000498789 17 6 0.001422542 0.001641035 0.002356516 18 1 0.000676185 0.001280779 0.001691093 19 1 0.000219041 0.000306263 -0.000127970 20 6 0.014097899 0.003217067 -0.004951711 21 1 -0.001762952 -0.000370292 -0.001050808 22 6 0.016399288 0.008854104 0.014848950 23 1 0.001663359 0.001756044 0.000105371 ------------------------------------------------------------------- Cartesian Forces: Max 0.018616588 RMS 0.006228754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035475003 RMS 0.005107874 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05615 0.00336 0.00750 0.00973 0.01161 Eigenvalues --- 0.01304 0.01552 0.01637 0.01977 0.02100 Eigenvalues --- 0.02287 0.02542 0.02633 0.03072 0.03531 Eigenvalues --- 0.03742 0.03834 0.03968 0.04062 0.04130 Eigenvalues --- 0.04992 0.05222 0.05534 0.05739 0.06453 Eigenvalues --- 0.07165 0.07711 0.08534 0.10609 0.10868 Eigenvalues --- 0.11232 0.11287 0.11316 0.13369 0.14254 Eigenvalues --- 0.15631 0.15768 0.17750 0.22926 0.26959 Eigenvalues --- 0.28974 0.30258 0.31657 0.32101 0.32333 Eigenvalues --- 0.33297 0.34378 0.34642 0.34900 0.35668 Eigenvalues --- 0.36043 0.36633 0.38575 0.38919 0.40326 Eigenvalues --- 0.41970 0.44785 0.50846 0.55048 0.58653 Eigenvalues --- 0.70645 1.17664 1.187881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D80 D89 D15 1 0.56409 0.32461 0.19117 -0.19066 0.16314 D86 D52 D83 D8 D11 1 0.16233 0.15870 0.15602 -0.15543 -0.15111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00427 0.00891 0.00621 -0.05615 2 R2 0.00394 0.00467 -0.00547 0.00336 3 R3 0.00293 0.00113 0.00182 0.00750 4 R4 0.00557 -0.03252 0.00142 0.00973 5 R5 0.00868 -0.02119 0.00032 0.01161 6 R6 0.05911 -0.12240 -0.00245 0.01304 7 R7 -0.18347 0.56409 0.00376 0.01552 8 R8 -0.00063 -0.00127 -0.00663 0.01637 9 R9 -0.01759 0.01049 -0.00392 0.01977 10 R10 -0.02221 0.32461 -0.00658 0.02100 11 R11 0.33399 -0.00408 -0.00196 0.02287 12 R12 0.00378 -0.00171 0.00048 0.02542 13 R13 0.00075 0.00041 0.00200 0.02633 14 R14 0.03629 -0.09275 0.00448 0.03072 15 R15 -0.04529 0.10091 0.00163 0.03531 16 R16 0.00418 0.00216 0.00016 0.03742 17 R17 0.00300 -0.00511 -0.00332 0.03834 18 R18 -0.00092 -0.00202 0.00175 0.03968 19 R19 0.00027 0.00117 0.00873 0.04062 20 R20 0.00344 0.01243 -0.00160 0.04130 21 R21 -0.00079 -0.00185 -0.00226 0.04992 22 R22 -0.00202 0.00520 0.00732 0.05222 23 R23 0.01842 -0.03545 -0.00522 0.05534 24 R24 0.00611 -0.00907 0.00535 0.05739 25 R25 0.06262 -0.13293 0.01485 0.06453 26 R26 -0.00102 0.00381 -0.00161 0.07165 27 A1 0.00690 -0.01238 0.00006 0.07711 28 A2 -0.00162 0.00129 -0.00175 0.08534 29 A3 0.00637 -0.01584 0.00802 0.10609 30 A4 -0.00659 0.01550 0.00242 0.10868 31 A5 -0.02607 0.00372 -0.00108 0.11232 32 A6 -0.01951 0.04134 0.00200 0.11287 33 A7 0.07437 -0.07828 0.00155 0.11316 34 A8 -0.04787 0.04408 -0.00088 0.13369 35 A9 0.11135 -0.08575 0.00726 0.14254 36 A10 0.01259 -0.03133 0.00413 0.15631 37 A11 -0.03096 -0.00095 0.00055 0.15768 38 A12 0.00192 0.00509 -0.00407 0.17750 39 A13 -0.03333 0.01129 -0.01228 0.22926 40 A14 0.02261 0.00259 0.00212 0.26959 41 A15 0.08096 -0.05946 0.00330 0.28974 42 A16 0.04031 -0.04386 -0.00932 0.30258 43 A17 -0.01435 0.05554 0.00770 0.31657 44 A18 0.00155 -0.01233 0.00029 0.32101 45 A19 -0.00842 0.00195 0.00223 0.32333 46 A20 0.00585 0.01000 0.00389 0.33297 47 A21 -0.01110 0.02450 -0.00024 0.34378 48 A22 0.02447 -0.02480 -0.00571 0.34642 49 A23 -0.01406 0.00282 -0.00428 0.34900 50 A24 0.08713 -0.06257 0.00156 0.35668 51 A25 -0.04286 -0.00630 -0.00333 0.36043 52 A26 0.06015 -0.03268 -0.00031 0.36633 53 A27 -0.01212 0.01304 -0.00292 0.38575 54 A28 0.00258 0.00705 0.00738 0.38919 55 A29 -0.00545 -0.00583 0.00397 0.40326 56 A30 0.00119 -0.00038 0.01393 0.41970 57 A31 -0.00147 -0.00866 0.02022 0.44785 58 A32 -0.01526 0.01133 0.01440 0.50846 59 A33 -0.00095 0.00611 0.00116 0.55048 60 A34 0.01020 0.01858 -0.02231 0.58653 61 A35 0.00699 -0.02697 0.04178 0.70645 62 A36 -0.04213 0.04808 -0.00053 1.17664 63 A37 0.00296 0.00956 0.00719 1.18788 64 A38 -0.00048 -0.01693 0.000001000.00000 65 A39 -0.00814 0.01727 0.000001000.00000 66 A40 0.00442 -0.00028 0.000001000.00000 67 A41 -0.00465 0.01512 0.000001000.00000 68 A42 0.00656 -0.02560 0.000001000.00000 69 A43 0.05717 -0.07507 0.000001000.00000 70 A44 0.00910 -0.01947 0.000001000.00000 71 A45 0.12556 -0.10778 0.000001000.00000 72 A46 -0.01714 0.01540 0.000001000.00000 73 A47 -0.04255 0.05451 0.000001000.00000 74 A48 -0.03856 0.03370 0.000001000.00000 75 A49 -0.01988 0.02482 0.000001000.00000 76 A50 0.02572 -0.03792 0.000001000.00000 77 A51 -0.01193 0.02076 0.000001000.00000 78 D1 0.00049 -0.04001 0.000001000.00000 79 D2 0.02168 -0.05154 0.000001000.00000 80 D3 -0.00672 0.02354 0.000001000.00000 81 D4 0.00754 0.02857 0.000001000.00000 82 D5 0.18085 -0.14250 0.000001000.00000 83 D6 -0.02649 0.05633 0.000001000.00000 84 D7 0.00826 0.00519 0.000001000.00000 85 D8 0.20654 -0.15543 0.000001000.00000 86 D9 -0.00080 0.04340 0.000001000.00000 87 D10 0.03395 -0.00774 0.000001000.00000 88 D11 0.12622 -0.15111 0.000001000.00000 89 D12 0.02194 -0.04043 0.000001000.00000 90 D13 0.05491 -0.08306 0.000001000.00000 91 D14 -0.09190 0.05247 0.000001000.00000 92 D15 -0.19618 0.16314 0.000001000.00000 93 D16 -0.16321 0.12051 0.000001000.00000 94 D17 0.04648 -0.06927 0.000001000.00000 95 D18 -0.05779 0.04140 0.000001000.00000 96 D19 -0.02482 -0.00123 0.000001000.00000 97 D20 0.00234 -0.01424 0.000001000.00000 98 D21 -0.00308 0.00290 0.000001000.00000 99 D22 -0.00456 0.00595 0.000001000.00000 100 D23 0.01385 -0.00586 0.000001000.00000 101 D24 0.00843 0.01128 0.000001000.00000 102 D25 0.00695 0.01433 0.000001000.00000 103 D26 0.01409 -0.00819 0.000001000.00000 104 D27 0.00867 0.00895 0.000001000.00000 105 D28 0.00719 0.01200 0.000001000.00000 106 D29 -0.15960 0.00644 0.000001000.00000 107 D30 -0.03809 -0.12130 0.000001000.00000 108 D31 -0.01074 0.01347 0.000001000.00000 109 D32 -0.02999 0.00624 0.000001000.00000 110 D33 -0.11385 0.12008 0.000001000.00000 111 D34 -0.13310 0.11285 0.000001000.00000 112 D35 0.01008 0.01631 0.000001000.00000 113 D36 -0.00917 0.00908 0.000001000.00000 114 D37 0.04077 -0.01965 0.000001000.00000 115 D38 0.02785 -0.01157 0.000001000.00000 116 D39 0.01565 0.00553 0.000001000.00000 117 D40 0.05441 -0.00584 0.000001000.00000 118 D41 0.04150 0.00224 0.000001000.00000 119 D42 0.02930 0.01934 0.000001000.00000 120 D43 0.05133 -0.02712 0.000001000.00000 121 D44 0.03842 -0.01904 0.000001000.00000 122 D45 0.02622 -0.00194 0.000001000.00000 123 D46 0.21763 -0.00656 0.000001000.00000 124 D47 -0.00841 0.01842 0.000001000.00000 125 D48 -0.00933 -0.02332 0.000001000.00000 126 D49 -0.14782 0.10739 0.000001000.00000 127 D50 -0.02184 0.06972 0.000001000.00000 128 D51 -0.02276 0.02799 0.000001000.00000 129 D52 -0.16125 0.15870 0.000001000.00000 130 D53 -0.08090 0.07559 0.000001000.00000 131 D54 -0.03418 0.01632 0.000001000.00000 132 D55 -0.06639 0.02293 0.000001000.00000 133 D56 -0.01966 -0.03635 0.000001000.00000 134 D57 0.07026 -0.01010 0.000001000.00000 135 D58 0.06899 -0.00769 0.000001000.00000 136 D59 0.06648 -0.04091 0.000001000.00000 137 D60 0.22346 -0.11436 0.000001000.00000 138 D61 0.22220 -0.11195 0.000001000.00000 139 D62 0.21968 -0.14517 0.000001000.00000 140 D63 0.09089 0.01155 0.000001000.00000 141 D64 0.08962 0.01397 0.000001000.00000 142 D65 0.08711 -0.01926 0.000001000.00000 143 D66 -0.09341 -0.05334 0.000001000.00000 144 D67 -0.09180 -0.04625 0.000001000.00000 145 D68 -0.10500 -0.02760 0.000001000.00000 146 D69 -0.07326 0.00750 0.000001000.00000 147 D70 -0.06652 0.00317 0.000001000.00000 148 D71 -0.06399 -0.03048 0.000001000.00000 149 D72 -0.07179 -0.01295 0.000001000.00000 150 D73 -0.06506 -0.01728 0.000001000.00000 151 D74 -0.06252 -0.05092 0.000001000.00000 152 D75 -0.08069 -0.01560 0.000001000.00000 153 D76 -0.07396 -0.01993 0.000001000.00000 154 D77 -0.07143 -0.05357 0.000001000.00000 155 D78 0.03941 0.03009 0.000001000.00000 156 D79 0.07512 -0.02781 0.000001000.00000 157 D80 -0.13470 0.19117 0.000001000.00000 158 D81 0.04455 -0.00506 0.000001000.00000 159 D82 0.08025 -0.06296 0.000001000.00000 160 D83 -0.12956 0.15602 0.000001000.00000 161 D84 0.03818 0.00125 0.000001000.00000 162 D85 0.07388 -0.05665 0.000001000.00000 163 D86 -0.13593 0.16233 0.000001000.00000 164 D87 0.06980 -0.04597 0.000001000.00000 165 D88 0.02643 0.00807 0.000001000.00000 166 D89 0.20661 -0.19066 0.000001000.00000 167 D90 0.16324 -0.13662 0.000001000.00000 168 D91 -0.00521 0.03180 0.000001000.00000 169 D92 -0.04858 0.08584 0.000001000.00000 RFO step: Lambda0=6.789660781D-04 Lambda=-1.89762355D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.03277594 RMS(Int)= 0.00378420 Iteration 2 RMS(Cart)= 0.00388057 RMS(Int)= 0.00045273 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00045265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64369 0.00301 0.00000 0.00529 0.00522 2.64891 R2 2.67756 0.00169 0.00000 -0.00011 -0.00018 2.67738 R3 2.30717 0.00250 0.00000 0.00057 0.00057 2.30774 R4 2.83966 0.00670 0.00000 -0.00517 -0.00513 2.83453 R5 2.07485 -0.00007 0.00000 -0.00486 -0.00486 2.06999 R6 2.67097 0.00284 0.00000 -0.00787 -0.00812 2.66285 R7 3.64366 0.03548 0.00000 0.08801 0.08842 3.73208 R8 2.05674 0.00072 0.00000 -0.00372 -0.00314 2.05360 R9 2.77142 0.00825 0.00000 0.00880 0.00882 2.78024 R10 4.38479 0.02720 0.00000 0.01414 0.01355 4.39834 R11 3.18641 0.01108 0.00000 0.25324 0.25386 3.44027 R12 2.31005 0.00128 0.00000 -0.00062 -0.00062 2.30943 R13 2.08372 0.00042 0.00000 -0.00025 -0.00025 2.08346 R14 2.59216 0.00877 0.00000 0.02174 0.02166 2.61382 R15 2.64246 0.00265 0.00000 -0.00340 -0.00307 2.63940 R16 2.08448 0.00136 0.00000 -0.00077 -0.00077 2.08371 R17 2.79716 0.00358 0.00000 0.00509 0.00422 2.80138 R18 2.13398 0.00067 0.00000 0.00286 0.00247 2.13644 R19 2.12595 -0.00004 0.00000 -0.00057 -0.00057 2.12538 R20 2.86815 -0.00108 0.00000 0.00324 0.00328 2.87143 R21 2.12235 0.00033 0.00000 0.00026 0.00026 2.12261 R22 2.12444 0.00023 0.00000 0.00157 0.00157 2.12601 R23 2.82996 0.00223 0.00000 -0.00673 -0.00671 2.82325 R24 2.09099 0.00002 0.00000 -0.00146 -0.00146 2.08953 R25 2.66340 -0.00158 0.00000 -0.01108 -0.01066 2.65274 R26 2.07777 0.00116 0.00000 0.00203 0.00203 2.07980 A1 1.88798 -0.00090 0.00000 -0.00248 -0.00242 1.88556 A2 2.04319 -0.00136 0.00000 -0.00347 -0.00376 2.03942 A3 1.90054 0.00162 0.00000 0.00215 0.00207 1.90260 A4 2.33615 -0.00001 0.00000 0.00430 0.00400 2.34015 A5 2.11293 -0.00186 0.00000 -0.00069 -0.00185 2.11107 A6 1.84659 -0.00109 0.00000 0.00230 0.00232 1.84891 A7 1.67248 0.01064 0.00000 0.00549 0.00551 1.67800 A8 2.22976 -0.00084 0.00000 -0.02797 -0.02873 2.20103 A9 1.55041 0.00147 0.00000 0.04879 0.04933 1.59974 A10 1.90612 -0.00309 0.00000 -0.00048 -0.00062 1.90550 A11 2.22212 0.00043 0.00000 0.00654 0.00523 2.22735 A12 1.88621 -0.00077 0.00000 0.00069 0.00072 1.88693 A13 1.86138 -0.00176 0.00000 0.00115 0.00069 1.86207 A14 2.17284 -0.00010 0.00000 -0.01098 -0.01144 2.16140 A15 1.34297 -0.00050 0.00000 0.04183 0.04251 1.38548 A16 1.60438 0.00900 0.00000 0.00484 0.00457 1.60895 A17 2.03440 -0.00105 0.00000 -0.05408 -0.05385 1.98055 A18 1.89853 0.00108 0.00000 -0.00179 -0.00185 1.89668 A19 2.01223 -0.00066 0.00000 0.00468 0.00444 2.01667 A20 2.37043 -0.00010 0.00000 -0.00081 -0.00105 2.36938 A21 2.09869 0.00165 0.00000 -0.00134 -0.00146 2.09723 A22 2.09089 0.00082 0.00000 -0.00440 -0.00448 2.08641 A23 2.09224 -0.00255 0.00000 0.00327 0.00234 2.09458 A24 1.48239 0.01045 0.00000 0.03032 0.03172 1.51411 A25 1.89852 -0.00403 0.00000 -0.04076 -0.04110 1.85743 A26 1.47058 -0.00152 0.00000 0.03645 0.03691 1.50749 A27 2.08858 0.00070 0.00000 0.00361 0.00392 2.09250 A28 2.19109 -0.00186 0.00000 -0.03220 -0.03375 2.15734 A29 1.99598 0.00032 0.00000 0.02337 0.02374 2.01972 A30 1.89312 0.00046 0.00000 -0.00512 -0.00609 1.88704 A31 1.90075 0.00033 0.00000 0.00256 0.00286 1.90361 A32 1.97557 -0.00043 0.00000 0.01217 0.01203 1.98760 A33 1.85776 -0.00134 0.00000 -0.00614 -0.00599 1.85177 A34 1.91203 0.00030 0.00000 -0.00285 -0.00214 1.90989 A35 1.92069 0.00061 0.00000 -0.00177 -0.00190 1.91879 A36 1.91825 0.00560 0.00000 -0.01296 -0.01361 1.90464 A37 1.89488 -0.00083 0.00000 0.00341 0.00377 1.89865 A38 1.91430 0.00084 0.00000 0.00396 0.00414 1.91844 A39 1.98782 0.00126 0.00000 0.00044 -0.00052 1.98730 A40 1.87172 -0.00032 0.00000 -0.00578 -0.00592 1.86580 A41 1.90599 0.00068 0.00000 0.00515 0.00555 1.91154 A42 1.88575 -0.00171 0.00000 -0.00762 -0.00745 1.87831 A43 1.72842 -0.00347 0.00000 0.01346 0.01369 1.74212 A44 1.81517 -0.00214 0.00000 -0.02747 -0.02776 1.78741 A45 1.62398 0.01128 0.00000 0.01886 0.01948 1.64346 A46 1.99788 0.00005 0.00000 0.00798 0.00842 2.00630 A47 2.10443 -0.00204 0.00000 -0.01448 -0.01537 2.08905 A48 2.06564 -0.00104 0.00000 0.00311 0.00337 2.06901 A49 2.05781 0.00110 0.00000 0.00367 0.00341 2.06122 A50 2.10718 -0.00113 0.00000 -0.00348 -0.00369 2.10349 A51 2.10825 -0.00045 0.00000 -0.00512 -0.00523 2.10302 D1 -3.13828 0.00251 0.00000 0.02761 0.02749 -3.11079 D2 0.07857 -0.00043 0.00000 -0.00637 -0.00641 0.07216 D3 -0.03169 0.00135 0.00000 0.00185 0.00195 -0.02975 D4 -3.11637 -0.00313 0.00000 -0.02777 -0.02762 3.13919 D5 -2.81863 0.00740 0.00000 0.07085 0.07128 -2.74735 D6 -0.09645 -0.00070 0.00000 0.00842 0.00839 -0.08806 D7 1.85621 -0.00055 0.00000 0.01032 0.01018 1.86639 D8 0.41593 0.00383 0.00000 0.02937 0.02968 0.44561 D9 3.13811 -0.00427 0.00000 -0.03306 -0.03321 3.10490 D10 -1.19241 -0.00412 0.00000 -0.03115 -0.03142 -1.22383 D11 -3.00030 0.00856 0.00000 0.05488 0.05513 -2.94516 D12 0.07496 0.00134 0.00000 -0.00723 -0.00713 0.06783 D13 1.78062 0.01039 0.00000 -0.00120 -0.00156 1.77905 D14 -0.31565 -0.00060 0.00000 -0.00351 -0.00269 -0.31835 D15 2.75960 -0.00782 0.00000 -0.06562 -0.06496 2.69465 D16 -1.81793 0.00124 0.00000 -0.05960 -0.05939 -1.87732 D17 1.50016 -0.00177 0.00000 0.04795 0.04821 1.54838 D18 -1.70776 -0.00899 0.00000 -0.01417 -0.01405 -1.72182 D19 -0.00211 0.00006 0.00000 -0.00814 -0.00848 -0.01059 D20 -2.98273 -0.00333 0.00000 0.00557 0.00590 -2.97682 D21 1.23822 -0.00144 0.00000 0.00064 0.00073 1.23895 D22 -0.86011 -0.00351 0.00000 -0.00298 -0.00298 -0.86309 D23 1.18671 -0.00202 0.00000 0.00084 0.00122 1.18792 D24 -0.87553 -0.00013 0.00000 -0.00409 -0.00396 -0.87949 D25 -2.97386 -0.00219 0.00000 -0.00771 -0.00767 -2.98153 D26 -1.08047 -0.00092 0.00000 0.01017 0.01050 -1.06996 D27 3.14048 0.00097 0.00000 0.00524 0.00532 -3.13738 D28 1.04215 -0.00110 0.00000 0.00162 0.00162 1.04377 D29 -0.93416 -0.00070 0.00000 -0.08148 -0.08019 -1.01436 D30 2.28396 0.00765 0.00000 -0.01037 -0.00945 2.27452 D31 -0.03033 -0.00179 0.00000 0.00380 0.00366 -0.02667 D32 3.03740 0.00401 0.00000 0.04249 0.04216 3.07956 D33 3.04725 -0.00873 0.00000 -0.05533 -0.05494 2.99232 D34 -0.16820 -0.00293 0.00000 -0.01663 -0.01644 -0.18464 D35 -1.91897 -0.00301 0.00000 0.00076 0.00120 -1.91776 D36 1.14877 0.00279 0.00000 0.03945 0.03970 1.18847 D37 -1.05573 0.00462 0.00000 0.02856 0.02830 -1.02743 D38 3.13918 0.00069 0.00000 0.01813 0.01795 -3.12606 D39 1.15284 0.00101 0.00000 -0.01687 -0.01619 1.13665 D40 3.03766 0.00414 0.00000 0.01335 0.01360 3.05126 D41 0.94939 0.00021 0.00000 0.00292 0.00324 0.95263 D42 -1.03695 0.00053 0.00000 -0.03207 -0.03089 -1.06784 D43 0.85562 0.00652 0.00000 0.03104 0.03068 0.88630 D44 -1.23265 0.00259 0.00000 0.02061 0.02032 -1.21233 D45 3.06419 0.00291 0.00000 -0.01439 -0.01381 3.05038 D46 -0.58137 -0.00085 0.00000 0.05547 0.05497 -0.52640 D47 -1.94251 0.00106 0.00000 0.04696 0.04636 -1.89615 D48 -0.04449 0.00245 0.00000 0.01756 0.01755 -0.02694 D49 2.95774 -0.00523 0.00000 -0.02841 -0.02746 2.93028 D50 1.14304 -0.00083 0.00000 -0.00413 -0.00501 1.13803 D51 3.04106 0.00056 0.00000 -0.03354 -0.03382 3.00724 D52 -0.23990 -0.00712 0.00000 -0.07951 -0.07883 -0.31872 D53 3.03896 -0.00382 0.00000 -0.04942 -0.04920 2.98976 D54 0.04725 -0.00020 0.00000 -0.01217 -0.01204 0.03521 D55 -0.04684 -0.00196 0.00000 0.00134 0.00175 -0.04508 D56 -3.03854 0.00165 0.00000 0.03860 0.03891 -2.99963 D57 0.81649 -0.00346 0.00000 0.02508 0.02568 0.84216 D58 2.83156 -0.00462 0.00000 0.01642 0.01685 2.84841 D59 -1.30929 -0.00389 0.00000 0.02433 0.02485 -1.28444 D60 2.20540 0.00890 0.00000 0.09767 0.09705 2.30244 D61 -2.06271 0.00775 0.00000 0.08901 0.08821 -1.97450 D62 0.07962 0.00848 0.00000 0.09692 0.09621 0.17583 D63 -1.06909 0.00162 0.00000 0.05272 0.05259 -1.01650 D64 0.94599 0.00047 0.00000 0.04406 0.04376 0.98974 D65 3.08832 0.00120 0.00000 0.05197 0.05176 3.14008 D66 -0.55828 -0.00066 0.00000 -0.01728 -0.01749 -0.57577 D67 -2.60113 -0.00057 0.00000 -0.01447 -0.01469 -2.61582 D68 1.60594 -0.00070 0.00000 -0.00736 -0.00793 1.59801 D69 2.44945 -0.00017 0.00000 -0.03132 -0.03178 2.41766 D70 -1.79367 -0.00056 0.00000 -0.03409 -0.03440 -1.82808 D71 0.32197 -0.00129 0.00000 -0.04071 -0.04134 0.28063 D72 0.33430 -0.00069 0.00000 -0.03093 -0.03056 0.30374 D73 2.37437 -0.00107 0.00000 -0.03370 -0.03318 2.34119 D74 -1.79317 -0.00180 0.00000 -0.04033 -0.04012 -1.83329 D75 -1.70250 0.00040 0.00000 -0.02078 -0.02097 -1.72348 D76 0.33756 0.00002 0.00000 -0.02355 -0.02359 0.31397 D77 2.45321 -0.00071 0.00000 -0.03018 -0.03053 2.42268 D78 1.10828 0.00365 0.00000 0.00107 0.00141 1.10970 D79 3.02760 -0.00068 0.00000 -0.02051 -0.02023 3.00736 D80 -0.61958 -0.00709 0.00000 -0.02606 -0.02604 -0.64563 D81 -1.01304 0.00336 0.00000 -0.00741 -0.00720 -1.02024 D82 0.90628 -0.00096 0.00000 -0.02899 -0.02885 0.87743 D83 -2.74090 -0.00737 0.00000 -0.03454 -0.03466 -2.77556 D84 -3.04344 0.00432 0.00000 0.00088 0.00095 -3.04249 D85 -1.12413 -0.00001 0.00000 -0.02070 -0.02069 -1.14482 D86 1.51188 -0.00642 0.00000 -0.02625 -0.02650 1.48538 D87 -1.30114 0.00592 0.00000 0.02631 0.02634 -1.27480 D88 1.69047 0.00224 0.00000 -0.01082 -0.01067 1.67980 D89 0.48536 0.00842 0.00000 0.05111 0.05124 0.53660 D90 -2.80621 0.00474 0.00000 0.01397 0.01423 -2.79199 D91 3.10231 0.00206 0.00000 0.04644 0.04637 -3.13451 D92 -0.18927 -0.00162 0.00000 0.00930 0.00936 -0.17991 Item Value Threshold Converged? Maximum Force 0.035475 0.000450 NO RMS Force 0.005108 0.000300 NO Maximum Displacement 0.137103 0.001800 NO RMS Displacement 0.034220 0.001200 NO Predicted change in Energy=-1.078646D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.143020 1.121191 -2.862258 2 6 0 -2.550379 1.710639 -1.657477 3 8 0 -3.009737 2.840217 -1.723703 4 6 0 -2.249702 0.771026 -0.527600 5 1 0 -2.789606 0.841726 0.422865 6 6 0 -1.771849 -0.412246 -1.125208 7 1 0 -1.609577 -1.376316 -0.650655 8 6 0 -1.683968 -0.188407 -2.576659 9 8 0 -1.294992 -0.832272 -3.539809 10 6 0 0.525204 0.798860 -1.596796 11 1 0 0.903442 0.835450 -2.631760 12 6 0 0.543811 -0.390968 -0.891719 13 1 0 0.914314 -1.310287 -1.374861 14 6 0 0.303199 -0.483480 0.568121 15 1 0 -0.447488 -1.309237 0.749102 16 1 0 1.252271 -0.807717 1.077131 17 6 0 -0.204225 0.806306 1.190890 18 1 0 -1.012210 0.557470 1.930422 19 1 0 0.623516 1.305599 1.766436 20 6 0 -0.723641 1.793759 0.197325 21 1 0 -1.218360 2.680239 0.635557 22 6 0 -0.089292 1.926633 -1.047871 23 1 0 -0.227411 2.837019 -1.650701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.401745 0.000000 3 O 2.236640 1.221206 0.000000 4 C 2.363181 1.499967 2.507961 0.000000 5 H 3.359793 2.267170 2.941118 1.095389 0.000000 6 C 2.346602 2.322942 3.531159 1.409117 2.237142 7 H 3.378356 3.380545 4.570671 2.244099 2.732147 8 C 1.416807 2.280775 3.414346 2.332211 3.358683 9 O 2.234780 3.403757 4.441370 3.543365 4.554000 10 C 2.970641 3.208462 4.083999 2.973896 3.881859 11 H 3.068502 3.693786 4.489613 3.791300 4.792637 12 C 3.659058 3.818003 4.874470 3.047381 3.789371 13 H 4.179919 4.605427 5.722460 3.880813 4.645643 14 C 4.508487 4.232062 5.222544 3.048228 3.367894 15 H 4.671588 4.396979 5.467893 3.034047 3.196653 16 H 5.546844 5.317926 6.270312 4.163101 4.414238 17 C 4.504008 3.799401 4.527974 2.671784 2.697278 18 H 4.956440 4.070477 4.749072 2.760230 2.347907 19 H 5.395604 4.686240 5.266560 3.715341 3.697264 20 C 3.439191 2.604644 3.164121 1.974934 2.285923 21 H 3.939586 2.823544 2.966603 2.462051 2.427793 22 C 2.856315 2.544645 3.133749 2.504692 3.260641 23 H 2.842797 2.581658 2.783285 3.101507 3.853013 6 7 8 9 10 6 C 0.000000 7 H 1.086721 0.000000 8 C 1.471237 2.264101 0.000000 9 O 2.496821 2.956713 1.222098 0.000000 10 C 2.639247 3.191216 2.610606 3.122339 0.000000 11 H 3.314155 3.889980 2.783165 2.904989 1.102521 12 C 2.327499 2.380358 2.800545 3.253970 1.383174 13 H 2.843286 2.626568 3.074736 3.129940 2.156192 14 C 2.679227 2.437474 3.731694 4.421646 2.525974 15 H 2.464054 1.820514 3.720999 4.397785 3.300521 16 H 3.761913 3.390977 4.728131 5.273071 3.203061 17 C 3.050676 3.182788 4.168155 5.123887 2.881548 18 H 3.294583 3.279991 4.617507 5.651086 3.855279 19 H 4.129209 4.245198 5.139943 6.033854 3.402614 20 C 2.777462 3.399019 3.542061 4.603114 2.401731 21 H 3.601404 4.273527 4.331772 5.456857 3.400442 22 C 2.882245 3.657666 3.058361 3.908327 1.396709 23 H 3.635816 4.545620 3.483124 4.262881 2.173345 11 12 13 14 15 11 H 0.000000 12 C 2.158976 0.000000 13 H 2.486786 1.102654 0.000000 14 C 3.512706 1.482426 2.198238 0.000000 15 H 4.225509 2.125603 2.523039 1.130557 0.000000 16 H 4.071554 2.133534 2.525679 1.124704 1.802306 17 C 3.980004 2.516006 3.509156 1.519497 2.174828 18 H 4.955855 3.359348 4.257336 2.160959 2.280137 19 H 4.432102 3.154439 4.098191 2.177009 3.003230 20 C 3.401394 2.750543 3.845747 2.525413 3.163749 21 H 4.310528 3.856181 4.951200 3.511240 4.064857 22 C 2.164463 2.407587 3.404673 2.928161 3.718639 23 H 2.499516 3.404517 4.310426 4.028701 4.795720 16 17 18 19 20 16 H 0.000000 17 C 2.177015 0.000000 18 H 2.778438 1.123239 0.000000 19 H 2.310104 1.125035 1.806153 0.000000 20 C 3.383189 1.493997 2.148327 2.124910 0.000000 21 H 4.297074 2.201929 2.495060 2.561451 1.105731 22 C 3.713771 2.506072 3.405381 2.968856 1.403770 23 H 4.786922 3.492703 4.317024 3.840071 2.179412 21 22 23 21 H 0.000000 22 C 2.162556 0.000000 23 H 2.496705 1.100583 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 8 0 -2.019512 0.174221 0.202888 2 6 0 -1.488206 -1.039867 -0.253831 3 8 0 -2.062711 -2.059407 0.095202 4 6 0 -0.249842 -0.761412 -1.053092 5 1 0 0.117109 -1.481245 -1.792730 6 6 0 -0.153414 0.641658 -1.140884 7 1 0 0.509659 1.222505 -1.776426 8 6 0 -1.241527 1.225840 -0.341333 9 8 0 -1.590386 2.354996 -0.030164 10 6 0 0.660788 0.704545 1.368846 11 1 0 0.106947 1.326592 2.091252 12 6 0 1.456410 1.299092 0.406209 13 1 0 1.516639 2.398418 0.345383 14 6 0 2.428184 0.554295 -0.429565 15 1 0 2.273438 0.861184 -1.506613 16 1 0 3.470384 0.879454 -0.159285 17 6 0 2.309820 -0.956044 -0.312362 18 1 0 2.418785 -1.407831 -1.334947 19 1 0 3.152450 -1.359022 0.314763 20 6 0 1.028338 -1.415964 0.302704 21 1 0 0.864030 -2.509094 0.276041 22 6 0 0.454517 -0.676706 1.349029 23 1 0 -0.278985 -1.142057 2.024830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2743098 0.9391340 0.6914354 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 475.4573039443 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.006317 -0.007966 -0.012658 Ang= -1.86 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) = -0.378809979528E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 8 -0.004166116 -0.001296771 -0.002822256 2 6 -0.004881022 0.001146768 -0.001703039 3 8 -0.002139201 -0.000067836 -0.000550330 4 6 -0.009058840 -0.006260595 -0.002838389 5 1 -0.003372857 -0.002095950 -0.000847263 6 6 0.002431261 0.000239168 0.002721083 7 1 -0.010987837 -0.004449842 -0.005633692 8 6 -0.002936895 -0.001182458 -0.003904624 9 8 -0.001897285 -0.000769986 -0.000599874 10 6 0.013736214 -0.002930271 0.001525256 11 1 0.000014284 -0.000250265 -0.000220031 12 6 -0.003589652 0.005259001 -0.003633661 13 1 -0.001830220 -0.000260540 -0.000891395 14 6 0.003058279 -0.000438946 0.003889046 15 1 0.005974011 0.000482538 0.005614076 16 1 0.000537794 0.001419126 -0.000089058 17 6 -0.000436736 -0.000483170 0.001815610 18 1 0.000338496 0.000857126 0.000792105 19 1 0.000466952 -0.000434878 -0.000322919 20 6 0.012370272 0.005075170 -0.001706742 21 1 -0.002018702 -0.000733550 -0.000707843 22 6 0.006620068 0.006001898 0.009884922 23 1 0.001767733 0.001174261 0.000229019 ------------------------------------------------------------------- Cartesian Forces: Max 0.013736214 RMS 0.004078780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022528950 RMS 0.003162906 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 --- -0.05364 0.00507 0.00721 0.00919 0.01161 Eigenvalues --- 0.01330 0.01506 0.01815 0.01952 0.02205 Eigenvalues --- 0.02302 0.02545 0.02645 0.03111 0.03547 Eigenvalues --- 0.03744 0.03859 0.03978 0.04049 0.04217 Eigenvalues --- 0.04979 0.05103 0.05520 0.05692 0.06215 Eigenvalues --- 0.07180 0.07711 0.08530 0.10502 0.10891 Eigenvalues --- 0.11180 0.11239 0.11327 0.13369 0.14243 Eigenvalues --- 0.15556 0.15771 0.17767 0.22724 0.26972 Eigenvalues --- 0.28976 0.30153 0.31673 0.32101 0.32314 Eigenvalues --- 0.33283 0.34382 0.34618 0.34883 0.35696 Eigenvalues --- 0.36052 0.36638 0.38544 0.38860 0.40288 Eigenvalues --- 0.41699 0.44338 0.50902 0.55037 0.58236 Eigenvalues --- 0.69647 1.17664 1.187711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D80 D89 D86 1 0.58382 0.31945 0.19552 -0.18675 0.16425 D8 D83 D15 D90 D11 1 -0.15707 0.15537 0.15145 -0.14144 -0.13908 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00120 0.01119 0.00716 -0.05364 2 R2 0.00272 0.00520 -0.00551 0.00507 3 R3 0.00242 0.00118 0.00344 0.00721 4 R4 0.00406 -0.03558 0.00317 0.00919 5 R5 0.00746 -0.02271 0.00047 0.01161 6 R6 0.05238 -0.12489 -0.00046 0.01330 7 R7 -0.15434 0.58382 0.00411 0.01506 8 R8 0.00080 -0.00344 -0.00268 0.01815 9 R9 -0.01050 0.01198 -0.00417 0.01952 10 R10 -0.06166 0.31945 -0.00587 0.02205 11 R11 0.37051 0.07117 0.00357 0.02302 12 R12 0.00277 -0.00192 0.00008 0.02545 13 R13 0.00001 0.00063 0.00193 0.02645 14 R14 0.04126 -0.08812 0.00355 0.03111 15 R15 -0.04087 0.09812 -0.00080 0.03547 16 R16 0.00416 0.00125 0.00072 0.03744 17 R17 0.00457 -0.00692 -0.00113 0.03859 18 R18 -0.00210 -0.00321 0.00044 0.03978 19 R19 -0.00025 0.00161 0.00559 0.04049 20 R20 0.00517 0.01302 0.00485 0.04217 21 R21 -0.00082 -0.00204 -0.00210 0.04979 22 R22 -0.00161 0.00602 0.00635 0.05103 23 R23 0.01659 -0.03892 -0.00377 0.05520 24 R24 0.00537 -0.00967 0.00256 0.05692 25 R25 0.05483 -0.13519 0.00660 0.06215 26 R26 -0.00076 0.00433 -0.00077 0.07180 27 A1 0.00629 -0.01219 0.00005 0.07711 28 A2 -0.00242 0.00112 -0.00087 0.08530 29 A3 0.00665 -0.01721 0.00496 0.10502 30 A4 -0.00455 0.01704 0.00120 0.10891 31 A5 -0.03062 0.01321 -0.00036 0.11180 32 A6 -0.01689 0.04382 0.00113 0.11239 33 A7 0.07104 -0.08296 0.00113 0.11327 34 A8 -0.05637 0.04216 -0.00103 0.13369 35 A9 0.11342 -0.07859 0.00319 0.14243 36 A10 0.01028 -0.03062 0.00200 0.15556 37 A11 -0.03203 0.00474 0.00046 0.15771 38 A12 0.00179 0.00462 -0.00133 0.17767 39 A13 -0.02566 0.01532 -0.00800 0.22724 40 A14 0.01469 0.00177 0.00012 0.26972 41 A15 0.09291 -0.04801 0.00121 0.28976 42 A16 0.04376 -0.04808 -0.00640 0.30153 43 A17 -0.03947 0.04024 0.00448 0.31673 44 A18 0.00061 -0.01337 0.00024 0.32101 45 A19 -0.00468 0.00427 0.00162 0.32314 46 A20 0.00397 0.00922 0.00228 0.33283 47 A21 -0.00908 0.02355 -0.00071 0.34382 48 A22 0.02278 -0.02871 -0.00359 0.34618 49 A23 -0.01562 0.00841 -0.00250 0.34883 50 A24 0.09100 -0.05999 0.00107 0.35696 51 A25 -0.04249 -0.01637 -0.00246 0.36052 52 A26 0.06897 -0.02357 -0.00154 0.36638 53 A27 -0.00879 0.01414 -0.00318 0.38544 54 A28 -0.01578 0.00185 0.00540 0.38860 55 A29 0.00221 0.00211 0.00560 0.40288 56 A30 -0.00309 -0.00315 0.01146 0.41699 57 A31 0.00072 -0.00907 -0.01383 0.44338 58 A32 -0.01239 0.01899 0.00192 0.50902 59 A33 -0.00179 0.00298 -0.00235 0.55037 60 A34 0.01206 0.01951 -0.01414 0.58236 61 A35 0.00505 -0.02983 0.02216 0.69647 62 A36 -0.04954 0.03637 -0.00039 1.17664 63 A37 0.00530 0.01108 0.00331 1.18771 64 A38 0.00067 -0.01860 0.000001000.00000 65 A39 -0.01043 0.01970 0.000001000.00000 66 A40 0.00234 -0.00160 0.000001000.00000 67 A41 -0.00202 0.01627 0.000001000.00000 68 A42 0.00482 -0.02834 0.000001000.00000 69 A43 0.05390 -0.07627 0.000001000.00000 70 A44 0.00442 -0.02924 0.000001000.00000 71 A45 0.11509 -0.11122 0.000001000.00000 72 A46 -0.01162 0.01919 0.000001000.00000 73 A47 -0.04646 0.05626 0.000001000.00000 74 A48 -0.03183 0.03636 0.000001000.00000 75 A49 -0.01791 0.02878 0.000001000.00000 76 A50 0.02278 -0.04011 0.000001000.00000 77 A51 -0.01158 0.01962 0.000001000.00000 78 D1 0.00608 -0.03315 0.000001000.00000 79 D2 0.01292 -0.05311 0.000001000.00000 80 D3 -0.00299 0.02301 0.000001000.00000 81 D4 0.00008 0.01911 0.000001000.00000 82 D5 0.18773 -0.13308 0.000001000.00000 83 D6 -0.01634 0.05981 0.000001000.00000 84 D7 0.01567 0.00818 0.000001000.00000 85 D8 0.19606 -0.15707 0.000001000.00000 86 D9 -0.00801 0.03582 0.000001000.00000 87 D10 0.02400 -0.01581 0.000001000.00000 88 D11 0.14514 -0.13908 0.000001000.00000 89 D12 0.01420 -0.04404 0.000001000.00000 90 D13 0.05376 -0.09001 0.000001000.00000 91 D14 -0.06247 0.05640 0.000001000.00000 92 D15 -0.19341 0.15145 0.000001000.00000 93 D16 -0.15385 0.10547 0.000001000.00000 94 D17 0.06875 -0.05311 0.000001000.00000 95 D18 -0.06219 0.04193 0.000001000.00000 96 D19 -0.02262 -0.00404 0.000001000.00000 97 D20 0.00104 -0.00965 0.000001000.00000 98 D21 -0.00645 0.00527 0.000001000.00000 99 D22 -0.00840 0.00663 0.000001000.00000 100 D23 0.00862 -0.00344 0.000001000.00000 101 D24 0.00113 0.01147 0.000001000.00000 102 D25 -0.00082 0.01283 0.000001000.00000 103 D26 0.01398 -0.00301 0.000001000.00000 104 D27 0.00650 0.01191 0.000001000.00000 105 D28 0.00454 0.01327 0.000001000.00000 106 D29 -0.16398 -0.01736 0.000001000.00000 107 D30 -0.01238 -0.12644 0.000001000.00000 108 D31 -0.00777 0.01610 0.000001000.00000 109 D32 -0.01197 0.02087 0.000001000.00000 110 D33 -0.13681 0.10697 0.000001000.00000 111 D34 -0.14100 0.11174 0.000001000.00000 112 D35 0.00359 0.01631 0.000001000.00000 113 D36 -0.00061 0.02108 0.000001000.00000 114 D37 0.04177 -0.01084 0.000001000.00000 115 D38 0.02747 -0.00544 0.000001000.00000 116 D39 0.00775 0.00053 0.000001000.00000 117 D40 0.05313 -0.00435 0.000001000.00000 118 D41 0.03883 0.00105 0.000001000.00000 119 D42 0.01911 0.00702 0.000001000.00000 120 D43 0.05440 -0.01967 0.000001000.00000 121 D44 0.04009 -0.01427 0.000001000.00000 122 D45 0.02038 -0.00830 0.000001000.00000 123 D46 0.20358 0.01227 0.000001000.00000 124 D47 -0.00540 0.03503 0.000001000.00000 125 D48 -0.00256 -0.01732 0.000001000.00000 126 D49 -0.15228 0.10426 0.000001000.00000 127 D50 -0.02468 0.06827 0.000001000.00000 128 D51 -0.02185 0.01592 0.000001000.00000 129 D52 -0.17157 0.13751 0.000001000.00000 130 D53 -0.07345 0.06339 0.000001000.00000 131 D54 -0.03190 0.01141 0.000001000.00000 132 D55 -0.05233 0.02715 0.000001000.00000 133 D56 -0.01079 -0.02484 0.000001000.00000 134 D57 0.07271 0.00640 0.000001000.00000 135 D58 0.06932 0.00350 0.000001000.00000 136 D59 0.06773 -0.02878 0.000001000.00000 137 D60 0.23146 -0.08228 0.000001000.00000 138 D61 0.22807 -0.08518 0.000001000.00000 139 D62 0.22647 -0.11746 0.000001000.00000 140 D63 0.08647 0.03585 0.000001000.00000 141 D64 0.08308 0.03295 0.000001000.00000 142 D65 0.08148 0.00067 0.000001000.00000 143 D66 -0.07771 -0.06332 0.000001000.00000 144 D67 -0.07612 -0.05278 0.000001000.00000 145 D68 -0.08736 -0.02936 0.000001000.00000 146 D69 -0.07787 -0.00539 0.000001000.00000 147 D70 -0.07161 -0.01140 0.000001000.00000 148 D71 -0.07205 -0.04807 0.000001000.00000 149 D72 -0.07427 -0.02848 0.000001000.00000 150 D73 -0.06802 -0.03448 0.000001000.00000 151 D74 -0.06846 -0.07115 0.000001000.00000 152 D75 -0.08195 -0.02630 0.000001000.00000 153 D76 -0.07570 -0.03231 0.000001000.00000 154 D77 -0.07614 -0.06898 0.000001000.00000 155 D78 0.03156 0.03288 0.000001000.00000 156 D79 0.06235 -0.03628 0.000001000.00000 157 D80 -0.12475 0.19552 0.000001000.00000 158 D81 0.03345 -0.00728 0.000001000.00000 159 D82 0.06424 -0.07643 0.000001000.00000 160 D83 -0.12286 0.15537 0.000001000.00000 161 D84 0.02909 0.00161 0.000001000.00000 162 D85 0.05988 -0.06755 0.000001000.00000 163 D86 -0.12722 0.16425 0.000001000.00000 164 D87 0.07224 -0.04224 0.000001000.00000 165 D88 0.03453 0.00307 0.000001000.00000 166 D89 0.19501 -0.18675 0.000001000.00000 167 D90 0.15731 -0.14144 0.000001000.00000 168 D91 0.00686 0.04864 0.000001000.00000 169 D92 -0.03085 0.09395 0.000001000.00000 RFO step: Lambda0=9.403537655D-04 Lambda=-1.17281885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.03830012 RMS(Int)= 0.00163698 Iteration 2 RMS(Cart)= 0.00162525 RMS(Int)= 0.00062298 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00062298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64891 0.00125 0.00000 0.00315 0.00281 2.65172 R2 2.67738 0.00045 0.00000 -0.00465 -0.00488 2.67250 R3 2.30774 0.00077 0.00000 -0.00034 -0.00034 2.30740 R4 2.83453 0.00493 0.00000 -0.00295 -0.00294 2.83159 R5 2.06999 0.00079 0.00000 -0.00023 -0.00023 2.06975 R6 2.66285 0.00196 0.00000 0.00966 0.00925 2.67210 R7 3.73208 0.02253 0.00000 0.08030 0.08048 3.81257 R8 2.05360 0.00108 0.00000 0.00417 0.00500 2.05860 R9 2.78024 0.00475 0.00000 0.01073 0.01093 2.79116 R10 4.39834 0.01523 0.00000 -0.09538 -0.09640 4.30193 R11 3.44027 0.00578 0.00000 0.21800 0.21864 3.65892 R12 2.30943 0.00027 0.00000 -0.00123 -0.00123 2.30820 R13 2.08346 0.00020 0.00000 -0.00110 -0.00110 2.08236 R14 2.61382 -0.00264 0.00000 0.00840 0.00890 2.62272 R15 2.63940 0.00427 0.00000 -0.00647 -0.00569 2.63371 R16 2.08371 -0.00001 0.00000 -0.00088 -0.00088 2.08283 R17 2.80138 0.00216 0.00000 0.00970 0.00916 2.81054 R18 2.13644 -0.00115 0.00000 -0.00463 -0.00498 2.13146 R19 2.12538 0.00000 0.00000 -0.00018 -0.00018 2.12520 R20 2.87143 -0.00179 0.00000 -0.00144 -0.00146 2.86998 R21 2.12261 0.00009 0.00000 -0.00081 -0.00081 2.12180 R22 2.12601 -0.00001 0.00000 0.00063 0.00063 2.12663 R23 2.82325 0.00147 0.00000 -0.00043 -0.00044 2.82281 R24 2.08953 0.00003 0.00000 -0.00117 -0.00117 2.08836 R25 2.65274 -0.00137 0.00000 -0.00042 -0.00016 2.65258 R26 2.07980 0.00062 0.00000 0.00031 0.00031 2.08011 A1 1.88556 -0.00040 0.00000 0.00083 0.00064 1.88621 A2 2.03942 -0.00081 0.00000 -0.00423 -0.00445 2.03497 A3 1.90260 0.00092 0.00000 0.00285 0.00275 1.90535 A4 2.34015 -0.00003 0.00000 0.00286 0.00264 2.34279 A5 2.11107 -0.00171 0.00000 -0.00866 -0.00936 2.10172 A6 1.84891 -0.00092 0.00000 0.00130 0.00149 1.85040 A7 1.67800 0.00711 0.00000 0.01251 0.01269 1.69068 A8 2.20103 0.00046 0.00000 -0.01182 -0.01200 2.18903 A9 1.59974 -0.00030 0.00000 0.02569 0.02608 1.62582 A10 1.90550 -0.00212 0.00000 -0.00315 -0.00373 1.90177 A11 2.22735 0.00027 0.00000 -0.00135 -0.00344 2.22392 A12 1.88693 -0.00061 0.00000 -0.00481 -0.00531 1.88162 A13 1.86207 -0.00148 0.00000 -0.00297 -0.00340 1.85867 A14 2.16140 -0.00023 0.00000 -0.00704 -0.01028 2.15112 A15 1.38548 0.00003 0.00000 0.06878 0.06962 1.45510 A16 1.60895 0.00602 0.00000 0.02662 0.02656 1.63551 A17 1.98055 -0.00071 0.00000 -0.07203 -0.07144 1.90912 A18 1.89668 0.00101 0.00000 0.00203 0.00231 1.89899 A19 2.01667 -0.00070 0.00000 0.00387 0.00357 2.02024 A20 2.36938 -0.00022 0.00000 -0.00514 -0.00544 2.36394 A21 2.09723 0.00058 0.00000 -0.00088 -0.00111 2.09612 A22 2.08641 0.00082 0.00000 0.00778 0.00758 2.09399 A23 2.09458 -0.00149 0.00000 -0.01161 -0.01233 2.08225 A24 1.51411 0.00773 0.00000 0.06636 0.06781 1.58192 A25 1.85743 -0.00308 0.00000 -0.06360 -0.06434 1.79308 A26 1.50749 -0.00095 0.00000 0.04607 0.04669 1.55418 A27 2.09250 -0.00029 0.00000 -0.00112 -0.00001 2.09249 A28 2.15734 0.00026 0.00000 -0.01367 -0.01737 2.13997 A29 2.01972 -0.00070 0.00000 0.00469 0.00535 2.02507 A30 1.88704 0.00065 0.00000 -0.00187 -0.00211 1.88493 A31 1.90361 0.00021 0.00000 0.00181 0.00169 1.90530 A32 1.98760 -0.00060 0.00000 -0.00204 -0.00207 1.98553 A33 1.85177 -0.00095 0.00000 -0.00059 -0.00027 1.85151 A34 1.90989 0.00053 0.00000 0.00419 0.00420 1.91409 A35 1.91879 0.00013 0.00000 -0.00142 -0.00134 1.91745 A36 1.90464 0.00364 0.00000 -0.01319 -0.01376 1.89088 A37 1.89865 -0.00024 0.00000 0.00695 0.00745 1.90611 A38 1.91844 0.00003 0.00000 -0.00063 -0.00062 1.91782 A39 1.98730 0.00044 0.00000 -0.00751 -0.00846 1.97883 A40 1.86580 -0.00009 0.00000 -0.00249 -0.00262 1.86318 A41 1.91154 0.00066 0.00000 0.00735 0.00761 1.91915 A42 1.87831 -0.00083 0.00000 -0.00350 -0.00321 1.87510 A43 1.74212 -0.00247 0.00000 0.00532 0.00581 1.74792 A44 1.78741 -0.00143 0.00000 -0.02849 -0.02890 1.75851 A45 1.64346 0.00678 0.00000 0.02355 0.02383 1.66729 A46 2.00630 0.00019 0.00000 0.00649 0.00675 2.01305 A47 2.08905 -0.00175 0.00000 -0.00918 -0.01024 2.07881 A48 2.06901 -0.00001 0.00000 0.00188 0.00257 2.07157 A49 2.06122 0.00002 0.00000 -0.00290 -0.00351 2.05772 A50 2.10349 -0.00068 0.00000 0.00113 0.00133 2.10482 A51 2.10302 0.00038 0.00000 -0.00204 -0.00183 2.10119 D1 -3.11079 0.00110 0.00000 0.01591 0.01553 -3.09526 D2 0.07216 -0.00057 0.00000 -0.01463 -0.01483 0.05732 D3 -0.02975 0.00094 0.00000 0.00050 0.00068 -0.02907 D4 3.13919 -0.00168 0.00000 -0.02172 -0.02158 3.11761 D5 -2.74735 0.00370 0.00000 0.06159 0.06145 -2.68590 D6 -0.08806 -0.00005 0.00000 0.02376 0.02384 -0.06422 D7 1.86639 -0.00002 0.00000 0.02510 0.02471 1.89110 D8 0.44561 0.00165 0.00000 0.02389 0.02380 0.46941 D9 3.10490 -0.00210 0.00000 -0.01394 -0.01382 3.09109 D10 -1.22383 -0.00207 0.00000 -0.01260 -0.01294 -1.23677 D11 -2.94516 0.00540 0.00000 0.09011 0.09020 -2.85497 D12 0.06783 0.00052 0.00000 -0.02307 -0.02296 0.04487 D13 1.77905 0.00643 0.00000 0.00366 0.00333 1.78239 D14 -0.31835 0.00059 0.00000 0.05117 0.05140 -0.26694 D15 2.69465 -0.00429 0.00000 -0.06200 -0.06175 2.63289 D16 -1.87732 0.00162 0.00000 -0.03527 -0.03546 -1.91277 D17 1.54838 -0.00140 0.00000 0.07669 0.07673 1.62511 D18 -1.72182 -0.00628 0.00000 -0.03648 -0.03643 -1.75824 D19 -0.01059 -0.00037 0.00000 -0.00975 -0.01013 -0.02072 D20 -2.97682 -0.00206 0.00000 -0.00052 -0.00036 -2.97718 D21 1.23895 -0.00097 0.00000 -0.00030 -0.00046 1.23848 D22 -0.86309 -0.00267 0.00000 -0.00320 -0.00367 -0.86676 D23 1.18792 -0.00100 0.00000 0.00330 0.00348 1.19141 D24 -0.87949 0.00010 0.00000 0.00352 0.00337 -0.87612 D25 -2.98153 -0.00161 0.00000 0.00062 0.00017 -2.98136 D26 -1.06996 -0.00067 0.00000 0.00523 0.00552 -1.06445 D27 -3.13738 0.00042 0.00000 0.00545 0.00541 -3.13197 D28 1.04377 -0.00128 0.00000 0.00255 0.00221 1.04598 D29 -1.01436 -0.00023 0.00000 -0.08987 -0.08852 -1.10288 D30 2.27452 0.00537 0.00000 0.03950 0.04025 2.31477 D31 -0.02667 -0.00099 0.00000 0.01503 0.01483 -0.01184 D32 3.07956 0.00240 0.00000 0.04402 0.04365 3.12321 D33 2.99232 -0.00559 0.00000 -0.09236 -0.09193 2.90038 D34 -0.18464 -0.00221 0.00000 -0.06337 -0.06311 -0.24774 D35 -1.91776 -0.00147 0.00000 0.00938 0.00977 -1.90799 D36 1.18847 0.00192 0.00000 0.03837 0.03860 1.22707 D37 -1.02743 0.00208 0.00000 0.02375 0.02282 -1.00461 D38 -3.12606 0.00032 0.00000 0.01123 0.01143 -3.11463 D39 1.13665 0.00156 0.00000 -0.00276 -0.00139 1.13527 D40 3.05126 0.00177 0.00000 0.00901 0.00851 3.05977 D41 0.95263 0.00002 0.00000 -0.00351 -0.00288 0.94975 D42 -1.06784 0.00126 0.00000 -0.01750 -0.01570 -1.08354 D43 0.88630 0.00322 0.00000 0.02708 0.02555 0.91185 D44 -1.21233 0.00146 0.00000 0.01456 0.01417 -1.19817 D45 3.05038 0.00270 0.00000 0.00057 0.00135 3.05173 D46 -0.52640 -0.00031 0.00000 0.05187 0.05167 -0.47473 D47 -1.89615 0.00044 0.00000 0.04316 0.04278 -1.85337 D48 -0.02694 0.00136 0.00000 0.00804 0.00811 -0.01882 D49 2.93028 -0.00360 0.00000 -0.05913 -0.05866 2.87163 D50 1.13803 -0.00047 0.00000 -0.00720 -0.00737 1.13066 D51 3.00724 0.00044 0.00000 -0.04232 -0.04204 2.96520 D52 -0.31872 -0.00452 0.00000 -0.10949 -0.10880 -0.42753 D53 2.98976 -0.00189 0.00000 -0.03171 -0.03151 2.95825 D54 0.03521 -0.00022 0.00000 -0.00871 -0.00871 0.02651 D55 -0.04508 -0.00096 0.00000 0.01886 0.01911 -0.02597 D56 -2.99963 0.00070 0.00000 0.04186 0.04191 -2.95772 D57 0.84216 -0.00250 0.00000 0.00679 0.00630 0.84847 D58 2.84841 -0.00316 0.00000 0.00605 0.00574 2.85415 D59 -1.28444 -0.00325 0.00000 0.00414 0.00383 -1.28062 D60 2.30244 0.00617 0.00000 0.11999 0.11940 2.42184 D61 -1.97450 0.00551 0.00000 0.11925 0.11884 -1.85566 D62 0.17583 0.00542 0.00000 0.11734 0.11692 0.29276 D63 -1.01650 0.00144 0.00000 0.05491 0.05462 -0.96188 D64 0.98974 0.00078 0.00000 0.05417 0.05406 1.04381 D65 3.14008 0.00069 0.00000 0.05226 0.05215 -3.09096 D66 -0.57577 0.00007 0.00000 0.01748 0.01661 -0.55916 D67 -2.61582 -0.00001 0.00000 0.01659 0.01582 -2.60001 D68 1.59801 0.00009 0.00000 0.01641 0.01536 1.61336 D69 2.41766 0.00001 0.00000 -0.03287 -0.03295 2.38471 D70 -1.82808 -0.00022 0.00000 -0.03221 -0.03215 -1.86023 D71 0.28063 -0.00097 0.00000 -0.04235 -0.04246 0.23817 D72 0.30374 -0.00081 0.00000 -0.03214 -0.03189 0.27185 D73 2.34119 -0.00104 0.00000 -0.03148 -0.03109 2.31009 D74 -1.83329 -0.00178 0.00000 -0.04162 -0.04140 -1.87469 D75 -1.72348 -0.00004 0.00000 -0.03304 -0.03323 -1.75671 D76 0.31397 -0.00027 0.00000 -0.03238 -0.03243 0.28154 D77 2.42268 -0.00102 0.00000 -0.04252 -0.04274 2.37994 D78 1.10970 0.00248 0.00000 -0.01004 -0.00962 1.10008 D79 3.00736 -0.00046 0.00000 -0.03779 -0.03753 2.96984 D80 -0.64563 -0.00355 0.00000 -0.03863 -0.03838 -0.68401 D81 -1.02024 0.00199 0.00000 -0.01929 -0.01901 -1.03925 D82 0.87743 -0.00095 0.00000 -0.04703 -0.04692 0.83051 D83 -2.77556 -0.00405 0.00000 -0.04787 -0.04778 -2.82334 D84 -3.04249 0.00221 0.00000 -0.01828 -0.01813 -3.06062 D85 -1.14482 -0.00073 0.00000 -0.04602 -0.04604 -1.19086 D86 1.48538 -0.00382 0.00000 -0.04687 -0.04690 1.43848 D87 -1.27480 0.00366 0.00000 0.03655 0.03617 -1.23863 D88 1.67980 0.00188 0.00000 0.01391 0.01377 1.69357 D89 0.53660 0.00450 0.00000 0.05506 0.05497 0.59157 D90 -2.79199 0.00272 0.00000 0.03242 0.03257 -2.75942 D91 -3.13451 0.00133 0.00000 0.05535 0.05511 -3.07940 D92 -0.17991 -0.00045 0.00000 0.03271 0.03271 -0.14720 Item Value Threshold Converged? Maximum Force 0.022529 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.186867 0.001800 NO RMS Displacement 0.038596 0.001200 NO Predicted change in Energy=-6.753383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.173448 1.093675 -2.887792 2 6 0 -2.559110 1.693497 -1.679267 3 8 0 -3.037769 2.814328 -1.753611 4 6 0 -2.254421 0.760012 -0.547451 5 1 0 -2.826573 0.813594 0.384953 6 6 0 -1.763917 -0.425953 -1.141019 7 1 0 -1.669146 -1.407601 -0.678307 8 6 0 -1.705765 -0.209796 -2.600979 9 8 0 -1.355422 -0.872117 -3.565615 10 6 0 0.564888 0.827455 -1.570592 11 1 0 0.949671 0.864708 -2.602495 12 6 0 0.498907 -0.383467 -0.895662 13 1 0 0.815428 -1.311165 -1.399651 14 6 0 0.315933 -0.470958 0.577715 15 1 0 -0.410567 -1.307315 0.789634 16 1 0 1.288623 -0.775244 1.053138 17 6 0 -0.186991 0.815354 1.209378 18 1 0 -0.987499 0.571054 1.957848 19 1 0 0.646667 1.314327 1.777257 20 6 0 -0.703639 1.802015 0.213934 21 1 0 -1.231168 2.673667 0.641964 22 6 0 -0.030530 1.955142 -1.008277 23 1 0 -0.143849 2.879992 -1.594332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403230 0.000000 3 O 2.234741 1.221026 0.000000 4 C 2.365393 1.498411 2.507722 0.000000 5 H 3.349011 2.259816 2.936153 1.095265 0.000000 6 C 2.351213 2.326825 3.535165 1.414012 2.234794 7 H 3.375282 3.377982 4.566628 2.249048 2.721004 8 C 1.414224 2.280412 3.411393 2.336349 3.349526 9 O 2.234491 3.404343 4.438866 3.547021 4.540142 10 C 3.050307 3.243640 4.118289 2.999978 3.914889 11 H 3.144470 3.721664 4.518994 3.807935 4.815337 12 C 3.645821 3.778793 4.844589 3.001601 3.759221 13 H 4.114755 4.526995 5.656157 3.799999 4.578600 14 C 4.544759 4.247906 5.241708 3.063985 3.400378 15 H 4.732438 4.440336 5.509830 3.075944 3.240232 16 H 5.568638 5.325952 6.283354 4.179959 4.461582 17 C 4.561829 3.839577 4.571886 2.713628 2.765334 18 H 5.015958 4.118063 4.796959 2.813773 2.432081 19 H 5.455678 4.729517 5.319033 3.758703 3.775267 20 C 3.504681 2.653065 3.216236 2.017524 2.347993 21 H 3.980382 2.848205 3.003726 2.474637 2.463989 22 C 2.977718 2.629145 3.215154 2.566396 3.325971 23 H 2.997205 2.692297 2.899044 3.169351 3.922317 6 7 8 9 10 6 C 0.000000 7 H 1.089365 0.000000 8 C 1.477020 2.265556 0.000000 9 O 2.498919 2.953255 1.221447 0.000000 10 C 2.679346 3.283680 2.700639 3.249038 0.000000 11 H 3.341448 3.965361 2.864594 3.042632 1.101939 12 C 2.276483 2.407602 2.792641 3.287242 1.387881 13 H 2.739254 2.588966 3.002102 3.097863 2.160020 14 C 2.698490 2.528918 3.776184 4.485704 2.522515 15 H 2.517096 1.936215 3.791878 4.477761 3.328577 16 H 3.775490 3.485136 4.758010 5.322897 3.158543 17 C 3.090616 3.271340 4.228053 5.197437 2.879879 18 H 3.346614 3.365863 4.680656 5.720731 3.863358 19 H 4.166033 4.336090 5.198639 6.110252 3.384055 20 C 2.814948 3.468419 3.602135 4.675553 2.396552 21 H 3.615314 4.311808 4.365350 5.503794 3.395544 22 C 2.948198 3.755261 3.167029 4.035928 1.393700 23 H 3.709365 4.642099 3.605511 4.408195 2.171585 11 12 13 14 15 11 H 0.000000 12 C 2.162037 0.000000 13 H 2.489835 1.102186 0.000000 14 C 3.507045 1.487271 2.205770 0.000000 15 H 4.251408 2.126232 2.509192 1.127921 0.000000 16 H 4.020943 2.138916 2.554857 1.124608 1.799940 17 C 3.978042 2.517702 3.511973 1.518726 2.175292 18 H 4.963425 3.356045 4.250423 2.165523 2.286011 19 H 4.413185 3.169990 4.124855 2.176127 2.994353 20 C 3.397683 2.730137 3.821402 2.517592 3.175729 21 H 4.307540 3.834517 4.922970 3.505184 4.067359 22 C 2.165957 2.400433 3.396701 2.919139 3.744401 23 H 2.504705 3.398740 4.303941 4.019708 4.825761 16 17 18 19 20 16 H 0.000000 17 C 2.175281 0.000000 18 H 2.794951 1.122810 0.000000 19 H 2.302772 1.125365 1.804319 0.000000 20 C 3.363872 1.493765 2.153388 2.122533 0.000000 21 H 4.291083 2.205809 2.492370 2.581272 1.105113 22 C 3.666688 2.498318 3.410189 2.937421 1.403682 23 H 4.735168 3.482152 4.319829 3.800505 2.178353 21 22 23 21 H 0.000000 22 C 2.163586 0.000000 23 H 2.495165 1.100749 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 8 0 -2.049028 0.098908 0.222935 2 6 0 -1.459268 -1.083464 -0.249541 3 8 0 -1.998183 -2.130281 0.073952 4 6 0 -0.247233 -0.738813 -1.060358 5 1 0 0.105515 -1.415874 -1.845701 6 6 0 -0.202963 0.673448 -1.115031 7 1 0 0.373418 1.291563 -1.802369 8 6 0 -1.323562 1.192239 -0.304659 9 8 0 -1.737606 2.300309 -0.000226 10 6 0 0.701442 0.679552 1.407054 11 1 0 0.141281 1.262171 2.156082 12 6 0 1.379180 1.329032 0.384772 13 1 0 1.341767 2.428216 0.312594 14 6 0 2.411511 0.655132 -0.447170 15 1 0 2.262895 0.979314 -1.517229 16 1 0 3.429012 1.028400 -0.146993 17 6 0 2.372189 -0.860700 -0.362109 18 1 0 2.491671 -1.291770 -1.391966 19 1 0 3.241642 -1.232486 0.248034 20 6 0 1.124831 -1.386777 0.269298 21 1 0 0.982582 -2.480252 0.196136 22 6 0 0.577879 -0.708154 1.369588 23 1 0 -0.095275 -1.229749 2.067049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2676106 0.9150977 0.6803758 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 473.3604924996 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.009361 -0.007719 -0.020849 Ang= -2.76 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) = -0.451911522006E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 8 -0.002130729 -0.000759579 -0.001657809 2 6 -0.003758697 -0.000080404 -0.000376227 3 8 -0.000637661 0.000280096 -0.000139046 4 6 -0.002528422 -0.004400337 -0.002937818 5 1 -0.000304867 -0.000687618 -0.000073189 6 6 0.006499656 0.002155869 0.001995924 7 1 -0.007235100 -0.001579984 -0.003847666 8 6 -0.003307481 -0.001276414 -0.000575351 9 8 -0.000397539 -0.000458451 -0.000531094 10 6 0.007305709 -0.002313153 -0.000138612 11 1 0.000799643 0.000233252 0.000092754 12 6 -0.004584590 0.003129922 -0.000046118 13 1 -0.001276686 -0.000181691 -0.000376739 14 6 0.001623196 -0.002288469 0.000173376 15 1 0.003481849 0.000233847 0.004004318 16 1 0.000644635 0.001385549 -0.000632870 17 6 -0.001708293 0.000151781 0.000599725 18 1 -0.000067227 0.000656885 0.000033193 19 1 0.000407399 -0.000510337 -0.000220508 20 6 0.005545342 0.003526977 0.000074765 21 1 -0.001452719 -0.000743354 -0.000456081 22 6 0.001321361 0.002654317 0.004519841 23 1 0.001761222 0.000871293 0.000515231 ------------------------------------------------------------------- Cartesian Forces: Max 0.007305709 RMS 0.002426373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009279240 RMS 0.001541069 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 --- -0.05295 0.00536 0.00703 0.00932 0.01169 Eigenvalues --- 0.01329 0.01450 0.01809 0.01926 0.02228 Eigenvalues --- 0.02295 0.02546 0.02633 0.03104 0.03553 Eigenvalues --- 0.03753 0.03860 0.03975 0.04039 0.04237 Eigenvalues --- 0.04969 0.05086 0.05537 0.05703 0.06196 Eigenvalues --- 0.07187 0.07712 0.08531 0.10540 0.10897 Eigenvalues --- 0.11112 0.11197 0.11336 0.13371 0.14254 Eigenvalues --- 0.15473 0.15774 0.17786 0.22635 0.26971 Eigenvalues --- 0.28956 0.30102 0.31720 0.32102 0.32301 Eigenvalues --- 0.33269 0.34386 0.34608 0.34877 0.35719 Eigenvalues --- 0.36077 0.36642 0.38528 0.38834 0.40273 Eigenvalues --- 0.41619 0.44155 0.50927 0.55022 0.58132 Eigenvalues --- 0.69409 1.17664 1.187641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D80 D89 D86 1 0.58749 0.31243 0.19521 -0.18567 0.16415 D8 D83 D15 D90 D11 1 -0.15884 0.15463 0.15084 -0.14268 -0.13621 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00026 0.01257 0.00181 -0.05295 2 R2 0.00077 0.00614 -0.00520 0.00536 3 R3 0.00176 0.00121 0.00310 0.00703 4 R4 0.00377 -0.03704 0.00275 0.00932 5 R5 0.00805 -0.02295 0.00041 0.01169 6 R6 0.05155 -0.12243 -0.00051 0.01329 7 R7 -0.14929 0.58749 0.00317 0.01450 8 R8 0.00488 -0.00406 -0.00180 0.01809 9 R9 -0.00438 0.01270 -0.00234 0.01926 10 R10 -0.12583 0.31243 -0.00298 0.02228 11 R11 0.37270 0.07980 0.00179 0.02295 12 R12 0.00186 -0.00207 0.00006 0.02546 13 R13 -0.00085 0.00066 0.00086 0.02633 14 R14 0.04433 -0.08789 0.00160 0.03104 15 R15 -0.03699 0.09365 -0.00048 0.03553 16 R16 0.00449 0.00107 -0.00003 0.03753 17 R17 0.00829 -0.00672 -0.00052 0.03860 18 R18 -0.00457 -0.00364 0.00139 0.03975 19 R19 -0.00067 0.00175 0.00188 0.04039 20 R20 0.00553 0.01232 -0.00167 0.04237 21 R21 -0.00108 -0.00203 -0.00056 0.04969 22 R22 -0.00167 0.00619 0.00246 0.05086 23 R23 0.01736 -0.03900 -0.00181 0.05537 24 R24 0.00516 -0.00969 0.00047 0.05703 25 R25 0.05176 -0.13505 0.00216 0.06196 26 R26 -0.00113 0.00444 -0.00027 0.07187 27 A1 0.00672 -0.01103 -0.00008 0.07712 28 A2 -0.00297 0.00139 -0.00027 0.08531 29 A3 0.00669 -0.01862 0.00084 0.10540 30 A4 -0.00371 0.01751 0.00057 0.10897 31 A5 -0.03365 0.01958 0.00022 0.11112 32 A6 -0.01462 0.04448 0.00038 0.11197 33 A7 0.07101 -0.08608 0.00126 0.11336 34 A8 -0.05762 0.04429 -0.00047 0.13371 35 A9 0.10730 -0.07878 0.00091 0.14254 36 A10 0.00747 -0.03070 0.00124 0.15473 37 A11 -0.03765 0.00683 0.00059 0.15774 38 A12 -0.00032 0.00388 0.00001 0.17786 39 A13 -0.01907 0.01747 -0.00473 0.22635 40 A14 0.00184 0.00914 -0.00074 0.26971 41 A15 0.10532 -0.04465 0.00109 0.28956 42 A16 0.05252 -0.05032 -0.00385 0.30102 43 A17 -0.05790 0.03403 0.00219 0.31720 44 A18 0.00115 -0.01443 0.00016 0.32102 45 A19 -0.00234 0.00549 0.00063 0.32301 46 A20 0.00122 0.00898 0.00179 0.33269 47 A21 -0.00742 0.02193 0.00034 0.34386 48 A22 0.02405 -0.02906 -0.00199 0.34608 49 A23 -0.01907 0.01130 -0.00115 0.34877 50 A24 0.09755 -0.06015 -0.00073 0.35719 51 A25 -0.03964 -0.01823 -0.00060 0.36077 52 A26 0.07651 -0.02227 -0.00036 0.36642 53 A27 -0.00710 0.01412 -0.00112 0.38528 54 A28 -0.03120 0.00758 0.00289 0.38834 55 A29 0.00405 0.00310 0.00291 0.40273 56 A30 -0.00301 -0.00639 0.00479 0.41619 57 A31 0.00101 -0.00908 -0.00784 0.44155 58 A32 -0.01370 0.02172 0.00146 0.50927 59 A33 -0.00063 0.00260 -0.00061 0.55022 60 A34 0.01284 0.02098 -0.00591 0.58132 61 A35 0.00424 -0.03063 0.00965 0.69409 62 A36 -0.05647 0.03544 0.00001 1.17664 63 A37 0.00757 0.01062 0.00180 1.18764 64 A38 0.00057 -0.01905 0.000001000.00000 65 A39 -0.01402 0.02098 0.000001000.00000 66 A40 0.00183 -0.00151 0.000001000.00000 67 A41 -0.00021 0.01604 0.000001000.00000 68 A42 0.00506 -0.02905 0.000001000.00000 69 A43 0.04959 -0.07769 0.000001000.00000 70 A44 0.00498 -0.03089 0.000001000.00000 71 A45 0.10475 -0.11399 0.000001000.00000 72 A46 -0.00799 0.01863 0.000001000.00000 73 A47 -0.04865 0.06156 0.000001000.00000 74 A48 -0.02596 0.03465 0.000001000.00000 75 A49 -0.01873 0.03197 0.000001000.00000 76 A50 0.02312 -0.04083 0.000001000.00000 77 A51 -0.00938 0.01788 0.000001000.00000 78 D1 0.00462 -0.03189 0.000001000.00000 79 D2 0.00392 -0.05352 0.000001000.00000 80 D3 0.00047 0.02272 0.000001000.00000 81 D4 -0.00218 0.01715 0.000001000.00000 82 D5 0.18690 -0.13207 0.000001000.00000 83 D6 -0.00570 0.06186 0.000001000.00000 84 D7 0.02414 0.00913 0.000001000.00000 85 D8 0.18600 -0.15884 0.000001000.00000 86 D9 -0.00660 0.03510 0.000001000.00000 87 D10 0.02324 -0.01764 0.000001000.00000 88 D11 0.16616 -0.13621 0.000001000.00000 89 D12 0.00585 -0.04617 0.000001000.00000 90 D13 0.05679 -0.09402 0.000001000.00000 91 D14 -0.02867 0.06080 0.000001000.00000 92 D15 -0.18898 0.15084 0.000001000.00000 93 D16 -0.13803 0.10299 0.000001000.00000 94 D17 0.08980 -0.04677 0.000001000.00000 95 D18 -0.07051 0.04326 0.000001000.00000 96 D19 -0.01956 -0.00458 0.000001000.00000 97 D20 -0.00292 -0.00716 0.000001000.00000 98 D21 -0.01147 0.00683 0.000001000.00000 99 D22 -0.01465 0.00935 0.000001000.00000 100 D23 0.00287 -0.00154 0.000001000.00000 101 D24 -0.00569 0.01244 0.000001000.00000 102 D25 -0.00886 0.01496 0.000001000.00000 103 D26 0.01201 -0.00159 0.000001000.00000 104 D27 0.00345 0.01239 0.000001000.00000 105 D28 0.00027 0.01491 0.000001000.00000 106 D29 -0.16256 -0.02257 0.000001000.00000 107 D30 0.02198 -0.12466 0.000001000.00000 108 D31 -0.00430 0.01741 0.000001000.00000 109 D32 -0.00091 0.02452 0.000001000.00000 110 D33 -0.16310 0.10248 0.000001000.00000 111 D34 -0.15971 0.10959 0.000001000.00000 112 D35 -0.00289 0.01628 0.000001000.00000 113 D36 0.00051 0.02338 0.000001000.00000 114 D37 0.03773 -0.00880 0.000001000.00000 115 D38 0.02462 -0.00448 0.000001000.00000 116 D39 0.00549 -0.00052 0.000001000.00000 117 D40 0.04876 -0.00466 0.000001000.00000 118 D41 0.03564 -0.00034 0.000001000.00000 119 D42 0.01652 0.00362 0.000001000.00000 120 D43 0.05180 -0.01864 0.000001000.00000 121 D44 0.03869 -0.01433 0.000001000.00000 122 D45 0.01956 -0.01036 0.000001000.00000 123 D46 0.18757 0.01361 0.000001000.00000 124 D47 -0.01077 0.03971 0.000001000.00000 125 D48 0.00023 -0.01518 0.000001000.00000 126 D49 -0.16390 0.10460 0.000001000.00000 127 D50 -0.02619 0.06720 0.000001000.00000 128 D51 -0.01519 0.01231 0.000001000.00000 129 D52 -0.17932 0.13209 0.000001000.00000 130 D53 -0.05588 0.06205 0.000001000.00000 131 D54 -0.02806 0.01159 0.000001000.00000 132 D55 -0.03759 0.02992 0.000001000.00000 133 D56 -0.00977 -0.02054 0.000001000.00000 134 D57 0.06871 0.01056 0.000001000.00000 135 D58 0.06688 0.00549 0.000001000.00000 136 D59 0.06353 -0.02587 0.000001000.00000 137 D60 0.23395 -0.07521 0.000001000.00000 138 D61 0.23211 -0.08028 0.000001000.00000 139 D62 0.22876 -0.11165 0.000001000.00000 140 D63 0.07444 0.04173 0.000001000.00000 141 D64 0.07261 0.03666 0.000001000.00000 142 D65 0.06926 0.00529 0.000001000.00000 143 D66 -0.05873 -0.06250 0.000001000.00000 144 D67 -0.05810 -0.05018 0.000001000.00000 145 D68 -0.06948 -0.02636 0.000001000.00000 146 D69 -0.07949 -0.00809 0.000001000.00000 147 D70 -0.07256 -0.01466 0.000001000.00000 148 D71 -0.07507 -0.05130 0.000001000.00000 149 D72 -0.07562 -0.02997 0.000001000.00000 150 D73 -0.06869 -0.03655 0.000001000.00000 151 D74 -0.07120 -0.07319 0.000001000.00000 152 D75 -0.08473 -0.02760 0.000001000.00000 153 D76 -0.07780 -0.03417 0.000001000.00000 154 D77 -0.08031 -0.07081 0.000001000.00000 155 D78 0.02279 0.03166 0.000001000.00000 156 D79 0.05319 -0.04061 0.000001000.00000 157 D80 -0.11664 0.19521 0.000001000.00000 158 D81 0.02303 -0.00892 0.000001000.00000 159 D82 0.05343 -0.08119 0.000001000.00000 160 D83 -0.11640 0.15463 0.000001000.00000 161 D84 0.01816 0.00059 0.000001000.00000 162 D85 0.04856 -0.07167 0.000001000.00000 163 D86 -0.12127 0.16415 0.000001000.00000 164 D87 0.07307 -0.04136 0.000001000.00000 165 D88 0.04938 0.00163 0.000001000.00000 166 D89 0.18210 -0.18567 0.000001000.00000 167 D90 0.15842 -0.14268 0.000001000.00000 168 D91 0.01150 0.05376 0.000001000.00000 169 D92 -0.01218 0.09675 0.000001000.00000 RFO step: Lambda0=6.183168236D-05 Lambda=-6.06970521D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.03641739 RMS(Int)= 0.00102917 Iteration 2 RMS(Cart)= 0.00105807 RMS(Int)= 0.00061662 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00061662 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65172 0.00068 0.00000 0.00581 0.00530 2.65702 R2 2.67250 0.00016 0.00000 -0.00390 -0.00418 2.66831 R3 2.30740 0.00052 0.00000 0.00010 0.00010 2.30751 R4 2.83159 0.00206 0.00000 -0.00852 -0.00857 2.82302 R5 2.06975 0.00006 0.00000 -0.00263 -0.00263 2.06712 R6 2.67210 -0.00032 0.00000 0.00022 0.00002 2.67212 R7 3.81257 0.00928 0.00000 0.10661 0.10672 3.91928 R8 2.05860 -0.00027 0.00000 0.00220 0.00273 2.06133 R9 2.79116 0.00133 0.00000 0.00828 0.00861 2.79977 R10 4.30193 0.00587 0.00000 -0.13422 -0.13531 4.16662 R11 3.65892 0.00265 0.00000 0.18769 0.18816 3.84707 R12 2.30820 0.00055 0.00000 -0.00059 -0.00059 2.30761 R13 2.08236 0.00020 0.00000 -0.00161 -0.00161 2.08075 R14 2.62272 -0.00053 0.00000 0.01593 0.01634 2.63905 R15 2.63371 0.00287 0.00000 -0.00314 -0.00238 2.63133 R16 2.08283 -0.00004 0.00000 -0.00075 -0.00075 2.08208 R17 2.81054 -0.00004 0.00000 0.00282 0.00254 2.81307 R18 2.13146 -0.00096 0.00000 -0.00415 -0.00420 2.12727 R19 2.12520 -0.00008 0.00000 -0.00006 -0.00006 2.12514 R20 2.86998 -0.00036 0.00000 0.00418 0.00411 2.87409 R21 2.12180 -0.00007 0.00000 -0.00133 -0.00133 2.12047 R22 2.12663 -0.00004 0.00000 0.00087 0.00087 2.12751 R23 2.82281 0.00001 0.00000 -0.00282 -0.00271 2.82010 R24 2.08836 -0.00007 0.00000 -0.00248 -0.00248 2.08588 R25 2.65258 -0.00066 0.00000 -0.00490 -0.00461 2.64797 R26 2.08011 0.00028 0.00000 0.00006 0.00006 2.08017 A1 1.88621 -0.00063 0.00000 -0.00078 -0.00113 1.88507 A2 2.03497 -0.00025 0.00000 -0.00463 -0.00468 2.03029 A3 1.90535 0.00036 0.00000 0.00023 0.00015 1.90550 A4 2.34279 -0.00010 0.00000 0.00463 0.00457 2.34736 A5 2.10172 -0.00105 0.00000 -0.00236 -0.00265 2.09907 A6 1.85040 -0.00033 0.00000 0.00601 0.00626 1.85666 A7 1.69068 0.00363 0.00000 0.01015 0.01049 1.70118 A8 2.18903 0.00026 0.00000 0.00280 0.00285 2.19188 A9 1.62582 -0.00098 0.00000 -0.01366 -0.01352 1.61230 A10 1.90177 -0.00032 0.00000 -0.00620 -0.00689 1.89488 A11 2.22392 0.00005 0.00000 -0.00975 -0.01211 2.21181 A12 1.88162 -0.00004 0.00000 -0.00515 -0.00611 1.87551 A13 1.85867 -0.00078 0.00000 0.00439 0.00408 1.86275 A14 2.15112 -0.00071 0.00000 -0.01294 -0.01699 2.13414 A15 1.45510 0.00021 0.00000 0.06636 0.06718 1.52228 A16 1.63551 0.00350 0.00000 0.03577 0.03604 1.67154 A17 1.90912 -0.00024 0.00000 -0.06128 -0.06113 1.84798 A18 1.89899 0.00064 0.00000 0.00171 0.00224 1.90122 A19 2.02024 -0.00039 0.00000 0.00352 0.00323 2.02347 A20 2.36394 -0.00024 0.00000 -0.00517 -0.00547 2.35848 A21 2.09612 0.00062 0.00000 0.00233 0.00228 2.09840 A22 2.09399 0.00026 0.00000 0.00697 0.00697 2.10096 A23 2.08225 -0.00093 0.00000 -0.01340 -0.01375 2.06850 A24 1.58192 0.00404 0.00000 0.06607 0.06740 1.64932 A25 1.79308 -0.00140 0.00000 -0.05942 -0.06009 1.73300 A26 1.55418 -0.00049 0.00000 0.04468 0.04522 1.59940 A27 2.09249 -0.00004 0.00000 -0.00193 -0.00099 2.09150 A28 2.13997 0.00002 0.00000 -0.01656 -0.02008 2.11988 A29 2.02507 -0.00054 0.00000 0.00477 0.00545 2.03052 A30 1.88493 0.00090 0.00000 0.00730 0.00747 1.89240 A31 1.90530 -0.00013 0.00000 -0.00373 -0.00384 1.90147 A32 1.98553 -0.00050 0.00000 -0.00277 -0.00296 1.98257 A33 1.85151 -0.00050 0.00000 0.00342 0.00371 1.85522 A34 1.91409 -0.00011 0.00000 -0.00030 -0.00056 1.91353 A35 1.91745 0.00033 0.00000 -0.00331 -0.00323 1.91422 A36 1.89088 0.00099 0.00000 -0.02940 -0.02977 1.86110 A37 1.90611 -0.00025 0.00000 0.00709 0.00729 1.91339 A38 1.91782 -0.00013 0.00000 -0.00504 -0.00498 1.91284 A39 1.97883 0.00063 0.00000 -0.00420 -0.00471 1.97412 A40 1.86318 0.00014 0.00000 -0.00114 -0.00119 1.86199 A41 1.91915 0.00023 0.00000 0.00668 0.00690 1.92605 A42 1.87510 -0.00065 0.00000 -0.00347 -0.00343 1.87167 A43 1.74792 -0.00175 0.00000 -0.01753 -0.01720 1.73072 A44 1.75851 -0.00042 0.00000 -0.02681 -0.02711 1.73140 A45 1.66729 0.00339 0.00000 0.00628 0.00655 1.67383 A46 2.01305 0.00012 0.00000 0.00782 0.00743 2.02048 A47 2.07881 -0.00102 0.00000 0.00205 0.00125 2.08007 A48 2.07157 0.00023 0.00000 0.00933 0.00964 2.08121 A49 2.05772 -0.00018 0.00000 -0.00081 -0.00115 2.05656 A50 2.10482 -0.00037 0.00000 0.00190 0.00207 2.10689 A51 2.10119 0.00047 0.00000 0.00138 0.00152 2.10271 D1 -3.09526 0.00058 0.00000 -0.00017 -0.00044 -3.09569 D2 0.05732 -0.00013 0.00000 -0.01810 -0.01824 0.03908 D3 -0.02907 0.00028 0.00000 -0.00190 -0.00176 -0.03083 D4 3.11761 -0.00093 0.00000 -0.01236 -0.01217 3.10545 D5 -2.68590 0.00162 0.00000 0.01969 0.01966 -2.66624 D6 -0.06422 -0.00010 0.00000 0.03158 0.03172 -0.03250 D7 1.89110 0.00078 0.00000 0.03007 0.02974 1.92084 D8 0.46941 0.00074 0.00000 -0.00259 -0.00262 0.46679 D9 3.09109 -0.00098 0.00000 0.00930 0.00944 3.10053 D10 -1.23677 -0.00010 0.00000 0.00778 0.00746 -1.22931 D11 -2.85497 0.00349 0.00000 0.09444 0.09425 -2.76071 D12 0.04487 0.00024 0.00000 -0.03184 -0.03182 0.01305 D13 1.78239 0.00381 0.00000 0.00763 0.00753 1.78991 D14 -0.26694 0.00113 0.00000 0.10518 0.10511 -0.16183 D15 2.63289 -0.00212 0.00000 -0.02110 -0.02096 2.61193 D16 -1.91277 0.00145 0.00000 0.01837 0.01838 -1.89439 D17 1.62511 -0.00033 0.00000 0.08285 0.08247 1.70757 D18 -1.75824 -0.00357 0.00000 -0.04344 -0.04361 -1.80185 D19 -0.02072 0.00000 0.00000 -0.00396 -0.00426 -0.02498 D20 -2.97718 -0.00123 0.00000 -0.01026 -0.01028 -2.98746 D21 1.23848 -0.00068 0.00000 -0.00487 -0.00530 1.23318 D22 -0.86676 -0.00177 0.00000 -0.01031 -0.01105 -0.87781 D23 1.19141 -0.00049 0.00000 -0.00687 -0.00660 1.18481 D24 -0.87612 0.00006 0.00000 -0.00148 -0.00162 -0.87774 D25 -2.98136 -0.00103 0.00000 -0.00692 -0.00737 -2.98872 D26 -1.06445 -0.00019 0.00000 -0.00114 -0.00097 -1.06542 D27 -3.13197 0.00036 0.00000 0.00425 0.00401 -3.12797 D28 1.04598 -0.00073 0.00000 -0.00119 -0.00174 1.04423 D29 -1.10288 -0.00008 0.00000 -0.08385 -0.08283 -1.18571 D30 2.31477 0.00352 0.00000 0.05930 0.05888 2.37365 D31 -0.01184 -0.00035 0.00000 0.02236 0.02217 0.01033 D32 3.12321 0.00120 0.00000 0.03584 0.03548 -3.12449 D33 2.90038 -0.00330 0.00000 -0.09697 -0.09632 2.80406 D34 -0.24774 -0.00175 0.00000 -0.08350 -0.08301 -0.33076 D35 -1.90799 -0.00077 0.00000 0.00569 0.00586 -1.90213 D36 1.22707 0.00077 0.00000 0.01916 0.01917 1.24624 D37 -1.00461 0.00086 0.00000 0.01638 0.01547 -0.98914 D38 -3.11463 0.00003 0.00000 0.00935 0.00954 -3.10508 D39 1.13527 0.00084 0.00000 -0.00089 0.00027 1.13553 D40 3.05977 0.00082 0.00000 0.00744 0.00670 3.06647 D41 0.94975 -0.00002 0.00000 0.00040 0.00077 0.95052 D42 -1.08354 0.00079 0.00000 -0.00984 -0.00851 -1.09205 D43 0.91185 0.00187 0.00000 0.02380 0.02232 0.93417 D44 -1.19817 0.00103 0.00000 0.01676 0.01639 -1.18177 D45 3.05173 0.00184 0.00000 0.00653 0.00711 3.05884 D46 -0.47473 -0.00025 0.00000 0.04309 0.04343 -0.43131 D47 -1.85337 -0.00031 0.00000 0.01950 0.01923 -1.83414 D48 -0.01882 0.00047 0.00000 -0.01053 -0.01053 -0.02935 D49 2.87163 -0.00232 0.00000 -0.07576 -0.07524 2.79638 D50 1.13066 -0.00064 0.00000 -0.00953 -0.00965 1.12101 D51 2.96520 0.00013 0.00000 -0.03956 -0.03940 2.92580 D52 -0.42753 -0.00265 0.00000 -0.10479 -0.10412 -0.53165 D53 2.95825 -0.00057 0.00000 0.01015 0.01042 2.96867 D54 0.02651 -0.00018 0.00000 -0.00315 -0.00317 0.02333 D55 -0.02597 -0.00028 0.00000 0.03957 0.03977 0.01380 D56 -2.95772 0.00012 0.00000 0.02627 0.02618 -2.93154 D57 0.84847 -0.00111 0.00000 0.00787 0.00718 0.85564 D58 2.85415 -0.00128 0.00000 0.01386 0.01354 2.86769 D59 -1.28062 -0.00130 0.00000 0.00481 0.00445 -1.27617 D60 2.42184 0.00338 0.00000 0.11515 0.11432 2.53616 D61 -1.85566 0.00321 0.00000 0.12114 0.12068 -1.73498 D62 0.29276 0.00319 0.00000 0.11209 0.11159 0.40435 D63 -0.96188 0.00076 0.00000 0.05150 0.05104 -0.91084 D64 1.04381 0.00059 0.00000 0.05749 0.05741 1.10121 D65 -3.09096 0.00057 0.00000 0.04844 0.04831 -3.04265 D66 -0.55916 0.00007 0.00000 0.02109 0.02041 -0.53875 D67 -2.60001 0.00003 0.00000 0.02010 0.01927 -2.58074 D68 1.61336 -0.00002 0.00000 0.02225 0.02129 1.63465 D69 2.38471 -0.00014 0.00000 -0.04812 -0.04815 2.33656 D70 -1.86023 -0.00019 0.00000 -0.04826 -0.04823 -1.90846 D71 0.23817 -0.00069 0.00000 -0.05909 -0.05921 0.17896 D72 0.27185 -0.00088 0.00000 -0.05540 -0.05534 0.21651 D73 2.31009 -0.00093 0.00000 -0.05554 -0.05542 2.25468 D74 -1.87469 -0.00143 0.00000 -0.06638 -0.06640 -1.94109 D75 -1.75671 -0.00041 0.00000 -0.05746 -0.05764 -1.81435 D76 0.28154 -0.00046 0.00000 -0.05760 -0.05772 0.22382 D77 2.37994 -0.00096 0.00000 -0.06844 -0.06870 2.31124 D78 1.10008 0.00094 0.00000 -0.00235 -0.00207 1.09801 D79 2.96984 -0.00046 0.00000 -0.04038 -0.04037 2.92946 D80 -0.68401 -0.00170 0.00000 0.00025 0.00026 -0.68375 D81 -1.03925 0.00065 0.00000 -0.01358 -0.01336 -1.05261 D82 0.83051 -0.00076 0.00000 -0.05161 -0.05166 0.77884 D83 -2.82334 -0.00199 0.00000 -0.01097 -0.01103 -2.83437 D84 -3.06062 0.00072 0.00000 -0.01381 -0.01366 -3.07427 D85 -1.19086 -0.00068 0.00000 -0.05184 -0.05195 -1.24281 D86 1.43848 -0.00192 0.00000 -0.01121 -0.01132 1.42716 D87 -1.23863 0.00230 0.00000 0.02932 0.02881 -1.20982 D88 1.69357 0.00180 0.00000 0.04265 0.04243 1.73601 D89 0.59157 0.00204 0.00000 0.01308 0.01291 0.60447 D90 -2.75942 0.00154 0.00000 0.02642 0.02653 -2.73288 D91 -3.07940 0.00071 0.00000 0.05454 0.05420 -3.02520 D92 -0.14720 0.00021 0.00000 0.06787 0.06783 -0.07937 Item Value Threshold Converged? Maximum Force 0.009279 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.192561 0.001800 NO RMS Displacement 0.036541 0.001200 NO Predicted change in Energy=-3.795647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.213105 1.059960 -2.910519 2 6 0 -2.572581 1.669758 -1.695673 3 8 0 -3.061880 2.785782 -1.773885 4 6 0 -2.254504 0.742703 -0.568256 5 1 0 -2.821979 0.795027 0.365444 6 6 0 -1.742470 -0.437601 -1.154916 7 1 0 -1.713130 -1.430442 -0.704064 8 6 0 -1.727676 -0.234305 -2.622404 9 8 0 -1.408413 -0.911924 -3.586807 10 6 0 0.597290 0.852801 -1.548918 11 1 0 1.007346 0.893621 -2.569987 12 6 0 0.446750 -0.374737 -0.900246 13 1 0 0.713529 -1.307248 -1.422927 14 6 0 0.319841 -0.460596 0.580460 15 1 0 -0.379578 -1.306860 0.829160 16 1 0 1.318437 -0.737854 1.017044 17 6 0 -0.181790 0.822971 1.223862 18 1 0 -0.986930 0.582238 1.967449 19 1 0 0.654930 1.308911 1.799405 20 6 0 -0.674203 1.822272 0.230894 21 1 0 -1.236411 2.675864 0.647637 22 6 0 0.016818 1.982184 -0.977578 23 1 0 -0.059990 2.922677 -1.544404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.406033 0.000000 3 O 2.234014 1.221081 0.000000 4 C 2.364014 1.493879 2.505907 0.000000 5 H 3.342582 2.252900 2.932130 1.093875 0.000000 6 C 2.355065 2.328619 3.537537 1.414025 2.235220 7 H 3.364598 3.366480 4.554140 2.243678 2.706678 8 C 1.412011 2.279946 3.408961 2.334870 3.344288 9 O 2.234552 3.405402 4.437756 3.544759 4.531241 10 C 3.129727 3.276743 4.144461 3.017706 3.919123 11 H 3.242674 3.765991 4.557702 3.830061 4.825993 12 C 3.629653 3.732161 4.802355 2.942051 3.695255 13 H 4.047442 4.442463 5.579407 3.707018 4.485270 14 C 4.573275 4.252682 5.245756 3.065083 3.390259 15 H 4.790496 4.477086 5.542590 3.109473 3.255500 16 H 5.579398 5.319347 6.276343 4.179848 4.462886 17 C 4.612539 3.867379 4.597176 2.741217 2.776375 18 H 5.052355 4.137083 4.812338 2.839417 2.445220 19 H 5.520053 4.771018 5.363229 3.793575 3.795947 20 C 3.580197 2.709015 3.263202 2.073996 2.384592 21 H 4.028096 2.879011 3.034500 2.500404 2.476128 22 C 3.091815 2.705229 3.279978 2.619688 3.357354 23 H 3.157830 2.811726 3.013759 3.243616 3.975299 6 7 8 9 10 6 C 0.000000 7 H 1.090808 0.000000 8 C 1.481577 2.260748 0.000000 9 O 2.500135 2.944812 1.221135 0.000000 10 C 2.700898 3.356340 2.782020 3.360073 0.000000 11 H 3.366907 4.035335 2.958937 3.182736 1.101088 12 C 2.204879 2.412070 2.777350 3.308747 1.396527 13 H 2.619169 2.533894 2.923941 3.056353 2.166840 14 C 2.695401 2.592986 3.808132 4.533947 2.517189 15 H 2.559226 2.035782 3.857594 4.551399 3.357627 16 H 3.765197 3.554194 4.772624 5.353640 3.103933 17 C 3.111807 3.337630 4.278008 5.258993 2.880307 18 H 3.370470 3.422752 4.720402 5.767142 3.866238 19 H 4.186387 4.402173 5.254590 6.180678 3.379738 20 C 2.858092 3.540292 3.671597 4.752866 2.392551 21 H 3.633037 4.349265 4.404951 5.552687 3.392768 22 C 2.996982 3.835825 3.265201 4.149123 1.392438 23 H 3.778083 4.731669 3.729584 4.549046 2.171733 11 12 13 14 15 11 H 0.000000 12 C 2.170492 0.000000 13 H 2.499180 1.101790 0.000000 14 C 3.497411 1.488613 2.210287 0.000000 15 H 4.280172 2.131318 2.503354 1.125700 0.000000 16 H 3.952883 2.137216 2.577515 1.124576 1.800645 17 C 3.976472 2.518215 3.513534 1.520903 2.175107 18 H 4.966127 3.345880 4.237496 2.172301 2.287634 19 H 4.403209 3.188437 4.151042 2.174688 2.975540 20 C 3.396311 2.713460 3.801950 2.514321 3.199405 21 H 4.308589 3.812498 4.894352 3.501973 4.077892 22 C 2.168382 2.397061 3.391770 2.913157 3.773492 23 H 2.511592 3.397745 4.301785 4.013211 4.860548 16 17 18 19 20 16 H 0.000000 17 C 2.174772 0.000000 18 H 2.821459 1.122107 0.000000 19 H 2.289450 1.125827 1.803329 0.000000 20 C 3.338098 1.492334 2.156643 2.119048 0.000000 21 H 4.279858 2.208500 2.487451 2.602364 1.103799 22 C 3.615431 2.495909 3.411824 2.927818 1.401245 23 H 4.675529 3.476622 4.320878 3.781060 2.177115 21 22 23 21 H 0.000000 22 C 2.166356 0.000000 23 H 2.499986 1.100781 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 8 0 -2.078766 0.025844 0.231145 2 6 0 -1.428841 -1.122666 -0.254087 3 8 0 -1.926266 -2.195584 0.049978 4 6 0 -0.243440 -0.710316 -1.064313 5 1 0 0.126933 -1.354651 -1.866944 6 6 0 -0.241553 0.703650 -1.077120 7 1 0 0.247397 1.348710 -1.808343 8 6 0 -1.398848 1.157021 -0.270776 9 8 0 -1.870494 2.241787 0.032546 10 6 0 0.738080 0.658741 1.439455 11 1 0 0.191428 1.204639 2.224031 12 6 0 1.298454 1.349273 0.362685 13 1 0 1.168978 2.440616 0.284275 14 6 0 2.382724 0.751702 -0.463896 15 1 0 2.247444 1.092192 -1.528305 16 1 0 3.371496 1.165384 -0.123501 17 6 0 2.418913 -0.767954 -0.414058 18 1 0 2.530302 -1.176642 -1.453139 19 1 0 3.323730 -1.105352 0.164694 20 6 0 1.221925 -1.360823 0.251365 21 1 0 1.096412 -2.450782 0.130508 22 6 0 0.688246 -0.731700 1.384007 23 1 0 0.086127 -1.302051 2.107797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634252 0.8960292 0.6714083 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 471.7602436764 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.009074 -0.006757 -0.019782 Ang= -2.61 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) = -0.491813237358E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 8 -0.000923731 -0.000565445 -0.000481947 2 6 -0.003565316 -0.000230306 -0.000869270 3 8 0.000223462 0.000178162 0.000104341 4 6 0.001287266 0.000745807 0.000196348 5 1 0.000284588 -0.000438773 0.000505417 6 6 0.007662322 0.000772313 0.000847201 7 1 -0.004285194 -0.000895405 -0.002242151 8 6 -0.002859942 -0.000768439 -0.000895906 9 8 0.000261566 -0.000117191 -0.000193418 10 6 0.001685780 -0.002841633 0.000656812 11 1 0.000880872 0.000192515 0.000284746 12 6 -0.004794597 0.003626503 -0.001284346 13 1 0.000283216 -0.000103552 -0.000030444 14 6 0.000318523 -0.001833928 0.000465144 15 1 0.002143437 -0.000178513 0.002734153 16 1 0.000500070 0.001058278 -0.000622715 17 6 -0.000498237 0.000083199 -0.000654591 18 1 -0.000389574 0.000417437 -0.000446287 19 1 0.000210019 -0.000505928 0.000070093 20 6 -0.001304029 0.000985325 0.001025704 21 1 -0.000677737 -0.000203601 -0.000288058 22 6 0.002127010 0.000164027 0.000602895 23 1 0.001430224 0.000459146 0.000516278 ------------------------------------------------------------------- Cartesian Forces: Max 0.007662322 RMS 0.001670852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435968 RMS 0.000787498 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 --- -0.05406 0.00537 0.00680 0.00971 0.01173 Eigenvalues --- 0.01332 0.01424 0.01795 0.01916 0.02206 Eigenvalues --- 0.02292 0.02550 0.02645 0.03109 0.03560 Eigenvalues --- 0.03757 0.03859 0.03972 0.04050 0.04249 Eigenvalues --- 0.04979 0.05101 0.05543 0.05715 0.06205 Eigenvalues --- 0.07194 0.07713 0.08532 0.10554 0.10877 Eigenvalues --- 0.11140 0.11171 0.11316 0.13360 0.14247 Eigenvalues --- 0.15422 0.15766 0.17795 0.22610 0.26965 Eigenvalues --- 0.28921 0.30090 0.31754 0.32103 0.32292 Eigenvalues --- 0.33259 0.34386 0.34608 0.34873 0.35728 Eigenvalues --- 0.36090 0.36640 0.38517 0.38821 0.40272 Eigenvalues --- 0.41592 0.44111 0.50917 0.55009 0.58104 Eigenvalues --- 0.69363 1.17664 1.187621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D80 D89 D86 1 0.56962 0.33613 0.19215 -0.18477 0.16363 D8 D83 D15 D11 D90 1 -0.15621 0.15390 0.15219 -0.14986 -0.14543 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00078 0.01316 -0.00271 -0.05406 2 R2 -0.00017 0.00796 -0.00373 0.00537 3 R3 0.00133 0.00125 0.00151 0.00680 4 R4 0.00342 -0.03593 0.00166 0.00971 5 R5 0.00882 -0.02262 0.00028 0.01173 6 R6 0.05216 -0.12316 -0.00022 0.01332 7 R7 -0.16018 0.56962 0.00156 0.01424 8 R8 0.00777 -0.00591 -0.00093 0.01795 9 R9 -0.00022 0.01026 -0.00092 0.01916 10 R10 -0.17807 0.33613 -0.00123 0.02206 11 R11 0.36081 0.05173 0.00051 0.02292 12 R12 0.00134 -0.00195 -0.00005 0.02550 13 R13 -0.00153 0.00084 0.00087 0.02645 14 R14 0.04846 -0.09027 0.00034 0.03109 15 R15 -0.03414 0.09194 -0.00004 0.03560 16 R16 0.00510 0.00094 -0.00022 0.03757 17 R17 0.01121 -0.00822 -0.00022 0.03859 18 R18 -0.00531 -0.00340 0.00064 0.03972 19 R19 -0.00104 0.00170 0.00023 0.04050 20 R20 0.00595 0.01254 -0.00010 0.04249 21 R21 -0.00127 -0.00183 0.00001 0.04979 22 R22 -0.00187 0.00594 0.00026 0.05101 23 R23 0.01844 -0.03749 -0.00062 0.05543 24 R24 0.00529 -0.00926 -0.00026 0.05715 25 R25 0.05104 -0.13481 0.00017 0.06205 26 R26 -0.00157 0.00449 -0.00007 0.07194 27 A1 0.00712 -0.01088 0.00006 0.07713 28 A2 -0.00285 0.00229 0.00003 0.08532 29 A3 0.00607 -0.01953 -0.00112 0.10554 30 A4 -0.00324 0.01708 0.00044 0.10877 31 A5 -0.03125 0.01930 0.00041 0.11140 32 A6 -0.01211 0.04260 -0.00019 0.11171 33 A7 0.07270 -0.08778 0.00122 0.11316 34 A8 -0.05511 0.04125 -0.00003 0.13360 35 A9 0.09918 -0.07400 -0.00057 0.14247 36 A10 0.00551 -0.02911 0.00036 0.15422 37 A11 -0.04571 0.01006 0.00015 0.15766 38 A12 -0.00327 0.00615 0.00092 0.17795 39 A13 -0.01303 0.01726 -0.00170 0.22610 40 A14 -0.01330 0.02030 -0.00042 0.26965 41 A15 0.11194 -0.05470 -0.00001 0.28921 42 A16 0.06064 -0.05704 -0.00137 0.30090 43 A17 -0.06656 0.04044 0.00086 0.31754 44 A18 0.00229 -0.01628 -0.00001 0.32103 45 A19 -0.00139 0.00568 0.00036 0.32292 46 A20 -0.00093 0.01056 0.00041 0.33259 47 A21 -0.00604 0.02055 0.00041 0.34386 48 A22 0.02520 -0.03016 -0.00057 0.34608 49 A23 -0.02052 0.01500 -0.00069 0.34873 50 A24 0.09904 -0.07056 0.00001 0.35728 51 A25 -0.03020 -0.00977 -0.00047 0.36090 52 A26 0.08051 -0.02962 -0.00070 0.36640 53 A27 -0.00725 0.01417 -0.00100 0.38517 54 A28 -0.04448 0.01681 0.00136 0.38821 55 A29 0.00475 0.00322 0.00064 0.40272 56 A30 -0.00133 -0.00949 0.00235 0.41592 57 A31 0.00083 -0.00815 -0.00360 0.44111 58 A32 -0.01525 0.02327 -0.00161 0.50917 59 A33 0.00082 0.00162 -0.00122 0.55009 60 A34 0.01219 0.02134 -0.00349 0.58104 61 A35 0.00366 -0.02979 0.00443 0.69363 62 A36 -0.06342 0.04146 0.00012 1.17664 63 A37 0.00820 0.00870 0.00083 1.18762 64 A38 0.00080 -0.01821 0.000001000.00000 65 A39 -0.01601 0.02220 0.000001000.00000 66 A40 0.00197 -0.00106 0.000001000.00000 67 A41 0.00079 0.01439 0.000001000.00000 68 A42 0.00513 -0.02847 0.000001000.00000 69 A43 0.04520 -0.07403 0.000001000.00000 70 A44 0.00910 -0.02512 0.000001000.00000 71 A45 0.09598 -0.11400 0.000001000.00000 72 A46 -0.00421 0.01289 0.000001000.00000 73 A47 -0.04766 0.06108 0.000001000.00000 74 A48 -0.02000 0.02759 0.000001000.00000 75 A49 -0.01925 0.03439 0.000001000.00000 76 A50 0.02466 -0.04256 0.000001000.00000 77 A51 -0.00723 0.01593 0.000001000.00000 78 D1 0.00079 -0.03030 0.000001000.00000 79 D2 -0.00199 -0.04951 0.000001000.00000 80 D3 0.00314 0.02291 0.000001000.00000 81 D4 -0.00116 0.01783 0.000001000.00000 82 D5 0.18434 -0.13194 0.000001000.00000 83 D6 0.00053 0.05685 0.000001000.00000 84 D7 0.03017 0.00420 0.000001000.00000 85 D8 0.18086 -0.15621 0.000001000.00000 86 D9 -0.00295 0.03257 0.000001000.00000 87 D10 0.02669 -0.02007 0.000001000.00000 88 D11 0.18029 -0.14986 0.000001000.00000 89 D12 0.00143 -0.04139 0.000001000.00000 90 D13 0.06267 -0.09593 0.000001000.00000 91 D14 -0.00611 0.04371 0.000001000.00000 92 D15 -0.18498 0.15219 0.000001000.00000 93 D16 -0.12373 0.09765 0.000001000.00000 94 D17 0.10156 -0.05785 0.000001000.00000 95 D18 -0.07730 0.05062 0.000001000.00000 96 D19 -0.01606 -0.00392 0.000001000.00000 97 D20 -0.00738 -0.00437 0.000001000.00000 98 D21 -0.01764 0.00890 0.000001000.00000 99 D22 -0.02298 0.01438 0.000001000.00000 100 D23 -0.00249 0.00032 0.000001000.00000 101 D24 -0.01274 0.01359 0.000001000.00000 102 D25 -0.01808 0.01907 0.000001000.00000 103 D26 0.01040 -0.00132 0.000001000.00000 104 D27 0.00015 0.01195 0.000001000.00000 105 D28 -0.00519 0.01742 0.000001000.00000 106 D29 -0.15768 -0.01036 0.000001000.00000 107 D30 0.04508 -0.13048 0.000001000.00000 108 D31 -0.00299 0.01361 0.000001000.00000 109 D32 0.00249 0.02014 0.000001000.00000 110 D33 -0.18061 0.11375 0.000001000.00000 111 D34 -0.17512 0.12028 0.000001000.00000 112 D35 -0.01074 0.01486 0.000001000.00000 113 D36 -0.00526 0.02139 0.000001000.00000 114 D37 0.03216 -0.00956 0.000001000.00000 115 D38 0.02173 -0.00543 0.000001000.00000 116 D39 0.00441 -0.00171 0.000001000.00000 117 D40 0.04445 -0.00443 0.000001000.00000 118 D41 0.03402 -0.00030 0.000001000.00000 119 D42 0.01671 0.00342 0.000001000.00000 120 D43 0.04750 -0.01961 0.000001000.00000 121 D44 0.03707 -0.01549 0.000001000.00000 122 D45 0.01975 -0.01177 0.000001000.00000 123 D46 0.17581 0.00383 0.000001000.00000 124 D47 -0.02289 0.03845 0.000001000.00000 125 D48 0.00035 -0.01286 0.000001000.00000 126 D49 -0.17354 0.11499 0.000001000.00000 127 D50 -0.02835 0.06758 0.000001000.00000 128 D51 -0.00511 0.01627 0.000001000.00000 129 D52 -0.17900 0.14411 0.000001000.00000 130 D53 -0.03610 0.05897 0.000001000.00000 131 D54 -0.02478 0.01264 0.000001000.00000 132 D55 -0.02718 0.02420 0.000001000.00000 133 D56 -0.01585 -0.02213 0.000001000.00000 134 D57 0.06668 0.01076 0.000001000.00000 135 D58 0.06738 0.00325 0.000001000.00000 136 D59 0.06224 -0.02520 0.000001000.00000 137 D60 0.22871 -0.08896 0.000001000.00000 138 D61 0.22941 -0.09646 0.000001000.00000 139 D62 0.22427 -0.12491 0.000001000.00000 140 D63 0.05890 0.03644 0.000001000.00000 141 D64 0.05959 0.02893 0.000001000.00000 142 D65 0.05446 0.00048 0.000001000.00000 143 D66 -0.04670 -0.06345 0.000001000.00000 144 D67 -0.04744 -0.05007 0.000001000.00000 145 D68 -0.05865 -0.02691 0.000001000.00000 146 D69 -0.08101 -0.00016 0.000001000.00000 147 D70 -0.07341 -0.00695 0.000001000.00000 148 D71 -0.07679 -0.04119 0.000001000.00000 149 D72 -0.07775 -0.01946 0.000001000.00000 150 D73 -0.07015 -0.02625 0.000001000.00000 151 D74 -0.07352 -0.06050 0.000001000.00000 152 D75 -0.08786 -0.01657 0.000001000.00000 153 D76 -0.08026 -0.02336 0.000001000.00000 154 D77 -0.08363 -0.05760 0.000001000.00000 155 D78 0.01787 0.03017 0.000001000.00000 156 D79 0.05161 -0.03506 0.000001000.00000 157 D80 -0.10921 0.19215 0.000001000.00000 158 D81 0.01814 -0.00809 0.000001000.00000 159 D82 0.05188 -0.07331 0.000001000.00000 160 D83 -0.10894 0.15390 0.000001000.00000 161 D84 0.01250 0.00164 0.000001000.00000 162 D85 0.04624 -0.06358 0.000001000.00000 163 D86 -0.11458 0.16363 0.000001000.00000 164 D87 0.07121 -0.04452 0.000001000.00000 165 D88 0.06366 -0.00518 0.000001000.00000 166 D89 0.17016 -0.18477 0.000001000.00000 167 D90 0.16261 -0.14543 0.000001000.00000 168 D91 0.00761 0.04686 0.000001000.00000 169 D92 0.00006 0.08620 0.000001000.00000 RFO step: Lambda0=1.353786881D-04 Lambda=-2.71145767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03235588 RMS(Int)= 0.00077116 Iteration 2 RMS(Cart)= 0.00079540 RMS(Int)= 0.00045299 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00045299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65702 0.00039 0.00000 0.00519 0.00473 2.66174 R2 2.66831 0.00001 0.00000 -0.00474 -0.00499 2.66333 R3 2.30751 0.00007 0.00000 -0.00010 -0.00010 2.30740 R4 2.82302 0.00140 0.00000 -0.01045 -0.01049 2.81253 R5 2.06712 0.00026 0.00000 -0.00303 -0.00303 2.06409 R6 2.67212 0.00132 0.00000 -0.00316 -0.00311 2.66901 R7 3.91928 0.00144 0.00000 0.13703 0.13688 4.05617 R8 2.06133 0.00010 0.00000 0.00340 0.00346 2.06478 R9 2.79977 0.00100 0.00000 0.01269 0.01299 2.81276 R10 4.16662 0.00100 0.00000 -0.11192 -0.11242 4.05419 R11 3.84707 0.00112 0.00000 0.17844 0.17866 4.02573 R12 2.30761 0.00029 0.00000 -0.00086 -0.00086 2.30675 R13 2.08075 0.00007 0.00000 -0.00088 -0.00088 2.07987 R14 2.63905 -0.00205 0.00000 0.00183 0.00211 2.64116 R15 2.63133 0.00066 0.00000 0.00175 0.00224 2.63356 R16 2.08208 0.00017 0.00000 0.00065 0.00065 2.08273 R17 2.81307 0.00040 0.00000 0.00488 0.00481 2.81788 R18 2.12727 -0.00060 0.00000 -0.00370 -0.00349 2.12377 R19 2.12514 -0.00006 0.00000 0.00098 0.00098 2.12612 R20 2.87409 -0.00035 0.00000 0.00353 0.00343 2.87752 R21 2.12047 -0.00011 0.00000 -0.00046 -0.00046 2.12001 R22 2.12751 -0.00003 0.00000 0.00118 0.00118 2.12869 R23 2.82010 -0.00041 0.00000 -0.00497 -0.00488 2.81523 R24 2.08588 0.00008 0.00000 -0.00301 -0.00301 2.08286 R25 2.64797 0.00105 0.00000 -0.01057 -0.01039 2.63758 R26 2.08017 0.00003 0.00000 -0.00036 -0.00036 2.07982 A1 1.88507 0.00012 0.00000 0.00008 -0.00027 1.88480 A2 2.03029 0.00001 0.00000 -0.00307 -0.00306 2.02723 A3 1.90550 0.00018 0.00000 -0.00166 -0.00171 1.90379 A4 2.34736 -0.00019 0.00000 0.00468 0.00469 2.35205 A5 2.09907 -0.00043 0.00000 0.00674 0.00605 2.10511 A6 1.85666 -0.00045 0.00000 0.00944 0.00953 1.86619 A7 1.70118 0.00226 0.00000 0.00435 0.00478 1.70596 A8 2.19188 0.00028 0.00000 0.00998 0.00929 2.20117 A9 1.61230 -0.00084 0.00000 -0.03866 -0.03847 1.57383 A10 1.89488 -0.00007 0.00000 -0.00951 -0.01005 1.88483 A11 2.21181 0.00002 0.00000 -0.00806 -0.01012 2.20168 A12 1.87551 -0.00010 0.00000 -0.00812 -0.00902 1.86649 A13 1.86275 -0.00045 0.00000 0.00715 0.00699 1.86973 A14 2.13414 -0.00057 0.00000 -0.02195 -0.02496 2.10917 A15 1.52228 0.00025 0.00000 0.05164 0.05227 1.57455 A16 1.67154 0.00203 0.00000 0.03912 0.03958 1.71113 A17 1.84798 -0.00008 0.00000 -0.04665 -0.04693 1.80106 A18 1.90122 0.00024 0.00000 0.00118 0.00164 1.90287 A19 2.02347 -0.00008 0.00000 0.00445 0.00422 2.02769 A20 2.35848 -0.00016 0.00000 -0.00566 -0.00590 2.35257 A21 2.09840 0.00008 0.00000 0.00451 0.00440 2.10280 A22 2.10096 -0.00019 0.00000 0.00343 0.00336 2.10432 A23 2.06850 0.00017 0.00000 -0.00763 -0.00743 2.06108 A24 1.64932 0.00198 0.00000 0.04689 0.04766 1.69698 A25 1.73300 -0.00020 0.00000 -0.02756 -0.02784 1.70516 A26 1.59940 -0.00029 0.00000 0.03450 0.03463 1.63402 A27 2.09150 -0.00012 0.00000 -0.00204 -0.00202 2.08949 A28 2.11988 0.00003 0.00000 -0.01353 -0.01556 2.10432 A29 2.03052 -0.00039 0.00000 -0.00150 -0.00136 2.02916 A30 1.89240 0.00079 0.00000 0.01305 0.01335 1.90574 A31 1.90147 -0.00008 0.00000 -0.01101 -0.01104 1.89042 A32 1.98257 -0.00065 0.00000 -0.00200 -0.00247 1.98010 A33 1.85522 -0.00037 0.00000 0.00242 0.00253 1.85775 A34 1.91353 0.00007 0.00000 0.00501 0.00491 1.91844 A35 1.91422 0.00027 0.00000 -0.00704 -0.00701 1.90721 A36 1.86110 -0.00020 0.00000 -0.04198 -0.04187 1.81924 A37 1.91339 -0.00009 0.00000 0.00585 0.00593 1.91933 A38 1.91284 -0.00041 0.00000 -0.00669 -0.00663 1.90621 A39 1.97412 0.00081 0.00000 0.00246 0.00219 1.97631 A40 1.86199 0.00024 0.00000 -0.00225 -0.00228 1.85972 A41 1.92605 -0.00024 0.00000 0.00136 0.00144 1.92750 A42 1.87167 -0.00035 0.00000 -0.00131 -0.00126 1.87041 A43 1.73072 -0.00080 0.00000 -0.03961 -0.03935 1.69137 A44 1.73140 -0.00017 0.00000 -0.02420 -0.02417 1.70723 A45 1.67383 0.00168 0.00000 -0.00832 -0.00807 1.66576 A46 2.02048 0.00029 0.00000 0.01021 0.00887 2.02935 A47 2.08007 -0.00125 0.00000 0.01178 0.01068 2.09075 A48 2.08121 0.00060 0.00000 0.01192 0.01139 2.09260 A49 2.05656 -0.00025 0.00000 0.00304 0.00301 2.05958 A50 2.10689 -0.00019 0.00000 -0.00098 -0.00112 2.10577 A51 2.10271 0.00042 0.00000 0.00266 0.00252 2.10523 D1 -3.09569 0.00020 0.00000 -0.01396 -0.01402 -3.10971 D2 0.03908 0.00012 0.00000 -0.02097 -0.02107 0.01801 D3 -0.03083 0.00003 0.00000 -0.00120 -0.00109 -0.03192 D4 3.10545 -0.00046 0.00000 -0.00592 -0.00566 3.09979 D5 -2.66624 0.00071 0.00000 -0.01192 -0.01176 -2.67801 D6 -0.03250 -0.00022 0.00000 0.03568 0.03593 0.00342 D7 1.92084 0.00042 0.00000 0.02953 0.02941 1.95026 D8 0.46679 0.00062 0.00000 -0.02078 -0.02073 0.44605 D9 3.10053 -0.00032 0.00000 0.02682 0.02696 3.12748 D10 -1.22931 0.00032 0.00000 0.02067 0.02044 -1.20887 D11 -2.76071 0.00225 0.00000 0.07845 0.07843 -2.68228 D12 0.01305 0.00024 0.00000 -0.03520 -0.03525 -0.02220 D13 1.78991 0.00228 0.00000 0.00804 0.00814 1.79805 D14 -0.16183 0.00097 0.00000 0.12809 0.12830 -0.03353 D15 2.61193 -0.00105 0.00000 0.01445 0.01463 2.62655 D16 -1.89439 0.00100 0.00000 0.05769 0.05801 -1.83638 D17 1.70757 -0.00008 0.00000 0.07328 0.07303 1.78060 D18 -1.80185 -0.00209 0.00000 -0.04037 -0.04065 -1.84250 D19 -0.02498 -0.00004 0.00000 0.00288 0.00274 -0.02225 D20 -2.98746 -0.00036 0.00000 -0.02057 -0.02067 -3.00813 D21 1.23318 -0.00040 0.00000 -0.01404 -0.01448 1.21869 D22 -0.87781 -0.00140 0.00000 -0.01903 -0.01936 -0.89717 D23 1.18481 -0.00006 0.00000 -0.02110 -0.02081 1.16400 D24 -0.87774 -0.00010 0.00000 -0.01458 -0.01462 -0.89236 D25 -2.98872 -0.00111 0.00000 -0.01957 -0.01950 -3.00823 D26 -1.06542 0.00005 0.00000 -0.01104 -0.01107 -1.07649 D27 -3.12797 0.00001 0.00000 -0.00451 -0.00488 -3.13285 D28 1.04423 -0.00100 0.00000 -0.00951 -0.00976 1.03447 D29 -1.18571 0.00026 0.00000 -0.06662 -0.06621 -1.25192 D30 2.37365 0.00244 0.00000 0.05927 0.05821 2.43186 D31 0.01033 -0.00018 0.00000 0.02396 0.02378 0.03411 D32 -3.12449 0.00044 0.00000 0.02992 0.02950 -3.09499 D33 2.80406 -0.00194 0.00000 -0.08013 -0.07905 2.72501 D34 -0.33076 -0.00132 0.00000 -0.07417 -0.07333 -0.40409 D35 -1.90213 -0.00042 0.00000 0.00362 0.00364 -1.89849 D36 1.24624 0.00020 0.00000 0.00958 0.00936 1.25560 D37 -0.98914 0.00032 0.00000 0.00372 0.00315 -0.98599 D38 -3.10508 0.00000 0.00000 -0.00011 -0.00021 -3.10529 D39 1.13553 0.00048 0.00000 -0.00223 -0.00188 1.13365 D40 3.06647 0.00029 0.00000 -0.00663 -0.00677 3.05970 D41 0.95052 -0.00002 0.00000 -0.01046 -0.01013 0.94040 D42 -1.09205 0.00045 0.00000 -0.01258 -0.01180 -1.10384 D43 0.93417 0.00083 0.00000 0.01060 0.00979 0.94396 D44 -1.18177 0.00052 0.00000 0.00677 0.00644 -1.17534 D45 3.05884 0.00100 0.00000 0.00465 0.00477 3.06361 D46 -0.43131 -0.00007 0.00000 0.03981 0.03992 -0.39139 D47 -1.83414 -0.00065 0.00000 0.00478 0.00464 -1.82950 D48 -0.02935 0.00029 0.00000 0.00053 0.00056 -0.02879 D49 2.79638 -0.00154 0.00000 -0.06324 -0.06296 2.73343 D50 1.12101 -0.00031 0.00000 0.00700 0.00695 1.12796 D51 2.92580 0.00063 0.00000 0.00275 0.00287 2.92867 D52 -0.53165 -0.00120 0.00000 -0.06103 -0.06065 -0.59229 D53 2.96867 -0.00012 0.00000 0.03200 0.03214 3.00081 D54 0.02333 -0.00006 0.00000 0.00475 0.00479 0.02813 D55 0.01380 -0.00049 0.00000 0.02967 0.02971 0.04351 D56 -2.93154 -0.00043 0.00000 0.00242 0.00237 -2.92917 D57 0.85564 -0.00021 0.00000 0.02334 0.02296 0.87861 D58 2.86769 -0.00028 0.00000 0.02737 0.02717 2.89486 D59 -1.27617 -0.00044 0.00000 0.00880 0.00854 -1.26763 D60 2.53616 0.00194 0.00000 0.09853 0.09815 2.63431 D61 -1.73498 0.00187 0.00000 0.10256 0.10235 -1.63262 D62 0.40435 0.00172 0.00000 0.08399 0.08372 0.48808 D63 -0.91084 0.00021 0.00000 0.03687 0.03673 -0.87411 D64 1.10121 0.00015 0.00000 0.04090 0.04094 1.14215 D65 -3.04265 -0.00001 0.00000 0.02233 0.02231 -3.02034 D66 -0.53875 0.00011 0.00000 0.00396 0.00379 -0.53496 D67 -2.58074 0.00001 0.00000 0.00903 0.00867 -2.57207 D68 1.63465 -0.00013 0.00000 0.01337 0.01296 1.64762 D69 2.33656 -0.00014 0.00000 -0.06638 -0.06633 2.27023 D70 -1.90846 -0.00015 0.00000 -0.06959 -0.06952 -1.97797 D71 0.17896 -0.00034 0.00000 -0.07428 -0.07428 0.10468 D72 0.21651 -0.00076 0.00000 -0.08548 -0.08550 0.13101 D73 2.25468 -0.00077 0.00000 -0.08869 -0.08869 2.16599 D74 -1.94109 -0.00096 0.00000 -0.09338 -0.09345 -2.03454 D75 -1.81435 -0.00051 0.00000 -0.08724 -0.08732 -1.90167 D76 0.22382 -0.00051 0.00000 -0.09046 -0.09051 0.13331 D77 2.31124 -0.00070 0.00000 -0.09515 -0.09528 2.21596 D78 1.09801 0.00054 0.00000 0.01659 0.01664 1.11465 D79 2.92946 0.00000 0.00000 -0.02969 -0.02978 2.89969 D80 -0.68375 -0.00061 0.00000 0.04705 0.04720 -0.63655 D81 -1.05261 0.00025 0.00000 0.00615 0.00618 -1.04643 D82 0.77884 -0.00029 0.00000 -0.04013 -0.04024 0.73860 D83 -2.83437 -0.00089 0.00000 0.03661 0.03674 -2.79763 D84 -3.07427 0.00029 0.00000 0.00885 0.00884 -3.06543 D85 -1.24281 -0.00025 0.00000 -0.03743 -0.03758 -1.28039 D86 1.42716 -0.00085 0.00000 0.03930 0.03940 1.46656 D87 -1.20982 0.00131 0.00000 0.02696 0.02676 -1.18306 D88 1.73601 0.00117 0.00000 0.05371 0.05368 1.78968 D89 0.60447 0.00108 0.00000 -0.02154 -0.02174 0.58273 D90 -2.73288 0.00094 0.00000 0.00521 0.00517 -2.72772 D91 -3.02520 0.00035 0.00000 0.05741 0.05735 -2.96785 D92 -0.07937 0.00021 0.00000 0.08417 0.08426 0.00489 Item Value Threshold Converged? Maximum Force 0.002436 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.152344 0.001800 NO RMS Displacement 0.032492 0.001200 NO Predicted change in Energy=-1.663153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.261925 1.031172 -2.926732 2 6 0 -2.591356 1.648242 -1.704165 3 8 0 -3.080352 2.764546 -1.779339 4 6 0 -2.257001 0.723593 -0.586871 5 1 0 -2.791571 0.783638 0.363751 6 6 0 -1.721004 -0.446741 -1.168111 7 1 0 -1.740899 -1.449245 -0.734008 8 6 0 -1.755284 -0.253131 -2.643516 9 8 0 -1.462639 -0.941386 -3.608255 10 6 0 0.615505 0.863475 -1.535363 11 1 0 1.052674 0.905778 -2.544553 12 6 0 0.406555 -0.365913 -0.904211 13 1 0 0.656421 -1.300562 -1.432132 14 6 0 0.320417 -0.450395 0.582056 15 1 0 -0.340076 -1.314432 0.865309 16 1 0 1.344636 -0.687838 0.982599 17 6 0 -0.190005 0.827978 1.233135 18 1 0 -1.019714 0.588369 1.949199 19 1 0 0.637120 1.289246 1.843049 20 6 0 -0.633497 1.853031 0.247261 21 1 0 -1.225093 2.692018 0.648467 22 6 0 0.056760 2.001531 -0.956734 23 1 0 0.020627 2.952227 -1.510065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408534 0.000000 3 O 2.234036 1.221026 0.000000 4 C 2.359995 1.488326 2.503073 0.000000 5 H 3.342016 2.250312 2.932614 1.092269 0.000000 6 C 2.359994 2.331055 3.540310 1.412380 2.237531 7 H 3.351413 3.355429 4.543444 2.238132 2.700879 8 C 1.409373 2.279608 3.407196 2.331416 3.345509 9 O 2.234797 3.406719 4.438002 3.540047 4.529746 10 C 3.200567 3.305799 4.163286 3.028283 3.901432 11 H 3.338914 3.812670 4.595919 3.849631 4.821967 12 C 3.628115 3.699218 4.766984 2.895213 3.627286 13 H 4.023377 4.395168 5.532552 3.646876 4.411092 14 C 4.601643 4.255526 5.241876 3.063939 3.354842 15 H 4.855403 4.521935 5.580442 3.152297 3.265468 16 H 5.589736 5.307354 6.255220 4.174586 4.433556 17 C 4.651734 3.881630 4.602108 2.756046 2.743345 18 H 5.051125 4.115879 4.783720 2.825034 2.385635 19 H 5.587654 4.809851 5.396091 3.821048 3.768273 20 C 3.660800 2.771861 3.305309 2.146432 2.411318 21 H 4.076208 2.913935 3.056384 2.542752 2.485323 22 C 3.193554 2.774163 3.331717 2.668972 3.367481 23 H 3.302641 2.925834 3.118301 3.317633 4.015273 6 7 8 9 10 6 C 0.000000 7 H 1.092636 0.000000 8 C 1.488449 2.253245 0.000000 9 O 2.503144 2.932004 1.220679 0.000000 10 C 2.703852 3.397570 2.845251 3.445735 0.000000 11 H 3.378933 4.077775 3.039324 3.297010 1.100622 12 C 2.145386 2.411252 2.776950 3.337201 1.397644 13 H 2.539856 2.501325 2.894976 3.058584 2.166885 14 C 2.688958 2.641732 3.840802 4.580291 2.509342 15 H 2.606654 2.130327 3.929507 4.627320 3.379296 16 H 3.752576 3.612064 4.790322 5.387117 3.046037 17 C 3.120072 3.385361 4.318254 5.309360 2.883520 18 H 3.358702 3.445516 4.726756 5.781145 3.858990 19 H 4.200176 4.449217 5.313360 6.253113 3.405205 20 C 2.911168 3.618598 3.748455 4.833348 2.391020 21 H 3.660285 4.396288 4.448838 5.601583 3.391237 22 C 3.033012 3.897311 3.348468 4.242629 1.393621 23 H 3.834474 4.803976 3.835739 4.665051 2.171958 11 12 13 14 15 11 H 0.000000 12 C 2.173796 0.000000 13 H 2.502486 1.102135 0.000000 14 C 3.485841 1.491156 2.211930 0.000000 15 H 4.300726 2.142043 2.504283 1.123853 0.000000 16 H 3.881450 2.131593 2.584569 1.125095 1.801286 17 C 3.977590 2.519823 3.514366 1.522719 2.178931 18 H 4.958764 3.329692 4.220295 2.178087 2.292897 19 H 4.423888 3.215611 4.175439 2.171809 2.947886 20 C 3.396275 2.707639 3.798605 2.515514 3.240509 21 H 4.309785 3.797898 4.879517 3.502538 4.108762 22 C 2.171103 2.393723 3.389604 2.906773 3.804331 23 H 2.514605 3.395004 4.300758 4.005581 4.896620 16 17 18 19 20 16 H 0.000000 17 C 2.171541 0.000000 18 H 2.855375 1.121864 0.000000 19 H 2.269320 1.126454 1.802108 0.000000 20 C 3.302990 1.489753 2.155255 2.116331 0.000000 21 H 4.258941 2.210857 2.481819 2.619663 1.102203 22 C 3.557014 2.496727 3.405917 2.946686 1.395748 23 H 4.606131 3.475909 4.317018 3.793276 2.173547 21 22 23 21 H 0.000000 22 C 2.167161 0.000000 23 H 2.505750 1.100592 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 8 0 -2.107528 -0.039346 0.230798 2 6 0 -1.403276 -1.155576 -0.261163 3 8 0 -1.856139 -2.250446 0.033929 4 6 0 -0.244603 -0.683246 -1.067077 5 1 0 0.166705 -1.303542 -1.866520 6 6 0 -0.272889 0.728583 -1.039617 7 1 0 0.138762 1.396377 -1.800175 8 6 0 -1.466714 1.123077 -0.242976 9 8 0 -1.985549 2.185591 0.060226 10 6 0 0.767492 0.653052 1.454920 11 1 0 0.241813 1.173043 2.270175 12 6 0 1.236215 1.363931 0.346607 13 1 0 1.054034 2.448628 0.276281 14 6 0 2.355369 0.827879 -0.480248 15 1 0 2.243096 1.195048 -1.536480 16 1 0 3.319305 1.260440 -0.093521 17 6 0 2.445130 -0.692127 -0.466202 18 1 0 2.515968 -1.081462 -1.515954 19 1 0 3.393672 -1.002728 0.055997 20 6 0 1.313961 -1.341008 0.254058 21 1 0 1.194538 -2.425625 0.098504 22 6 0 0.782427 -0.739232 1.395744 23 1 0 0.247161 -1.338577 2.147794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605283 0.8794782 0.6631440 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 470.3924904890 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.006639 -0.005907 -0.016741 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) = -0.508201498441E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 8 -0.000268910 -0.000319854 -0.000309291 2 6 -0.003171521 -0.000427937 -0.001030755 3 8 0.000340503 0.000200680 0.000087703 4 6 0.003076863 0.001849070 0.001995566 5 1 0.000303722 -0.000306109 0.000576980 6 6 0.002812590 0.001112542 -0.001170657 7 1 -0.001337804 -0.000205505 -0.000647107 8 6 -0.001259554 -0.000194260 -0.000048245 9 8 0.000458065 -0.000000933 -0.000138465 10 6 -0.000213236 -0.001230890 0.000038362 11 1 0.000172698 0.000095090 0.000082416 12 6 -0.002810101 0.000195925 -0.000057694 13 1 0.001087483 -0.000230426 0.000147699 14 6 0.000383758 -0.000541097 0.000079667 15 1 0.001021717 0.000046480 0.001424282 16 1 0.000218157 0.000444369 -0.000403876 17 6 0.000609496 -0.000187835 -0.000607990 18 1 -0.000463658 0.000099550 -0.000585525 19 1 -0.000039514 -0.000319575 0.000217086 20 6 -0.004702212 -0.001008833 0.000199674 21 1 0.000083565 0.000488453 0.000096607 22 6 0.003000919 0.000205420 -0.000084266 23 1 0.000696973 0.000235673 0.000137829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004702212 RMS 0.001161065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648370 RMS 0.000475880 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 --- -0.05337 0.00495 0.00672 0.01021 0.01188 Eigenvalues --- 0.01330 0.01408 0.01788 0.01929 0.02195 Eigenvalues --- 0.02290 0.02551 0.02654 0.03113 0.03563 Eigenvalues --- 0.03757 0.03857 0.03971 0.04060 0.04249 Eigenvalues --- 0.05000 0.05100 0.05520 0.05718 0.06204 Eigenvalues --- 0.07196 0.07712 0.08531 0.10540 0.10861 Eigenvalues --- 0.11155 0.11207 0.11291 0.13333 0.14228 Eigenvalues --- 0.15397 0.15737 0.17786 0.22585 0.26952 Eigenvalues --- 0.28876 0.30078 0.31755 0.32103 0.32284 Eigenvalues --- 0.33248 0.34383 0.34606 0.34869 0.35727 Eigenvalues --- 0.36090 0.36636 0.38511 0.38800 0.40251 Eigenvalues --- 0.41574 0.44090 0.50889 0.55002 0.58094 Eigenvalues --- 0.69349 1.17664 1.187621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D80 D89 D11 1 0.54593 0.36421 0.18520 -0.18186 -0.16569 D86 D52 D8 D15 D83 1 0.15753 0.15560 -0.15262 0.15117 0.14812 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00034 0.01359 -0.00319 -0.05337 2 R2 -0.00031 0.00942 -0.00145 0.00495 3 R3 0.00103 0.00122 0.00038 0.00672 4 R4 0.00362 -0.03359 0.00021 0.01021 5 R5 0.00988 -0.02203 -0.00010 0.01188 6 R6 0.05483 -0.12454 -0.00007 0.01330 7 R7 -0.18225 0.54593 0.00048 0.01408 8 R8 0.00935 -0.00758 -0.00072 0.01788 9 R9 0.00259 0.00704 0.00018 0.01929 10 R10 -0.20981 0.36421 -0.00055 0.02195 11 R11 0.34431 0.02105 -0.00028 0.02290 12 R12 0.00103 -0.00178 -0.00010 0.02551 13 R13 -0.00193 0.00109 0.00120 0.02654 14 R14 0.05148 -0.09368 -0.00020 0.03113 15 R15 -0.03294 0.09131 0.00015 0.03563 16 R16 0.00576 0.00093 -0.00026 0.03757 17 R17 0.01403 -0.01023 -0.00014 0.03857 18 R18 -0.00491 -0.00365 0.00034 0.03971 19 R19 -0.00134 0.00150 -0.00057 0.04060 20 R20 0.00553 0.01313 -0.00028 0.04249 21 R21 -0.00132 -0.00182 0.00034 0.05000 22 R22 -0.00214 0.00581 -0.00052 0.05100 23 R23 0.01962 -0.03597 -0.00043 0.05520 24 R24 0.00576 -0.00878 -0.00049 0.05718 25 R25 0.05189 -0.13315 -0.00052 0.06204 26 R26 -0.00194 0.00450 -0.00036 0.07196 27 A1 0.00771 -0.01097 0.00018 0.07712 28 A2 -0.00214 0.00314 0.00004 0.08531 29 A3 0.00522 -0.01961 -0.00190 0.10540 30 A4 -0.00313 0.01618 0.00042 0.10861 31 A5 -0.02629 0.01420 -0.00030 0.11155 32 A6 -0.00998 0.03915 0.00040 0.11207 33 A7 0.07502 -0.08847 0.00067 0.11291 34 A8 -0.05211 0.03531 0.00040 0.13333 35 A9 0.09535 -0.06607 -0.00062 0.14228 36 A10 0.00491 -0.02686 0.00004 0.15397 37 A11 -0.05349 0.01420 -0.00019 0.15737 38 A12 -0.00656 0.01006 0.00028 0.17786 39 A13 -0.00874 0.01600 -0.00034 0.22585 40 A14 -0.02601 0.03304 -0.00078 0.26952 41 A15 0.11436 -0.06573 -0.00030 0.28876 42 A16 0.06592 -0.06537 -0.00038 0.30078 43 A17 -0.06988 0.04844 0.00033 0.31755 44 A18 0.00379 -0.01853 0.00001 0.32103 45 A19 -0.00140 0.00593 -0.00007 0.32284 46 A20 -0.00245 0.01253 0.00015 0.33248 47 A21 -0.00586 0.01978 0.00050 0.34383 48 A22 0.02587 -0.03186 0.00004 0.34606 49 A23 -0.01982 0.01757 -0.00017 0.34869 50 A24 0.09620 -0.08078 -0.00004 0.35727 51 A25 -0.01759 -0.00380 -0.00036 0.36090 52 A26 0.08103 -0.03713 -0.00022 0.36636 53 A27 -0.01009 0.01602 -0.00013 0.38511 54 A28 -0.05251 0.02492 0.00028 0.38800 55 A29 0.00303 0.00446 0.00039 0.40251 56 A30 -0.00057 -0.01287 0.00080 0.41574 57 A31 0.00109 -0.00590 -0.00154 0.44090 58 A32 -0.01629 0.02288 -0.00121 0.50889 59 A33 0.00159 0.00031 -0.00020 0.55002 60 A34 0.01176 0.02233 -0.00171 0.58094 61 A35 0.00335 -0.02857 0.00257 0.69349 62 A36 -0.06715 0.04878 0.00005 1.17664 63 A37 0.00791 0.00759 0.00050 1.18762 64 A38 0.00158 -0.01788 0.000001000.00000 65 A39 -0.01709 0.02302 0.000001000.00000 66 A40 0.00232 -0.00024 0.000001000.00000 67 A41 0.00094 0.01325 0.000001000.00000 68 A42 0.00539 -0.02855 0.000001000.00000 69 A43 0.04372 -0.06648 0.000001000.00000 70 A44 0.01488 -0.01962 0.000001000.00000 71 A45 0.09058 -0.11147 0.000001000.00000 72 A46 -0.00017 0.00596 0.000001000.00000 73 A47 -0.04475 0.05358 0.000001000.00000 74 A48 -0.01495 0.01960 0.000001000.00000 75 A49 -0.01971 0.03573 0.000001000.00000 76 A50 0.02596 -0.04452 0.000001000.00000 77 A51 -0.00616 0.01456 0.000001000.00000 78 D1 -0.00177 -0.02720 0.000001000.00000 79 D2 -0.00482 -0.04461 0.000001000.00000 80 D3 0.00526 0.02318 0.000001000.00000 81 D4 0.00075 0.01773 0.000001000.00000 82 D5 0.18619 -0.13036 0.000001000.00000 83 D6 0.00225 0.05052 0.000001000.00000 84 D7 0.03347 -0.00171 0.000001000.00000 85 D8 0.18237 -0.15262 0.000001000.00000 86 D9 -0.00157 0.02826 0.000001000.00000 87 D10 0.02965 -0.02397 0.000001000.00000 88 D11 0.18772 -0.16569 0.000001000.00000 89 D12 0.00116 -0.03549 0.000001000.00000 90 D13 0.06881 -0.09829 0.000001000.00000 91 D14 0.00050 0.02097 0.000001000.00000 92 D15 -0.18606 0.15117 0.000001000.00000 93 D16 -0.11841 0.08837 0.000001000.00000 94 D17 0.10558 -0.07177 0.000001000.00000 95 D18 -0.08098 0.05843 0.000001000.00000 96 D19 -0.01332 -0.00437 0.000001000.00000 97 D20 -0.01037 0.00041 0.000001000.00000 98 D21 -0.02289 0.01294 0.000001000.00000 99 D22 -0.03019 0.02094 0.000001000.00000 100 D23 -0.00543 0.00416 0.000001000.00000 101 D24 -0.01795 0.01669 0.000001000.00000 102 D25 -0.02525 0.02469 0.000001000.00000 103 D26 0.01001 0.00044 0.000001000.00000 104 D27 -0.00251 0.01297 0.000001000.00000 105 D28 -0.00981 0.02097 0.000001000.00000 106 D29 -0.15167 0.00286 0.000001000.00000 107 D30 0.05525 -0.13721 0.000001000.00000 108 D31 -0.00415 0.00901 0.000001000.00000 109 D32 0.00153 0.01602 0.000001000.00000 110 D33 -0.18831 0.12506 0.000001000.00000 111 D34 -0.18263 0.13207 0.000001000.00000 112 D35 -0.01797 0.01386 0.000001000.00000 113 D36 -0.01229 0.02087 0.000001000.00000 114 D37 0.02729 -0.00865 0.000001000.00000 115 D38 0.01910 -0.00529 0.000001000.00000 116 D39 0.00355 -0.00246 0.000001000.00000 117 D40 0.04178 -0.00190 0.000001000.00000 118 D41 0.03359 0.00145 0.000001000.00000 119 D42 0.01804 0.00428 0.000001000.00000 120 D43 0.04307 -0.01851 0.000001000.00000 121 D44 0.03488 -0.01516 0.000001000.00000 122 D45 0.01932 -0.01232 0.000001000.00000 123 D46 0.16817 -0.00666 0.000001000.00000 124 D47 -0.03431 0.03742 0.000001000.00000 125 D48 0.00150 -0.01260 0.000001000.00000 126 D49 -0.17795 0.12567 0.000001000.00000 127 D50 -0.03039 0.06735 0.000001000.00000 128 D51 0.00542 0.01733 0.000001000.00000 129 D52 -0.17403 0.15560 0.000001000.00000 130 D53 -0.02261 0.05204 0.000001000.00000 131 D54 -0.02248 0.01205 0.000001000.00000 132 D55 -0.02304 0.01640 0.000001000.00000 133 D56 -0.02290 -0.02358 0.000001000.00000 134 D57 0.06652 0.00896 0.000001000.00000 135 D58 0.06870 -0.00074 0.000001000.00000 136 D59 0.06308 -0.02629 0.000001000.00000 137 D60 0.21998 -0.10431 0.000001000.00000 138 D61 0.22216 -0.11401 0.000001000.00000 139 D62 0.21654 -0.13956 0.000001000.00000 140 D63 0.04426 0.03160 0.000001000.00000 141 D64 0.04644 0.02191 0.000001000.00000 142 D65 0.04082 -0.00365 0.000001000.00000 143 D66 -0.04015 -0.06363 0.000001000.00000 144 D67 -0.04199 -0.05037 0.000001000.00000 145 D68 -0.05311 -0.02842 0.000001000.00000 146 D69 -0.08004 0.01284 0.000001000.00000 147 D70 -0.07179 0.00651 0.000001000.00000 148 D71 -0.07485 -0.02709 0.000001000.00000 149 D72 -0.07656 -0.00327 0.000001000.00000 150 D73 -0.06831 -0.00960 0.000001000.00000 151 D74 -0.07137 -0.04321 0.000001000.00000 152 D75 -0.08714 0.00014 0.000001000.00000 153 D76 -0.07889 -0.00619 0.000001000.00000 154 D77 -0.08195 -0.03980 0.000001000.00000 155 D78 0.01511 0.02630 0.000001000.00000 156 D79 0.05526 -0.03000 0.000001000.00000 157 D80 -0.10750 0.18520 0.000001000.00000 158 D81 0.01658 -0.01077 0.000001000.00000 159 D82 0.05673 -0.06707 0.000001000.00000 160 D83 -0.10603 0.14812 0.000001000.00000 161 D84 0.01031 -0.00136 0.000001000.00000 162 D85 0.05045 -0.05766 0.000001000.00000 163 D86 -0.11231 0.15753 0.000001000.00000 164 D87 0.06906 -0.04811 0.000001000.00000 165 D88 0.07217 -0.01410 0.000001000.00000 166 D89 0.16543 -0.18186 0.000001000.00000 167 D90 0.16854 -0.14786 0.000001000.00000 168 D91 -0.00026 0.03848 0.000001000.00000 169 D92 0.00285 0.07248 0.000001000.00000 RFO step: Lambda0=1.894779571D-04 Lambda=-6.33135916D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01825413 RMS(Int)= 0.00024622 Iteration 2 RMS(Cart)= 0.00027055 RMS(Int)= 0.00008295 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66174 0.00030 0.00000 0.00198 0.00196 2.66370 R2 2.66333 0.00000 0.00000 -0.00108 -0.00110 2.66222 R3 2.30740 0.00004 0.00000 -0.00026 -0.00026 2.30715 R4 2.81253 0.00125 0.00000 -0.00153 -0.00152 2.81101 R5 2.06409 0.00034 0.00000 -0.00023 -0.00023 2.06385 R6 2.66901 0.00100 0.00000 -0.00805 -0.00808 2.66093 R7 4.05617 -0.00127 0.00000 0.06135 0.06128 4.11745 R8 2.06478 0.00021 0.00000 0.00077 0.00064 2.06542 R9 2.81276 0.00025 0.00000 0.00384 0.00385 2.81661 R10 4.05419 0.00019 0.00000 -0.00238 -0.00232 4.05187 R11 4.02573 0.00032 0.00000 0.10398 0.10399 4.12972 R12 2.30675 0.00022 0.00000 -0.00019 -0.00019 2.30656 R13 2.07987 0.00000 0.00000 0.00008 0.00008 2.07996 R14 2.64116 -0.00063 0.00000 -0.00610 -0.00608 2.63508 R15 2.63356 0.00022 0.00000 0.00656 0.00660 2.64016 R16 2.08273 0.00037 0.00000 0.00109 0.00109 2.08382 R17 2.81788 -0.00003 0.00000 -0.00197 -0.00200 2.81588 R18 2.12377 -0.00048 0.00000 -0.00184 -0.00175 2.12202 R19 2.12612 -0.00004 0.00000 0.00108 0.00108 2.12720 R20 2.87752 -0.00036 0.00000 0.00142 0.00145 2.87897 R21 2.12001 -0.00005 0.00000 0.00077 0.00077 2.12078 R22 2.12869 -0.00004 0.00000 -0.00017 -0.00017 2.12852 R23 2.81523 0.00000 0.00000 -0.00102 -0.00101 2.81421 R24 2.08286 0.00036 0.00000 -0.00021 -0.00021 2.08265 R25 2.63758 0.00165 0.00000 -0.00734 -0.00733 2.63025 R26 2.07982 0.00011 0.00000 0.00001 0.00001 2.07982 A1 1.88480 0.00011 0.00000 -0.00033 -0.00037 1.88444 A2 2.02723 0.00006 0.00000 -0.00047 -0.00049 2.02674 A3 1.90379 0.00004 0.00000 -0.00150 -0.00151 1.90229 A4 2.35205 -0.00010 0.00000 0.00209 0.00208 2.35413 A5 2.10511 -0.00006 0.00000 0.00671 0.00651 2.11163 A6 1.86619 -0.00046 0.00000 0.00318 0.00317 1.86936 A7 1.70596 0.00142 0.00000 0.00186 0.00192 1.70787 A8 2.20117 0.00013 0.00000 0.00533 0.00501 2.20618 A9 1.57383 -0.00052 0.00000 -0.02650 -0.02643 1.54740 A10 1.88483 0.00006 0.00000 -0.00309 -0.00316 1.88167 A11 2.20168 -0.00013 0.00000 -0.00164 -0.00184 2.19984 A12 1.86649 0.00008 0.00000 -0.00043 -0.00045 1.86604 A13 1.86973 -0.00002 0.00000 0.00386 0.00381 1.87354 A14 2.10917 -0.00025 0.00000 -0.00789 -0.00791 2.10127 A15 1.57455 -0.00028 0.00000 0.00193 0.00200 1.57655 A16 1.71113 0.00099 0.00000 0.01516 0.01519 1.72631 A17 1.80106 0.00022 0.00000 -0.00566 -0.00589 1.79517 A18 1.90287 0.00024 0.00000 -0.00078 -0.00077 1.90210 A19 2.02769 -0.00008 0.00000 0.00121 0.00120 2.02889 A20 2.35257 -0.00016 0.00000 -0.00043 -0.00044 2.35213 A21 2.10280 -0.00002 0.00000 0.00357 0.00357 2.10636 A22 2.10432 -0.00031 0.00000 -0.00397 -0.00398 2.10033 A23 2.06108 0.00039 0.00000 0.00176 0.00175 2.06283 A24 1.69698 0.00048 0.00000 0.00387 0.00394 1.70093 A25 1.70516 0.00048 0.00000 0.00954 0.00960 1.71476 A26 1.63402 -0.00012 0.00000 0.01272 0.01265 1.64667 A27 2.08949 -0.00004 0.00000 0.00024 0.00012 2.08961 A28 2.10432 -0.00010 0.00000 -0.00759 -0.00772 2.09660 A29 2.02916 -0.00017 0.00000 -0.00224 -0.00239 2.02676 A30 1.90574 0.00050 0.00000 0.00853 0.00848 1.91422 A31 1.89042 -0.00012 0.00000 -0.01013 -0.00997 1.88045 A32 1.98010 -0.00027 0.00000 0.00296 0.00264 1.98275 A33 1.85775 -0.00017 0.00000 0.00215 0.00207 1.85982 A34 1.91844 -0.00023 0.00000 0.00027 0.00049 1.91892 A35 1.90721 0.00030 0.00000 -0.00397 -0.00397 1.90324 A36 1.81924 -0.00042 0.00000 -0.03034 -0.03019 1.78905 A37 1.91933 -0.00013 0.00000 0.00039 0.00046 1.91979 A38 1.90621 -0.00033 0.00000 -0.00219 -0.00212 1.90409 A39 1.97631 0.00074 0.00000 0.00416 0.00390 1.98020 A40 1.85972 0.00023 0.00000 -0.00107 -0.00110 1.85861 A41 1.92750 -0.00038 0.00000 -0.00490 -0.00478 1.92272 A42 1.87041 -0.00016 0.00000 0.00338 0.00342 1.87383 A43 1.69137 -0.00029 0.00000 -0.02401 -0.02400 1.66737 A44 1.70723 0.00000 0.00000 -0.00562 -0.00560 1.70164 A45 1.66576 0.00096 0.00000 -0.00199 -0.00195 1.66381 A46 2.02935 0.00033 0.00000 0.00459 0.00441 2.03376 A47 2.09075 -0.00109 0.00000 0.00406 0.00377 2.09452 A48 2.09260 0.00047 0.00000 0.00378 0.00368 2.09629 A49 2.05958 -0.00032 0.00000 0.00341 0.00339 2.06297 A50 2.10577 -0.00004 0.00000 -0.00416 -0.00416 2.10161 A51 2.10523 0.00032 0.00000 0.00188 0.00187 2.10711 D1 -3.10971 0.00003 0.00000 -0.01772 -0.01771 -3.12742 D2 0.01801 0.00029 0.00000 -0.01050 -0.01051 0.00750 D3 -0.03192 0.00002 0.00000 0.00756 0.00756 -0.02436 D4 3.09979 -0.00027 0.00000 0.00692 0.00693 3.10672 D5 -2.67801 0.00021 0.00000 -0.02100 -0.02101 -2.69902 D6 0.00342 -0.00051 0.00000 0.00959 0.00962 0.01304 D7 1.95026 -0.00002 0.00000 0.00781 0.00779 1.95805 D8 0.44605 0.00054 0.00000 -0.01191 -0.01192 0.43413 D9 3.12748 -0.00018 0.00000 0.01868 0.01871 -3.13699 D10 -1.20887 0.00031 0.00000 0.01690 0.01688 -1.19199 D11 -2.68228 0.00119 0.00000 0.01847 0.01844 -2.66385 D12 -0.02220 0.00050 0.00000 -0.00476 -0.00479 -0.02699 D13 1.79805 0.00163 0.00000 0.01353 0.01354 1.81160 D14 -0.03353 0.00034 0.00000 0.05166 0.05169 0.01816 D15 2.62655 -0.00034 0.00000 0.02842 0.02846 2.65502 D16 -1.83638 0.00079 0.00000 0.04672 0.04680 -1.78958 D17 1.78060 -0.00024 0.00000 0.01629 0.01624 1.79684 D18 -1.84250 -0.00092 0.00000 -0.00694 -0.00699 -1.84949 D19 -0.02225 0.00021 0.00000 0.01136 0.01134 -0.01090 D20 -3.00813 0.00012 0.00000 -0.01715 -0.01706 -3.02520 D21 1.21869 -0.00016 0.00000 -0.01543 -0.01548 1.20321 D22 -0.89717 -0.00085 0.00000 -0.01780 -0.01777 -0.91495 D23 1.16400 0.00014 0.00000 -0.01985 -0.01973 1.14427 D24 -0.89236 -0.00014 0.00000 -0.01814 -0.01814 -0.91050 D25 -3.00823 -0.00083 0.00000 -0.02050 -0.02044 -3.02866 D26 -1.07649 0.00020 0.00000 -0.01378 -0.01371 -1.09020 D27 -3.13285 -0.00007 0.00000 -0.01207 -0.01213 3.13821 D28 1.03447 -0.00077 0.00000 -0.01443 -0.01442 1.02005 D29 -1.25192 0.00036 0.00000 -0.01361 -0.01360 -1.26552 D30 2.43186 0.00104 0.00000 0.01042 0.01034 2.44220 D31 0.03411 -0.00033 0.00000 -0.00152 -0.00152 0.03259 D32 -3.09499 0.00003 0.00000 -0.00073 -0.00073 -3.09572 D33 2.72501 -0.00094 0.00000 -0.02134 -0.02131 2.70370 D34 -0.40409 -0.00058 0.00000 -0.02055 -0.02053 -0.42461 D35 -1.89849 -0.00071 0.00000 -0.01132 -0.01133 -1.90982 D36 1.25560 -0.00035 0.00000 -0.01053 -0.01055 1.24506 D37 -0.98599 -0.00007 0.00000 -0.00784 -0.00792 -0.99391 D38 -3.10529 -0.00024 0.00000 -0.01121 -0.01128 -3.11657 D39 1.13365 -0.00012 0.00000 -0.01261 -0.01272 1.12093 D40 3.05970 0.00018 0.00000 -0.00779 -0.00768 3.05201 D41 0.94040 0.00001 0.00000 -0.01116 -0.01105 0.92935 D42 -1.10384 0.00013 0.00000 -0.01256 -0.01249 -1.11633 D43 0.94396 0.00040 0.00000 -0.00148 -0.00145 0.94251 D44 -1.17534 0.00022 0.00000 -0.00485 -0.00482 -1.18015 D45 3.06361 0.00034 0.00000 -0.00625 -0.00626 3.05735 D46 -0.39139 -0.00017 0.00000 0.01532 0.01515 -0.37624 D47 -1.82950 -0.00052 0.00000 0.00075 0.00064 -1.82886 D48 -0.02879 0.00033 0.00000 0.01446 0.01448 -0.01432 D49 2.73343 -0.00066 0.00000 -0.01502 -0.01498 2.71845 D50 1.12796 -0.00021 0.00000 0.00861 0.00855 1.13651 D51 2.92867 0.00063 0.00000 0.02232 0.02239 2.95106 D52 -0.59229 -0.00035 0.00000 -0.00716 -0.00707 -0.59936 D53 3.00081 -0.00036 0.00000 0.00841 0.00839 3.00920 D54 0.02813 -0.00010 0.00000 0.00069 0.00067 0.02880 D55 0.04351 -0.00070 0.00000 -0.00028 -0.00032 0.04320 D56 -2.92917 -0.00044 0.00000 -0.00800 -0.00804 -2.93721 D57 0.87861 0.00023 0.00000 0.02990 0.03005 0.90866 D58 2.89486 0.00023 0.00000 0.03148 0.03154 2.92640 D59 -1.26763 0.00035 0.00000 0.02116 0.02118 -1.24645 D60 2.63431 0.00071 0.00000 0.04091 0.04097 2.67528 D61 -1.63262 0.00071 0.00000 0.04249 0.04246 -1.59016 D62 0.48808 0.00083 0.00000 0.03217 0.03210 0.52017 D63 -0.87411 -0.00022 0.00000 0.01298 0.01312 -0.86098 D64 1.14215 -0.00022 0.00000 0.01456 0.01461 1.15676 D65 -3.02034 -0.00010 0.00000 0.00424 0.00424 -3.01609 D66 -0.53496 -0.00006 0.00000 -0.01580 -0.01554 -0.55050 D67 -2.57207 -0.00008 0.00000 -0.00938 -0.00924 -2.58131 D68 1.64762 -0.00022 0.00000 -0.00603 -0.00596 1.64166 D69 2.27023 -0.00021 0.00000 -0.04925 -0.04931 2.22092 D70 -1.97797 -0.00021 0.00000 -0.05158 -0.05161 -2.02958 D71 0.10468 -0.00016 0.00000 -0.04616 -0.04624 0.05844 D72 0.13101 -0.00050 0.00000 -0.06262 -0.06263 0.06838 D73 2.16599 -0.00049 0.00000 -0.06496 -0.06492 2.10107 D74 -2.03454 -0.00045 0.00000 -0.05953 -0.05956 -2.09410 D75 -1.90167 -0.00033 0.00000 -0.06307 -0.06310 -1.96478 D76 0.13331 -0.00033 0.00000 -0.06540 -0.06540 0.06791 D77 2.21596 -0.00028 0.00000 -0.05998 -0.06003 2.15593 D78 1.11465 0.00033 0.00000 0.02567 0.02566 1.14031 D79 2.89969 0.00025 0.00000 0.00757 0.00752 2.90721 D80 -0.63655 -0.00037 0.00000 0.04159 0.04161 -0.59493 D81 -1.04643 0.00025 0.00000 0.02585 0.02586 -1.02057 D82 0.73860 0.00017 0.00000 0.00775 0.00773 0.74633 D83 -2.79763 -0.00046 0.00000 0.04177 0.04181 -2.75582 D84 -3.06543 0.00027 0.00000 0.02778 0.02775 -3.03768 D85 -1.28039 0.00019 0.00000 0.00968 0.00962 -1.27078 D86 1.46656 -0.00044 0.00000 0.04370 0.04371 1.51026 D87 -1.18306 0.00077 0.00000 0.01208 0.01205 -1.17101 D88 1.78968 0.00047 0.00000 0.01918 0.01919 1.80887 D89 0.58273 0.00078 0.00000 -0.01639 -0.01647 0.56626 D90 -2.72772 0.00048 0.00000 -0.00929 -0.00933 -2.73705 D91 -2.96785 0.00008 0.00000 0.01905 0.01901 -2.94884 D92 0.00489 -0.00021 0.00000 0.02616 0.02615 0.03103 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.071245 0.001800 NO RMS Displacement 0.018277 0.001200 NO Predicted change in Energy=-2.459175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.295362 1.026486 -2.930641 2 6 0 -2.610631 1.643211 -1.702985 3 8 0 -3.093109 2.762597 -1.771995 4 6 0 -2.262709 0.716797 -0.592389 5 1 0 -2.767979 0.782265 0.373631 6 6 0 -1.723051 -0.445418 -1.176160 7 1 0 -1.748861 -1.451113 -0.748958 8 6 0 -1.772760 -0.252031 -2.653211 9 8 0 -1.482083 -0.937822 -3.620168 10 6 0 0.622506 0.854496 -1.531645 11 1 0 1.065670 0.897437 -2.538236 12 6 0 0.402280 -0.370409 -0.902733 13 1 0 0.661955 -1.306995 -1.423639 14 6 0 0.327654 -0.445251 0.583613 15 1 0 -0.305433 -1.321759 0.886755 16 1 0 1.365145 -0.650206 0.969277 17 6 0 -0.201663 0.827371 1.232659 18 1 0 -1.055923 0.582001 1.917875 19 1 0 0.606152 1.276009 1.876752 20 6 0 -0.614557 1.866794 0.249353 21 1 0 -1.210807 2.706449 0.641870 22 6 0 0.075536 2.001907 -0.951818 23 1 0 0.058328 2.952387 -1.506438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409569 0.000000 3 O 2.234490 1.220890 0.000000 4 C 2.358897 1.487520 2.503264 0.000000 5 H 3.346824 2.253513 2.937880 1.092144 0.000000 6 C 2.360560 2.329746 3.538847 1.408106 2.236276 7 H 3.346177 3.350770 4.539709 2.233470 2.699404 8 C 1.408789 2.279671 3.407029 2.329305 3.349925 9 O 2.235033 3.407483 4.438947 3.537596 4.534607 10 C 3.240482 3.332357 4.183828 3.037372 3.889818 11 H 3.386321 3.843047 4.621839 3.859670 4.815506 12 C 3.652533 3.711159 4.773792 2.894908 3.606702 13 H 4.057328 4.414926 5.548283 3.652447 4.399959 14 C 4.625603 4.268926 5.247933 3.072999 3.336740 15 H 4.903732 4.561989 5.614451 3.189751 3.279381 16 H 5.605351 5.311077 6.248025 4.179572 4.414688 17 C 4.664364 3.884164 4.597119 2.755166 2.706647 18 H 5.024130 4.080920 4.745552 2.788535 2.314288 19 H 5.620683 4.826702 5.404428 3.826192 3.726650 20 C 3.693723 2.801058 3.321375 2.178859 2.414306 21 H 4.094065 2.930585 3.061528 2.566829 2.489824 22 C 3.238571 2.812189 3.360305 2.692227 3.365994 23 H 3.358170 2.979248 3.168296 3.349711 4.028908 6 7 8 9 10 6 C 0.000000 7 H 1.092973 0.000000 8 C 1.490486 2.250455 0.000000 9 O 2.504736 2.928905 1.220577 0.000000 10 C 2.705140 3.398796 2.866986 3.464625 0.000000 11 H 3.381638 4.079067 3.064503 3.321113 1.100665 12 C 2.144159 2.412255 2.794455 3.355180 1.394425 13 H 2.547904 2.507589 2.924488 3.091590 2.164547 14 C 2.702257 2.664474 3.863431 4.603211 2.500119 15 H 2.652024 2.185354 3.978533 4.673786 3.383167 16 H 3.765871 3.645657 4.809096 5.408551 3.011685 17 C 3.120420 3.392951 4.328214 5.320274 2.884678 18 H 3.327717 3.424283 4.701520 5.758593 3.845850 19 H 4.208179 4.458434 5.339915 6.283145 3.434401 20 C 2.933797 3.645789 3.775676 4.857125 2.393121 21 H 3.674492 4.416925 4.463849 5.614202 3.393366 22 C 3.045430 3.910617 3.375081 4.264771 1.397114 23 H 3.850646 4.819805 3.864747 4.687691 2.172574 11 12 13 14 15 11 H 0.000000 12 C 2.173106 0.000000 13 H 2.502965 1.102709 0.000000 14 C 3.477560 1.490100 2.209847 0.000000 15 H 4.305267 2.146671 2.504792 1.122925 0.000000 16 H 3.845455 2.123633 2.579126 1.125668 1.802394 17 C 3.978780 2.521770 3.515292 1.523485 2.179261 18 H 4.945461 3.315007 4.205369 2.179401 2.291451 19 H 4.454952 3.236942 4.191373 2.170831 2.925659 20 C 3.396096 2.714100 3.808060 2.518937 3.266299 21 H 4.309054 3.801960 4.886850 3.507631 4.135956 22 C 2.171852 2.395215 3.393426 2.899948 3.817362 23 H 2.510411 3.394662 4.302738 3.998099 4.912028 16 17 18 19 20 16 H 0.000000 17 C 2.169675 0.000000 18 H 2.877454 1.122269 0.000000 19 H 2.260505 1.126365 1.801619 0.000000 20 C 3.282194 1.489218 2.151618 2.118393 0.000000 21 H 4.243802 2.213219 2.483034 2.621533 1.102091 22 C 3.519574 2.495660 3.395802 2.968046 1.391869 23 H 4.562412 3.476484 4.311172 3.815276 2.171196 21 22 23 21 H 0.000000 22 C 2.165848 0.000000 23 H 2.507273 1.100595 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 8 0 -2.124934 -0.049374 0.226446 2 6 0 -1.409267 -1.161301 -0.261739 3 8 0 -1.849008 -2.259059 0.041784 4 6 0 -0.254329 -0.678779 -1.065484 5 1 0 0.182050 -1.298991 -1.851416 6 6 0 -0.285700 0.728585 -1.032222 7 1 0 0.110051 1.398952 -1.799412 8 6 0 -1.485189 1.116974 -0.237283 9 8 0 -2.007108 2.176988 0.068953 10 6 0 0.789047 0.667273 1.449499 11 1 0 0.274083 1.188384 2.270913 12 6 0 1.238902 1.369928 0.332214 13 1 0 1.065639 2.456774 0.263563 14 6 0 2.359411 0.830971 -0.488994 15 1 0 2.271964 1.209251 -1.542663 16 1 0 3.319382 1.249729 -0.076409 17 6 0 2.439603 -0.690401 -0.487961 18 1 0 2.464549 -1.074093 -1.542307 19 1 0 3.408382 -1.008021 -0.009125 20 6 0 1.335057 -1.341739 0.269343 21 1 0 1.207022 -2.425862 0.118055 22 6 0 0.813956 -0.728917 1.405212 23 1 0 0.296316 -1.320127 2.175816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585202 0.8715745 0.6587094 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 469.6773023577 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000910 -0.002749 -0.001863 Ang= 0.39 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) = -0.511544307831E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 8 -0.000205490 -0.000185536 -0.000072462 2 6 -0.001642077 -0.000135886 -0.000725524 3 8 -0.000089357 -0.000100026 0.000091784 4 6 0.001190072 0.000641078 0.000862819 5 1 0.000287050 0.000001247 0.000135549 6 6 -0.001651107 0.000386806 -0.001466690 7 1 0.000314020 -0.000099332 0.000008667 8 6 -0.000336433 0.000195401 -0.000022719 9 8 0.000263108 0.000094693 0.000139237 10 6 -0.000340034 -0.000844322 -0.000426763 11 1 -0.000291738 -0.000059910 -0.000091866 12 6 0.001654591 0.000334896 -0.000245994 13 1 -0.000034335 -0.000085904 0.000049895 14 6 -0.000088241 0.000012042 0.000998424 15 1 0.000499592 0.000002057 0.000766067 16 1 0.000049782 0.000022934 -0.000057327 17 6 -0.000124023 -0.000389608 -0.000347276 18 1 -0.000150902 -0.000079672 -0.000308579 19 1 -0.000098207 -0.000046837 0.000050898 20 6 -0.001720904 -0.000382663 -0.000403022 21 1 0.000355746 0.000262256 0.000230879 22 6 0.001904313 0.000336344 0.000884167 23 1 0.000254575 0.000119941 -0.000050164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904313 RMS 0.000611867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404199 RMS 0.000307949 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 --- -0.05295 0.00342 0.00666 0.01047 0.01226 Eigenvalues --- 0.01329 0.01392 0.01759 0.01927 0.02179 Eigenvalues --- 0.02287 0.02550 0.02624 0.03111 0.03565 Eigenvalues --- 0.03757 0.03855 0.03968 0.04056 0.04245 Eigenvalues --- 0.05006 0.05088 0.05504 0.05715 0.06194 Eigenvalues --- 0.07195 0.07711 0.08531 0.10499 0.10850 Eigenvalues --- 0.11160 0.11222 0.11281 0.13324 0.14213 Eigenvalues --- 0.15407 0.15718 0.17781 0.22575 0.26945 Eigenvalues --- 0.28854 0.30065 0.31740 0.32103 0.32283 Eigenvalues --- 0.33246 0.34380 0.34603 0.34865 0.35724 Eigenvalues --- 0.36081 0.36634 0.38512 0.38786 0.40227 Eigenvalues --- 0.41555 0.44052 0.50871 0.54998 0.58060 Eigenvalues --- 0.69285 1.17663 1.187611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D80 D89 D11 1 0.53993 0.37312 0.18395 -0.18002 -0.16752 D52 D86 D8 D15 D90 1 0.15859 0.15537 -0.15200 0.15112 -0.14818 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00026 0.01340 -0.00021 -0.05295 2 R2 0.00000 0.00940 0.00105 0.00342 3 R3 0.00095 0.00108 0.00010 0.00666 4 R4 0.00377 -0.03235 -0.00004 0.01047 5 R5 0.01033 -0.02190 -0.00040 0.01226 6 R6 0.05634 -0.12547 -0.00010 0.01329 7 R7 -0.19372 0.53993 -0.00038 0.01392 8 R8 0.00914 -0.00721 -0.00088 0.01759 9 R9 0.00319 0.00599 0.00011 0.01927 10 R10 -0.21858 0.37312 -0.00044 0.02179 11 R11 0.33575 0.02013 -0.00041 0.02287 12 R12 0.00096 -0.00179 -0.00009 0.02550 13 R13 -0.00205 0.00110 0.00033 0.02624 14 R14 0.05249 -0.09509 -0.00020 0.03111 15 R15 -0.03324 0.09221 -0.00004 0.03565 16 R16 0.00597 0.00093 0.00004 0.03757 17 R17 0.01485 -0.00982 -0.00019 0.03855 18 R18 -0.00437 -0.00438 0.00019 0.03968 19 R19 -0.00147 0.00143 -0.00020 0.04056 20 R20 0.00529 0.01304 -0.00045 0.04245 21 R21 -0.00135 -0.00193 0.00031 0.05006 22 R22 -0.00226 0.00582 -0.00045 0.05088 23 R23 0.02015 -0.03546 -0.00051 0.05504 24 R24 0.00599 -0.00862 -0.00013 0.05715 25 R25 0.05268 -0.13262 -0.00038 0.06194 26 R26 -0.00206 0.00452 -0.00021 0.07195 27 A1 0.00809 -0.01132 0.00015 0.07711 28 A2 -0.00172 0.00368 0.00015 0.08531 29 A3 0.00477 -0.01932 -0.00073 0.10499 30 A4 -0.00307 0.01550 0.00047 0.10850 31 A5 -0.02329 0.01051 -0.00018 0.11160 32 A6 -0.00926 0.03773 0.00020 0.11222 33 A7 0.07573 -0.08644 0.00037 0.11281 34 A8 -0.05054 0.03286 0.00005 0.13324 35 A9 0.09501 -0.06451 -0.00018 0.14213 36 A10 0.00531 -0.02666 0.00001 0.15407 37 A11 -0.05555 0.01482 -0.00052 0.15718 38 A12 -0.00762 0.01149 -0.00007 0.17781 39 A13 -0.00752 0.01581 -0.00053 0.22575 40 A14 -0.02783 0.03549 0.00018 0.26945 41 A15 0.11448 -0.06833 -0.00050 0.28854 42 A16 0.06710 -0.06654 -0.00048 0.30065 43 A17 -0.07113 0.05126 0.00052 0.31740 44 A18 0.00418 -0.01897 0.00006 0.32103 45 A19 -0.00144 0.00623 -0.00007 0.32283 46 A20 -0.00279 0.01266 0.00017 0.33246 47 A21 -0.00604 0.01964 0.00002 0.34380 48 A22 0.02626 -0.03253 -0.00052 0.34603 49 A23 -0.01960 0.01822 -0.00036 0.34865 50 A24 0.09454 -0.08326 0.00020 0.35724 51 A25 -0.01272 -0.00385 -0.00060 0.36081 52 A26 0.08066 -0.03885 -0.00025 0.36634 53 A27 -0.01239 0.01773 -0.00008 0.38512 54 A28 -0.05392 0.02710 0.00031 0.38786 55 A29 0.00116 0.00574 0.00053 0.40227 56 A30 -0.00091 -0.01327 0.00093 0.41555 57 A31 0.00200 -0.00525 -0.00131 0.44052 58 A32 -0.01723 0.02158 -0.00056 0.50871 59 A33 0.00144 -0.00025 0.00010 0.54998 60 A34 0.01229 0.02274 -0.00133 0.58060 61 A35 0.00333 -0.02770 0.00196 0.69285 62 A36 -0.06702 0.04807 -0.00013 1.17663 63 A37 0.00768 0.00794 0.00010 1.18761 64 A38 0.00201 -0.01846 0.000001000.00000 65 A39 -0.01753 0.02374 0.000001000.00000 66 A40 0.00253 0.00017 0.000001000.00000 67 A41 0.00091 0.01306 0.000001000.00000 68 A42 0.00555 -0.02923 0.000001000.00000 69 A43 0.04404 -0.06456 0.000001000.00000 70 A44 0.01749 -0.01915 0.000001000.00000 71 A45 0.08937 -0.10930 0.000001000.00000 72 A46 0.00135 0.00346 0.000001000.00000 73 A47 -0.04296 0.04904 0.000001000.00000 74 A48 -0.01377 0.01824 0.000001000.00000 75 A49 -0.01979 0.03560 0.000001000.00000 76 A50 0.02636 -0.04493 0.000001000.00000 77 A51 -0.00607 0.01449 0.000001000.00000 78 D1 -0.00186 -0.02640 0.000001000.00000 79 D2 -0.00507 -0.04336 0.000001000.00000 80 D3 0.00578 0.02363 0.000001000.00000 81 D4 0.00126 0.01781 0.000001000.00000 82 D5 0.18853 -0.13040 0.000001000.00000 83 D6 0.00199 0.04842 0.000001000.00000 84 D7 0.03438 -0.00349 0.000001000.00000 85 D8 0.18448 -0.15200 0.000001000.00000 86 D9 -0.00206 0.02682 0.000001000.00000 87 D10 0.03033 -0.02509 0.000001000.00000 88 D11 0.18966 -0.16752 0.000001000.00000 89 D12 0.00172 -0.03323 0.000001000.00000 90 D13 0.07087 -0.09685 0.000001000.00000 91 D14 -0.00038 0.01683 0.000001000.00000 92 D15 -0.18832 0.15112 0.000001000.00000 93 D16 -0.11917 0.08750 0.000001000.00000 94 D17 0.10621 -0.07518 0.000001000.00000 95 D18 -0.08172 0.05911 0.000001000.00000 96 D19 -0.01257 -0.00451 0.000001000.00000 97 D20 -0.01090 0.00111 0.000001000.00000 98 D21 -0.02420 0.01388 0.000001000.00000 99 D22 -0.03224 0.02185 0.000001000.00000 100 D23 -0.00555 0.00481 0.000001000.00000 101 D24 -0.01885 0.01757 0.000001000.00000 102 D25 -0.02689 0.02554 0.000001000.00000 103 D26 0.01051 0.00057 0.000001000.00000 104 D27 -0.00279 0.01333 0.000001000.00000 105 D28 -0.01082 0.02130 0.000001000.00000 106 D29 -0.15002 0.00632 0.000001000.00000 107 D30 0.05727 -0.13715 0.000001000.00000 108 D31 -0.00482 0.00710 0.000001000.00000 109 D32 0.00086 0.01459 0.000001000.00000 110 D33 -0.19008 0.12563 0.000001000.00000 111 D34 -0.18440 0.13311 0.000001000.00000 112 D35 -0.02048 0.01246 0.000001000.00000 113 D36 -0.01481 0.01994 0.000001000.00000 114 D37 0.02621 -0.00891 0.000001000.00000 115 D38 0.01846 -0.00552 0.000001000.00000 116 D39 0.00301 -0.00292 0.000001000.00000 117 D40 0.04197 -0.00143 0.000001000.00000 118 D41 0.03423 0.00197 0.000001000.00000 119 D42 0.01878 0.00457 0.000001000.00000 120 D43 0.04224 -0.01813 0.000001000.00000 121 D44 0.03449 -0.01473 0.000001000.00000 122 D45 0.01904 -0.01213 0.000001000.00000 123 D46 0.16547 -0.00916 0.000001000.00000 124 D47 -0.03835 0.03743 0.000001000.00000 125 D48 0.00186 -0.01392 0.000001000.00000 126 D49 -0.17874 0.12780 0.000001000.00000 127 D50 -0.03173 0.06821 0.000001000.00000 128 D51 0.00848 0.01686 0.000001000.00000 129 D52 -0.17212 0.15859 0.000001000.00000 130 D53 -0.01884 0.04785 0.000001000.00000 131 D54 -0.02170 0.01043 0.000001000.00000 132 D55 -0.02207 0.01174 0.000001000.00000 133 D56 -0.02493 -0.02569 0.000001000.00000 134 D57 0.06691 0.00927 0.000001000.00000 135 D58 0.06923 -0.00089 0.000001000.00000 136 D59 0.06391 -0.02584 0.000001000.00000 137 D60 0.21627 -0.10667 0.000001000.00000 138 D61 0.21860 -0.11683 0.000001000.00000 139 D62 0.21328 -0.14178 0.000001000.00000 140 D63 0.03946 0.03263 0.000001000.00000 141 D64 0.04178 0.02247 0.000001000.00000 142 D65 0.03646 -0.00248 0.000001000.00000 143 D66 -0.03640 -0.06397 0.000001000.00000 144 D67 -0.03908 -0.05091 0.000001000.00000 145 D68 -0.05038 -0.02990 0.000001000.00000 146 D69 -0.07828 0.01513 0.000001000.00000 147 D70 -0.06970 0.00915 0.000001000.00000 148 D71 -0.07257 -0.02542 0.000001000.00000 149 D72 -0.07401 -0.00041 0.000001000.00000 150 D73 -0.06543 -0.00639 0.000001000.00000 151 D74 -0.06831 -0.04096 0.000001000.00000 152 D75 -0.08464 0.00300 0.000001000.00000 153 D76 -0.07605 -0.00298 0.000001000.00000 154 D77 -0.07893 -0.03755 0.000001000.00000 155 D78 0.01369 0.02664 0.000001000.00000 156 D79 0.05706 -0.02851 0.000001000.00000 157 D80 -0.10912 0.18395 0.000001000.00000 158 D81 0.01574 -0.01120 0.000001000.00000 159 D82 0.05911 -0.06635 0.000001000.00000 160 D83 -0.10707 0.14611 0.000001000.00000 161 D84 0.00917 -0.00194 0.000001000.00000 162 D85 0.05254 -0.05709 0.000001000.00000 163 D86 -0.11364 0.15537 0.000001000.00000 164 D87 0.06841 -0.04812 0.000001000.00000 165 D88 0.07440 -0.01628 0.000001000.00000 166 D89 0.16547 -0.18002 0.000001000.00000 167 D90 0.17145 -0.14818 0.000001000.00000 168 D91 -0.00387 0.03736 0.000001000.00000 169 D92 0.00211 0.06920 0.000001000.00000 RFO step: Lambda0=7.942079467D-07 Lambda=-4.29228160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02102761 RMS(Int)= 0.00024911 Iteration 2 RMS(Cart)= 0.00029548 RMS(Int)= 0.00006847 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66370 -0.00002 0.00000 -0.00154 -0.00150 2.66220 R2 2.66222 -0.00008 0.00000 -0.00027 -0.00024 2.66198 R3 2.30715 -0.00006 0.00000 -0.00067 -0.00067 2.30647 R4 2.81101 0.00071 0.00000 0.00440 0.00440 2.81541 R5 2.06385 -0.00001 0.00000 0.00162 0.00162 2.06547 R6 2.66093 0.00036 0.00000 -0.00394 -0.00404 2.65690 R7 4.11745 0.00036 0.00000 -0.00231 -0.00238 4.11507 R8 2.06542 0.00031 0.00000 0.00025 0.00015 2.06557 R9 2.81661 0.00001 0.00000 0.00019 0.00017 2.81678 R10 4.05187 0.00140 0.00000 0.03218 0.03219 4.08406 R11 4.12972 0.00027 0.00000 0.11827 0.11835 4.24807 R12 2.30656 -0.00010 0.00000 -0.00006 -0.00006 2.30649 R13 2.07996 -0.00004 0.00000 0.00000 0.00000 2.07995 R14 2.63508 -0.00045 0.00000 -0.00685 -0.00685 2.62823 R15 2.64016 0.00039 0.00000 0.00461 0.00460 2.64476 R16 2.08382 0.00004 0.00000 -0.00018 -0.00018 2.08364 R17 2.81588 0.00076 0.00000 0.00122 0.00116 2.81704 R18 2.12202 -0.00024 0.00000 -0.00175 -0.00166 2.12037 R19 2.12720 0.00002 0.00000 0.00104 0.00104 2.12824 R20 2.87897 -0.00048 0.00000 -0.00022 -0.00015 2.87882 R21 2.12078 -0.00006 0.00000 0.00077 0.00077 2.12155 R22 2.12852 -0.00006 0.00000 -0.00112 -0.00112 2.12740 R23 2.81421 0.00007 0.00000 0.00247 0.00251 2.81672 R24 2.08265 0.00009 0.00000 0.00103 0.00103 2.08368 R25 2.63025 0.00058 0.00000 -0.00102 -0.00104 2.62921 R26 2.07982 0.00012 0.00000 -0.00024 -0.00024 2.07959 A1 1.88444 -0.00003 0.00000 -0.00038 -0.00041 1.88403 A2 2.02674 0.00009 0.00000 0.00176 0.00175 2.02850 A3 1.90229 0.00003 0.00000 -0.00012 -0.00017 1.90212 A4 2.35413 -0.00012 0.00000 -0.00156 -0.00156 2.35257 A5 2.11163 -0.00014 0.00000 -0.00140 -0.00137 2.11026 A6 1.86936 -0.00021 0.00000 -0.00052 -0.00052 1.86884 A7 1.70787 0.00106 0.00000 0.00978 0.00985 1.71772 A8 2.20618 0.00013 0.00000 0.00039 0.00037 2.20654 A9 1.54740 -0.00029 0.00000 -0.00659 -0.00656 1.54084 A10 1.88167 -0.00019 0.00000 0.00136 0.00124 1.88291 A11 2.19984 0.00004 0.00000 0.01106 0.01092 2.21076 A12 1.86604 -0.00004 0.00000 0.00093 0.00093 1.86696 A13 1.87354 0.00005 0.00000 -0.00212 -0.00216 1.87139 A14 2.10127 0.00000 0.00000 -0.01150 -0.01134 2.08992 A15 1.57655 -0.00048 0.00000 -0.01219 -0.01211 1.56444 A16 1.72631 0.00054 0.00000 0.01430 0.01434 1.74065 A17 1.79517 0.00044 0.00000 -0.00168 -0.00192 1.79325 A18 1.90210 0.00026 0.00000 0.00070 0.00061 1.90271 A19 2.02889 -0.00003 0.00000 -0.00028 -0.00024 2.02865 A20 2.35213 -0.00023 0.00000 -0.00037 -0.00033 2.35180 A21 2.10636 0.00000 0.00000 0.00230 0.00233 2.10870 A22 2.10033 -0.00004 0.00000 -0.00176 -0.00173 2.09861 A23 2.06283 0.00006 0.00000 -0.00013 -0.00020 2.06263 A24 1.70093 0.00023 0.00000 -0.00555 -0.00551 1.69541 A25 1.71476 0.00007 0.00000 -0.00063 -0.00053 1.71423 A26 1.64667 -0.00028 0.00000 0.00752 0.00739 1.65406 A27 2.08961 -0.00003 0.00000 0.00448 0.00447 2.09408 A28 2.09660 0.00009 0.00000 -0.00210 -0.00209 2.09451 A29 2.02676 -0.00008 0.00000 -0.00289 -0.00287 2.02389 A30 1.91422 0.00029 0.00000 0.01145 0.01141 1.92563 A31 1.88045 0.00000 0.00000 -0.01108 -0.01097 1.86948 A32 1.98275 -0.00030 0.00000 0.00090 0.00066 1.98341 A33 1.85982 -0.00018 0.00000 0.00246 0.00242 1.86223 A34 1.91892 -0.00006 0.00000 -0.00341 -0.00321 1.91572 A35 1.90324 0.00025 0.00000 -0.00044 -0.00045 1.90280 A36 1.78905 -0.00011 0.00000 -0.03426 -0.03412 1.75492 A37 1.91979 -0.00008 0.00000 -0.00057 -0.00049 1.91929 A38 1.90409 -0.00023 0.00000 0.00031 0.00036 1.90445 A39 1.98020 0.00049 0.00000 0.00019 -0.00006 1.98015 A40 1.85861 0.00014 0.00000 -0.00048 -0.00051 1.85811 A41 1.92272 -0.00016 0.00000 -0.00538 -0.00531 1.91740 A42 1.87383 -0.00018 0.00000 0.00610 0.00618 1.88001 A43 1.66737 -0.00021 0.00000 -0.01355 -0.01368 1.65369 A44 1.70164 -0.00005 0.00000 0.00501 0.00502 1.70666 A45 1.66381 0.00067 0.00000 0.01326 0.01332 1.67713 A46 2.03376 0.00001 0.00000 -0.00163 -0.00155 2.03221 A47 2.09452 -0.00042 0.00000 0.00238 0.00236 2.09688 A48 2.09629 0.00024 0.00000 -0.00259 -0.00266 2.09363 A49 2.06297 -0.00010 0.00000 0.00056 0.00047 2.06344 A50 2.10161 -0.00007 0.00000 -0.00163 -0.00159 2.10002 A51 2.10711 0.00012 0.00000 0.00025 0.00028 2.10739 D1 -3.12742 0.00003 0.00000 -0.01772 -0.01776 3.13801 D2 0.00750 0.00015 0.00000 -0.00805 -0.00805 -0.00055 D3 -0.02436 0.00014 0.00000 0.01615 0.01614 -0.00822 D4 3.10672 -0.00010 0.00000 0.02007 0.02005 3.12676 D5 -2.69902 0.00002 0.00000 -0.00048 -0.00049 -2.69951 D6 0.01304 -0.00041 0.00000 -0.00352 -0.00351 0.00953 D7 1.95805 -0.00026 0.00000 0.00157 0.00150 1.95955 D8 0.43413 0.00018 0.00000 0.01179 0.01180 0.44593 D9 -3.13699 -0.00025 0.00000 0.00875 0.00878 -3.12822 D10 -1.19199 -0.00010 0.00000 0.01384 0.01379 -1.17820 D11 -2.66385 0.00050 0.00000 0.01604 0.01595 -2.64789 D12 -0.02699 0.00048 0.00000 0.01296 0.01294 -0.01406 D13 1.81160 0.00109 0.00000 0.02853 0.02854 1.84014 D14 0.01816 -0.00006 0.00000 0.01219 0.01214 0.03031 D15 2.65502 -0.00007 0.00000 0.00911 0.00913 2.66415 D16 -1.78958 0.00053 0.00000 0.02468 0.02473 -1.76485 D17 1.79684 -0.00053 0.00000 0.00472 0.00459 1.80143 D18 -1.84949 -0.00055 0.00000 0.00164 0.00157 -1.84792 D19 -0.01090 0.00005 0.00000 0.01721 0.01718 0.00627 D20 -3.02520 -0.00016 0.00000 -0.02504 -0.02495 -3.05015 D21 1.20321 -0.00012 0.00000 -0.02156 -0.02152 1.18170 D22 -0.91495 -0.00050 0.00000 -0.02264 -0.02268 -0.93763 D23 1.14427 -0.00003 0.00000 -0.02320 -0.02312 1.12115 D24 -0.91050 0.00001 0.00000 -0.01972 -0.01969 -0.93019 D25 -3.02866 -0.00037 0.00000 -0.02081 -0.02085 -3.04952 D26 -1.09020 -0.00001 0.00000 -0.02136 -0.02124 -1.11144 D27 3.13821 0.00002 0.00000 -0.01788 -0.01780 3.12041 D28 1.02005 -0.00036 0.00000 -0.01896 -0.01897 1.00108 D29 -1.26552 0.00049 0.00000 0.01059 0.01059 -1.25493 D30 2.44220 0.00052 0.00000 0.00967 0.00970 2.45190 D31 0.03259 -0.00040 0.00000 -0.01835 -0.01835 0.01425 D32 -3.09572 -0.00010 0.00000 -0.02330 -0.02329 -3.11901 D33 2.70370 -0.00040 0.00000 -0.01366 -0.01371 2.68999 D34 -0.42461 -0.00010 0.00000 -0.01862 -0.01865 -0.44326 D35 -1.90982 -0.00064 0.00000 -0.02186 -0.02189 -1.93170 D36 1.24506 -0.00034 0.00000 -0.02682 -0.02683 1.21823 D37 -0.99391 -0.00006 0.00000 -0.01575 -0.01575 -1.00966 D38 -3.11657 -0.00010 0.00000 -0.01887 -0.01889 -3.13546 D39 1.12093 0.00002 0.00000 -0.01733 -0.01737 1.10356 D40 3.05201 0.00009 0.00000 -0.02224 -0.02216 3.02985 D41 0.92935 0.00004 0.00000 -0.02535 -0.02530 0.90405 D42 -1.11633 0.00017 0.00000 -0.02381 -0.02378 -1.14011 D43 0.94251 0.00012 0.00000 -0.00971 -0.00969 0.93282 D44 -1.18015 0.00008 0.00000 -0.01282 -0.01283 -1.19299 D45 3.05735 0.00020 0.00000 -0.01128 -0.01131 3.04604 D46 -0.37624 -0.00031 0.00000 -0.00243 -0.00261 -0.37884 D47 -1.82886 -0.00015 0.00000 0.00392 0.00384 -1.82502 D48 -0.01432 0.00007 0.00000 0.00098 0.00100 -0.01331 D49 2.71845 0.00001 0.00000 -0.00108 -0.00103 2.71742 D50 1.13651 0.00001 0.00000 0.00633 0.00626 1.14278 D51 2.95106 0.00023 0.00000 0.00339 0.00343 2.95449 D52 -0.59936 0.00018 0.00000 0.00132 0.00140 -0.59796 D53 3.00920 -0.00046 0.00000 -0.01334 -0.01334 2.99586 D54 0.02880 -0.00016 0.00000 -0.00768 -0.00769 0.02111 D55 0.04320 -0.00063 0.00000 -0.01616 -0.01618 0.02702 D56 -2.93721 -0.00033 0.00000 -0.01050 -0.01052 -2.94773 D57 0.90866 0.00007 0.00000 0.03531 0.03546 0.94412 D58 2.92640 0.00001 0.00000 0.03816 0.03821 2.96461 D59 -1.24645 0.00014 0.00000 0.03041 0.03043 -1.21601 D60 2.67528 0.00019 0.00000 0.03297 0.03307 2.70835 D61 -1.59016 0.00013 0.00000 0.03582 0.03581 -1.55435 D62 0.52017 0.00026 0.00000 0.02807 0.02804 0.54821 D63 -0.86098 0.00015 0.00000 0.03265 0.03277 -0.82821 D64 1.15676 0.00009 0.00000 0.03549 0.03552 1.19228 D65 -3.01609 0.00022 0.00000 0.02774 0.02775 -2.98834 D66 -0.55050 -0.00007 0.00000 -0.01677 -0.01656 -0.56706 D67 -2.58131 -0.00012 0.00000 -0.01090 -0.01078 -2.59210 D68 1.64166 -0.00029 0.00000 -0.00997 -0.00992 1.63173 D69 2.22092 -0.00004 0.00000 -0.04591 -0.04595 2.17497 D70 -2.02958 -0.00005 0.00000 -0.04663 -0.04663 -2.07621 D71 0.05844 -0.00012 0.00000 -0.03856 -0.03857 0.01987 D72 0.06838 -0.00016 0.00000 -0.05895 -0.05892 0.00946 D73 2.10107 -0.00017 0.00000 -0.05967 -0.05960 2.04147 D74 -2.09410 -0.00024 0.00000 -0.05159 -0.05154 -2.14564 D75 -1.96478 -0.00005 0.00000 -0.05973 -0.05976 -2.02453 D76 0.06791 -0.00006 0.00000 -0.06045 -0.06044 0.00747 D77 2.15593 -0.00013 0.00000 -0.05237 -0.05238 2.10355 D78 1.14031 0.00047 0.00000 0.03494 0.03495 1.17526 D79 2.90721 0.00031 0.00000 0.03315 0.03315 2.94037 D80 -0.59493 -0.00011 0.00000 0.02711 0.02714 -0.56779 D81 -1.02057 0.00034 0.00000 0.03968 0.03969 -0.98088 D82 0.74633 0.00018 0.00000 0.03789 0.03790 0.78423 D83 -2.75582 -0.00024 0.00000 0.03185 0.03189 -2.72393 D84 -3.03768 0.00036 0.00000 0.03966 0.03965 -2.99803 D85 -1.27078 0.00019 0.00000 0.03787 0.03786 -1.23292 D86 1.51026 -0.00022 0.00000 0.03183 0.03184 1.54211 D87 -1.17101 0.00040 0.00000 0.00996 0.01000 -1.16101 D88 1.80887 0.00008 0.00000 0.00410 0.00413 1.81300 D89 0.56626 0.00048 0.00000 0.00253 0.00247 0.56873 D90 -2.73705 0.00016 0.00000 -0.00333 -0.00340 -2.74044 D91 -2.94884 0.00000 0.00000 -0.00348 -0.00348 -2.95232 D92 0.03103 -0.00032 0.00000 -0.00934 -0.00934 0.02169 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.081088 0.001800 NO RMS Displacement 0.021056 0.001200 NO Predicted change in Energy=-2.312558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.337594 1.029616 -2.928706 2 6 0 -2.635792 1.644075 -1.696568 3 8 0 -3.117808 2.763873 -1.755007 4 6 0 -2.261129 0.718993 -0.590448 5 1 0 -2.750808 0.782399 0.384666 6 6 0 -1.728463 -0.439200 -1.183410 7 1 0 -1.747564 -1.451383 -0.771232 8 6 0 -1.791070 -0.240455 -2.659348 9 8 0 -1.490629 -0.915570 -3.630780 10 6 0 0.637198 0.839452 -1.531229 11 1 0 1.079622 0.877477 -2.538341 12 6 0 0.412790 -0.377821 -0.897028 13 1 0 0.667324 -1.320825 -1.408604 14 6 0 0.340776 -0.441276 0.590592 15 1 0 -0.264957 -1.328657 0.914068 16 1 0 1.388913 -0.610656 0.966200 17 6 0 -0.217309 0.823966 1.229706 18 1 0 -1.095835 0.569255 1.880640 19 1 0 0.563243 1.269836 1.907425 20 6 0 -0.606897 1.867001 0.238735 21 1 0 -1.193750 2.716662 0.625363 22 6 0 0.097061 1.994624 -0.954549 23 1 0 0.092980 2.943817 -1.511375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408774 0.000000 3 O 2.234714 1.220533 0.000000 4 C 2.360039 1.489849 2.504322 0.000000 5 H 3.348178 2.255494 2.939239 1.093002 0.000000 6 C 2.361042 2.329509 3.537892 1.405970 2.235253 7 H 3.340386 3.350679 4.540238 2.237625 2.707837 8 C 1.408659 2.278585 3.406471 2.328485 3.351618 9 O 2.234728 3.406517 4.438979 3.536819 4.538167 10 C 3.292186 3.374495 4.225345 3.049570 3.892620 11 H 3.442803 3.885943 4.668031 3.870403 4.819253 12 C 3.697729 3.744486 4.803279 2.906344 3.605163 13 H 4.106679 4.447935 5.579603 3.661431 4.395792 14 C 4.660755 4.294152 5.266556 3.083989 3.331317 15 H 4.962276 4.612311 5.657872 3.231276 3.303979 16 H 5.634504 5.326574 6.253234 4.184964 4.406367 17 C 4.672289 3.883905 4.591801 2.738828 2.671036 18 H 4.988357 4.040189 4.703472 2.736167 2.241049 19 H 5.644530 4.833492 5.403303 3.810495 3.679581 20 C 3.705295 2.812741 3.329273 2.177602 2.407075 21 H 4.097061 2.936204 3.061109 2.570636 2.494742 22 C 3.279646 2.853412 3.401155 2.705709 3.372439 23 H 3.403040 3.028171 3.225042 3.367458 4.043987 6 7 8 9 10 6 C 0.000000 7 H 1.093055 0.000000 8 C 1.490574 2.243484 0.000000 9 O 2.504618 2.920638 1.220544 0.000000 10 C 2.711508 3.393023 2.887098 3.466391 0.000000 11 H 3.384497 4.066847 3.083065 3.318830 1.100664 12 C 2.161191 2.415676 2.825180 3.374252 1.390799 13 H 2.562766 2.500994 2.962307 3.123949 2.163964 14 C 2.725589 2.689990 3.891941 4.625903 2.496047 15 H 2.707840 2.247982 4.035159 4.725310 3.390288 16 H 3.790548 3.682795 4.836728 5.432951 2.984131 17 C 3.114852 3.394503 4.328332 5.317110 2.890187 18 H 3.287188 3.397081 4.663740 5.721567 3.836308 19 H 4.210224 4.463190 5.355295 6.298104 3.466272 20 C 2.932401 3.651415 3.773927 4.847354 2.395079 21 H 3.676553 4.430551 4.459894 5.603213 3.395170 22 C 3.050970 3.912955 3.386289 4.260540 1.399547 23 H 3.856167 4.822157 3.873896 4.679163 2.173688 11 12 13 14 15 11 H 0.000000 12 C 2.171254 0.000000 13 H 2.505759 1.102612 0.000000 14 C 3.474942 1.490713 2.208398 0.000000 15 H 4.312082 2.154879 2.502801 1.122049 0.000000 16 H 3.819948 2.116281 2.581613 1.126216 1.803754 17 C 3.985357 2.522760 3.513315 1.523405 2.176163 18 H 4.935080 3.299750 4.183331 2.179277 2.286195 19 H 4.492820 3.256128 4.209324 2.170586 2.902557 20 C 3.396418 2.714581 3.807834 2.519926 3.284087 21 H 4.308114 3.804533 4.888959 3.511203 4.160602 22 C 2.172980 2.394053 3.394639 2.894904 3.829750 23 H 2.509558 3.393078 4.304370 3.992307 4.925944 16 17 18 19 20 16 H 0.000000 17 C 2.169683 0.000000 18 H 2.898683 1.122676 0.000000 19 H 2.259178 1.125773 1.801130 0.000000 20 C 3.263624 1.490544 2.149199 2.123761 0.000000 21 H 4.225797 2.213812 2.489310 2.612281 1.102634 22 C 3.485060 2.498047 3.390130 2.988903 1.391321 23 H 4.522399 3.479018 4.307852 3.835564 2.170771 21 22 23 21 H 0.000000 22 C 2.164175 0.000000 23 H 2.504580 1.100471 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 8 0 -2.145843 -0.033930 0.215626 2 6 0 -1.434014 -1.154683 -0.255389 3 8 0 -1.878060 -2.247053 0.059655 4 6 0 -0.264726 -0.686728 -1.051274 5 1 0 0.175125 -1.318265 -1.827383 6 6 0 -0.288790 0.718917 -1.033011 7 1 0 0.104076 1.388525 -1.802459 8 6 0 -1.485426 1.123280 -0.241579 9 8 0 -1.989250 2.190522 0.069682 10 6 0 0.821653 0.695418 1.440578 11 1 0 0.318688 1.237382 2.255908 12 6 0 1.274395 1.368260 0.310698 13 1 0 1.119842 2.456072 0.218317 14 6 0 2.383805 0.795286 -0.503633 15 1 0 2.328403 1.173213 -1.558667 16 1 0 3.347895 1.184469 -0.070702 17 6 0 2.418390 -0.727727 -0.503199 18 1 0 2.390312 -1.112144 -1.557636 19 1 0 3.394987 -1.074206 -0.063226 20 6 0 1.318600 -1.345885 0.290567 21 1 0 1.175514 -2.432312 0.168077 22 6 0 0.828695 -0.704008 1.423598 23 1 0 0.314873 -1.271822 2.213922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571492 0.8641218 0.6546838 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 469.0378002540 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005304 -0.002257 0.005255 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) = -0.514012656913E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 8 -0.000120843 -0.000006485 -0.000205969 2 6 0.000341801 -0.000281588 0.000710689 3 8 -0.000711889 -0.000014216 0.000017924 4 6 -0.001124102 -0.000256397 -0.000633935 5 1 0.000284963 0.000127505 -0.000430147 6 6 -0.002673681 -0.000212028 -0.001589208 7 1 0.001039546 0.000511895 0.001133158 8 6 0.000558042 0.000276355 -0.000190029 9 8 -0.000128110 -0.000013030 0.000140133 10 6 -0.000809495 0.000844640 -0.000702870 11 1 -0.000313042 -0.000040000 -0.000112770 12 6 0.002385280 -0.001415199 0.001120750 13 1 -0.000343858 0.000018083 -0.000220117 14 6 0.000009978 0.000795196 0.000327775 15 1 0.000210301 -0.000296817 -0.000296775 16 1 -0.000170371 -0.000264711 0.000397446 17 6 -0.000902056 -0.000022218 -0.000927897 18 1 0.000203768 -0.000135911 0.000103346 19 1 -0.000006747 0.000265480 -0.000176372 20 6 0.001393716 0.000797951 0.000112725 21 1 0.000178688 -0.000247520 0.000112153 22 6 0.000479187 -0.000528990 0.001380135 23 1 0.000218924 0.000098004 -0.000070144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673681 RMS 0.000716421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585213 RMS 0.000265312 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05435 0.00382 0.00718 0.01046 0.01227 Eigenvalues --- 0.01332 0.01387 0.01742 0.01928 0.02175 Eigenvalues --- 0.02287 0.02551 0.02623 0.03110 0.03566 Eigenvalues --- 0.03761 0.03855 0.03967 0.04066 0.04243 Eigenvalues --- 0.05003 0.05085 0.05502 0.05714 0.06202 Eigenvalues --- 0.07195 0.07710 0.08531 0.10483 0.10834 Eigenvalues --- 0.11175 0.11209 0.11276 0.13322 0.14195 Eigenvalues --- 0.15428 0.15704 0.17778 0.22575 0.26932 Eigenvalues --- 0.28842 0.30054 0.31726 0.32102 0.32283 Eigenvalues --- 0.33246 0.34376 0.34602 0.34861 0.35720 Eigenvalues --- 0.36076 0.36631 0.38516 0.38774 0.40205 Eigenvalues --- 0.41545 0.44033 0.50860 0.54985 0.58048 Eigenvalues --- 0.69278 1.17662 1.187611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D80 D89 D86 1 0.54084 0.37740 0.19286 -0.17791 0.16603 D11 D83 D52 D15 D8 1 -0.16096 0.15678 0.15609 0.15392 -0.14850 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00027 0.01368 0.00166 -0.05435 2 R2 0.00000 0.00963 0.00026 0.00382 3 R3 0.00088 0.00100 -0.00023 0.00718 4 R4 0.00416 -0.03262 0.00005 0.01046 5 R5 0.01081 -0.02200 -0.00018 0.01227 6 R6 0.05842 -0.12624 -0.00018 0.01332 7 R7 -0.20787 0.54084 -0.00027 0.01387 8 R8 0.00893 -0.00683 -0.00051 0.01742 9 R9 0.00362 0.00640 0.00021 0.01928 10 R10 -0.22943 0.37740 -0.00011 0.02175 11 R11 0.32255 0.06095 -0.00003 0.02287 12 R12 0.00088 -0.00190 -0.00028 0.02551 13 R13 -0.00220 0.00100 0.00000 0.02623 14 R14 0.05362 -0.09454 -0.00001 0.03110 15 R15 -0.03387 0.09240 -0.00016 0.03566 16 R16 0.00624 0.00079 0.00031 0.03761 17 R17 0.01580 -0.01004 -0.00026 0.03855 18 R18 -0.00392 -0.00544 0.00002 0.03967 19 R19 -0.00167 0.00174 0.00032 0.04066 20 R20 0.00523 0.01332 -0.00043 0.04243 21 R21 -0.00142 -0.00167 0.00041 0.05003 22 R22 -0.00236 0.00555 -0.00034 0.05085 23 R23 0.02090 -0.03562 -0.00056 0.05502 24 R24 0.00624 -0.00866 -0.00003 0.05714 25 R25 0.05413 -0.13389 0.00048 0.06202 26 R26 -0.00220 0.00458 -0.00002 0.07195 27 A1 0.00846 -0.01146 0.00008 0.07710 28 A2 -0.00161 0.00418 0.00025 0.08531 29 A3 0.00489 -0.01952 -0.00042 0.10483 30 A4 -0.00327 0.01539 0.00041 0.10834 31 A5 -0.02386 0.01052 -0.00030 0.11175 32 A6 -0.00960 0.03828 0.00004 0.11209 33 A7 0.07637 -0.08225 -0.00001 0.11276 34 A8 -0.05175 0.03246 -0.00023 0.13322 35 A9 0.09649 -0.06690 0.00021 0.14195 36 A10 0.00620 -0.02698 0.00035 0.15428 37 A11 -0.05687 0.01538 0.00104 0.15704 38 A12 -0.00792 0.01154 -0.00083 0.17778 39 A13 -0.00658 0.01608 -0.00027 0.22575 40 A14 -0.02702 0.03326 0.00028 0.26932 41 A15 0.11471 -0.07102 -0.00033 0.28842 42 A16 0.06833 -0.06122 -0.00050 0.30054 43 A17 -0.07131 0.05160 0.00031 0.31726 44 A18 0.00422 -0.01914 -0.00001 0.32102 45 A19 -0.00128 0.00659 0.00006 0.32283 46 A20 -0.00298 0.01251 0.00015 0.33246 47 A21 -0.00611 0.01994 0.00013 0.34376 48 A22 0.02712 -0.03281 -0.00058 0.34602 49 A23 -0.01988 0.01824 -0.00038 0.34861 50 A24 0.09268 -0.08372 0.00006 0.35720 51 A25 -0.00769 -0.00400 -0.00004 0.36076 52 A26 0.08018 -0.03476 0.00015 0.36631 53 A27 -0.01299 0.01828 -0.00031 0.38516 54 A28 -0.05449 0.02523 0.00009 0.38774 55 A29 0.00111 0.00587 -0.00049 0.40205 56 A30 -0.00116 -0.01165 0.00028 0.41545 57 A31 0.00332 -0.00733 -0.00093 0.44033 58 A32 -0.01862 0.02165 0.00100 0.50860 59 A33 0.00104 -0.00003 -0.00004 0.54985 60 A34 0.01294 0.02291 -0.00080 0.58048 61 A35 0.00341 -0.02811 0.00068 0.69278 62 A36 -0.06534 0.03452 -0.00026 1.17662 63 A37 0.00750 0.00757 0.00022 1.18761 64 A38 0.00205 -0.01743 0.000001000.00000 65 A39 -0.01743 0.02299 0.000001000.00000 66 A40 0.00287 -0.00045 0.000001000.00000 67 A41 0.00048 0.01266 0.000001000.00000 68 A42 0.00573 -0.02782 0.000001000.00000 69 A43 0.04528 -0.06904 0.000001000.00000 70 A44 0.02086 -0.01812 0.000001000.00000 71 A45 0.08797 -0.10425 0.000001000.00000 72 A46 0.00106 0.00339 0.000001000.00000 73 A47 -0.04330 0.04885 0.000001000.00000 74 A48 -0.01517 0.01897 0.000001000.00000 75 A49 -0.01960 0.03560 0.000001000.00000 76 A50 0.02674 -0.04504 0.000001000.00000 77 A51 -0.00612 0.01451 0.000001000.00000 78 D1 -0.00128 -0.03135 0.000001000.00000 79 D2 -0.00516 -0.04618 0.000001000.00000 80 D3 0.00602 0.02844 0.000001000.00000 81 D4 0.00162 0.02313 0.000001000.00000 82 D5 0.19169 -0.12981 0.000001000.00000 83 D6 0.00203 0.04765 0.000001000.00000 84 D7 0.03580 -0.00285 0.000001000.00000 85 D8 0.18678 -0.14850 0.000001000.00000 86 D9 -0.00288 0.02896 0.000001000.00000 87 D10 0.03089 -0.02154 0.000001000.00000 88 D11 0.19286 -0.16096 0.000001000.00000 89 D12 0.00170 -0.02931 0.000001000.00000 90 D13 0.07254 -0.08679 0.000001000.00000 91 D14 -0.00045 0.02227 0.000001000.00000 92 D15 -0.19161 0.15392 0.000001000.00000 93 D16 -0.12077 0.09644 0.000001000.00000 94 D17 0.10835 -0.07337 0.000001000.00000 95 D18 -0.08281 0.05828 0.000001000.00000 96 D19 -0.01198 0.00080 0.000001000.00000 97 D20 -0.01080 -0.00720 0.000001000.00000 98 D21 -0.02427 0.00596 0.000001000.00000 99 D22 -0.03282 0.01369 0.000001000.00000 100 D23 -0.00569 -0.00306 0.000001000.00000 101 D24 -0.01916 0.01010 0.000001000.00000 102 D25 -0.02771 0.01783 0.000001000.00000 103 D26 0.01126 -0.00631 0.000001000.00000 104 D27 -0.00220 0.00685 0.000001000.00000 105 D28 -0.01075 0.01459 0.000001000.00000 106 D29 -0.15027 0.00872 0.000001000.00000 107 D30 0.05938 -0.13153 0.000001000.00000 108 D31 -0.00487 0.00160 0.000001000.00000 109 D32 0.00067 0.00838 0.000001000.00000 110 D33 -0.19112 0.11675 0.000001000.00000 111 D34 -0.18558 0.12354 0.000001000.00000 112 D35 -0.02231 0.00479 0.000001000.00000 113 D36 -0.01678 0.01158 0.000001000.00000 114 D37 0.02605 -0.01445 0.000001000.00000 115 D38 0.01840 -0.01174 0.000001000.00000 116 D39 0.00212 -0.00996 0.000001000.00000 117 D40 0.04381 -0.00701 0.000001000.00000 118 D41 0.03616 -0.00430 0.000001000.00000 119 D42 0.01988 -0.00252 0.000001000.00000 120 D43 0.04271 -0.02142 0.000001000.00000 121 D44 0.03506 -0.01871 0.000001000.00000 122 D45 0.01878 -0.01693 0.000001000.00000 123 D46 0.16291 -0.00805 0.000001000.00000 124 D47 -0.04256 0.03841 0.000001000.00000 125 D48 0.00272 -0.01370 0.000001000.00000 126 D49 -0.18089 0.12445 0.000001000.00000 127 D50 -0.03251 0.07004 0.000001000.00000 128 D51 0.01277 0.01794 0.000001000.00000 129 D52 -0.17083 0.15609 0.000001000.00000 130 D53 -0.01411 0.04236 0.000001000.00000 131 D54 -0.02031 0.00675 0.000001000.00000 132 D55 -0.02071 0.00551 0.000001000.00000 133 D56 -0.02691 -0.03010 0.000001000.00000 134 D57 0.06592 0.02257 0.000001000.00000 135 D58 0.06841 0.01237 0.000001000.00000 136 D59 0.06352 -0.01459 0.000001000.00000 137 D60 0.21221 -0.09154 0.000001000.00000 138 D61 0.21470 -0.10174 0.000001000.00000 139 D62 0.20981 -0.12870 0.000001000.00000 140 D63 0.03318 0.04386 0.000001000.00000 141 D64 0.03566 0.03366 0.000001000.00000 142 D65 0.03077 0.00670 0.000001000.00000 143 D66 -0.03104 -0.06959 0.000001000.00000 144 D67 -0.03495 -0.05490 0.000001000.00000 145 D68 -0.04645 -0.03365 0.000001000.00000 146 D69 -0.07435 -0.00298 0.000001000.00000 147 D70 -0.06544 -0.00929 0.000001000.00000 148 D71 -0.06809 -0.04189 0.000001000.00000 149 D72 -0.06922 -0.02116 0.000001000.00000 150 D73 -0.06031 -0.02748 0.000001000.00000 151 D74 -0.06296 -0.06007 0.000001000.00000 152 D75 -0.07973 -0.01794 0.000001000.00000 153 D76 -0.07082 -0.02425 0.000001000.00000 154 D77 -0.07347 -0.05685 0.000001000.00000 155 D78 0.01080 0.03813 0.000001000.00000 156 D79 0.05828 -0.01787 0.000001000.00000 157 D80 -0.11154 0.19286 0.000001000.00000 158 D81 0.01319 0.00205 0.000001000.00000 159 D82 0.06068 -0.05395 0.000001000.00000 160 D83 -0.10915 0.15678 0.000001000.00000 161 D84 0.00636 0.01131 0.000001000.00000 162 D85 0.05384 -0.04470 0.000001000.00000 163 D86 -0.11598 0.16603 0.000001000.00000 164 D87 0.06774 -0.04361 0.000001000.00000 165 D88 0.07723 -0.01375 0.000001000.00000 166 D89 0.16541 -0.17791 0.000001000.00000 167 D90 0.17490 -0.14805 0.000001000.00000 168 D91 -0.00729 0.03729 0.000001000.00000 169 D92 0.00220 0.06715 0.000001000.00000 RFO step: Lambda0=5.045648866D-05 Lambda=-1.09793794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00669330 RMS(Int)= 0.00004518 Iteration 2 RMS(Cart)= 0.00004954 RMS(Int)= 0.00002464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66220 0.00018 0.00000 0.00003 0.00002 2.66222 R2 2.66198 0.00009 0.00000 0.00037 0.00036 2.66234 R3 2.30647 0.00027 0.00000 -0.00009 -0.00009 2.30639 R4 2.81541 -0.00052 0.00000 -0.00024 -0.00024 2.81517 R5 2.06547 -0.00050 0.00000 0.00001 0.00001 2.06549 R6 2.65690 -0.00001 0.00000 0.00279 0.00278 2.65968 R7 4.11507 0.00159 0.00000 -0.02327 -0.02330 4.09177 R8 2.06557 0.00010 0.00000 -0.00038 -0.00038 2.06519 R9 2.81678 0.00010 0.00000 -0.00048 -0.00048 2.81630 R10 4.08406 0.00113 0.00000 -0.00168 -0.00167 4.08239 R11 4.24807 -0.00006 0.00000 0.00420 0.00422 4.25229 R12 2.30649 -0.00014 0.00000 -0.00013 -0.00013 2.30637 R13 2.07995 -0.00002 0.00000 -0.00013 -0.00013 2.07983 R14 2.62823 0.00064 0.00000 0.00506 0.00505 2.63328 R15 2.64476 -0.00011 0.00000 -0.00215 -0.00214 2.64262 R16 2.08364 0.00001 0.00000 -0.00040 -0.00040 2.08324 R17 2.81704 0.00004 0.00000 -0.00061 -0.00064 2.81640 R18 2.12037 -0.00009 0.00000 0.00144 0.00145 2.12182 R19 2.12824 0.00001 0.00000 -0.00008 -0.00008 2.12816 R20 2.87882 -0.00022 0.00000 -0.00079 -0.00079 2.87803 R21 2.12155 -0.00007 0.00000 -0.00019 -0.00019 2.12136 R22 2.12740 -0.00001 0.00000 0.00023 0.00023 2.12763 R23 2.81672 -0.00064 0.00000 0.00017 0.00017 2.81689 R24 2.08368 -0.00025 0.00000 -0.00017 -0.00017 2.08350 R25 2.62921 -0.00064 0.00000 0.00317 0.00319 2.63241 R26 2.07959 0.00012 0.00000 0.00015 0.00015 2.07974 A1 1.88403 -0.00011 0.00000 0.00016 0.00015 1.88418 A2 2.02850 0.00002 0.00000 0.00029 0.00028 2.02878 A3 1.90212 0.00005 0.00000 0.00055 0.00056 1.90268 A4 2.35257 -0.00008 0.00000 -0.00083 -0.00084 2.35173 A5 2.11026 -0.00025 0.00000 -0.00208 -0.00214 2.10812 A6 1.86884 0.00019 0.00000 -0.00076 -0.00077 1.86807 A7 1.71772 0.00046 0.00000 0.00834 0.00837 1.72609 A8 2.20654 -0.00001 0.00000 -0.00276 -0.00278 2.20377 A9 1.54084 0.00002 0.00000 0.00430 0.00430 1.54513 A10 1.88291 -0.00033 0.00000 -0.00048 -0.00049 1.88242 A11 2.21076 -0.00011 0.00000 -0.00790 -0.00792 2.20284 A12 1.86696 -0.00012 0.00000 0.00006 0.00005 1.86702 A13 1.87139 0.00017 0.00000 0.00144 0.00142 1.87280 A14 2.08992 0.00034 0.00000 0.01007 0.01008 2.10001 A15 1.56444 -0.00056 0.00000 -0.00676 -0.00680 1.55764 A16 1.74065 0.00027 0.00000 0.00273 0.00276 1.74341 A17 1.79325 0.00051 0.00000 0.01457 0.01454 1.80778 A18 1.90271 -0.00001 0.00000 0.00007 0.00008 1.90278 A19 2.02865 0.00007 0.00000 0.00006 0.00006 2.02871 A20 2.35180 -0.00006 0.00000 -0.00013 -0.00013 2.35167 A21 2.10870 0.00007 0.00000 -0.00081 -0.00080 2.10790 A22 2.09861 0.00005 0.00000 0.00112 0.00114 2.09974 A23 2.06263 -0.00009 0.00000 -0.00082 -0.00086 2.06177 A24 1.69541 -0.00017 0.00000 0.00104 0.00109 1.69650 A25 1.71423 -0.00013 0.00000 -0.00381 -0.00383 1.71041 A26 1.65406 0.00004 0.00000 0.00547 0.00544 1.65949 A27 2.09408 0.00011 0.00000 0.00020 0.00021 2.09429 A28 2.09451 -0.00018 0.00000 -0.00550 -0.00553 2.08898 A29 2.02389 0.00018 0.00000 0.00422 0.00425 2.02814 A30 1.92563 -0.00008 0.00000 -0.00450 -0.00453 1.92110 A31 1.86948 0.00021 0.00000 0.00372 0.00376 1.87324 A32 1.98341 -0.00019 0.00000 -0.00064 -0.00069 1.98272 A33 1.86223 -0.00018 0.00000 -0.00352 -0.00352 1.85872 A34 1.91572 0.00017 0.00000 0.00381 0.00386 1.91958 A35 1.90280 0.00008 0.00000 0.00096 0.00094 1.90374 A36 1.75492 0.00004 0.00000 -0.00810 -0.00819 1.74673 A37 1.91929 -0.00017 0.00000 -0.00058 -0.00056 1.91873 A38 1.90445 -0.00007 0.00000 -0.00012 -0.00013 1.90432 A39 1.98015 0.00044 0.00000 0.00068 0.00066 1.98081 A40 1.85811 0.00008 0.00000 0.00003 0.00003 1.85814 A41 1.91740 0.00005 0.00000 0.00202 0.00201 1.91942 A42 1.88001 -0.00035 0.00000 -0.00212 -0.00210 1.87791 A43 1.65369 -0.00010 0.00000 0.00324 0.00322 1.65691 A44 1.70666 -0.00005 0.00000 0.00296 0.00295 1.70961 A45 1.67713 0.00021 0.00000 0.00961 0.00966 1.68680 A46 2.03221 -0.00010 0.00000 -0.00102 -0.00105 2.03116 A47 2.09688 -0.00010 0.00000 -0.00485 -0.00490 2.09198 A48 2.09363 0.00017 0.00000 -0.00005 -0.00011 2.09352 A49 2.06344 0.00021 0.00000 -0.00034 -0.00035 2.06309 A50 2.10002 -0.00022 0.00000 0.00050 0.00051 2.10053 A51 2.10739 -0.00001 0.00000 -0.00083 -0.00083 2.10656 D1 3.13801 0.00014 0.00000 0.00474 0.00475 -3.14043 D2 -0.00055 0.00001 0.00000 0.00110 0.00110 0.00055 D3 -0.00822 0.00013 0.00000 0.00216 0.00216 -0.00606 D4 3.12676 -0.00011 0.00000 0.00274 0.00275 3.12952 D5 -2.69951 -0.00003 0.00000 0.00817 0.00817 -2.69134 D6 0.00953 -0.00016 0.00000 -0.00411 -0.00410 0.00543 D7 1.95955 -0.00029 0.00000 -0.00160 -0.00158 1.95797 D8 0.44593 -0.00019 0.00000 0.00356 0.00356 0.44948 D9 -3.12822 -0.00032 0.00000 -0.00872 -0.00872 -3.13693 D10 -1.17820 -0.00045 0.00000 -0.00620 -0.00619 -1.18440 D11 -2.64789 -0.00010 0.00000 -0.00279 -0.00278 -2.65067 D12 -0.01406 0.00023 0.00000 0.00524 0.00523 -0.00882 D13 1.84014 0.00056 0.00000 0.00892 0.00894 1.84907 D14 0.03031 -0.00031 0.00000 -0.01568 -0.01567 0.01463 D15 2.66415 0.00002 0.00000 -0.00765 -0.00766 2.65649 D16 -1.76485 0.00035 0.00000 -0.00397 -0.00395 -1.76880 D17 1.80143 -0.00056 0.00000 -0.01167 -0.01169 1.78974 D18 -1.84792 -0.00023 0.00000 -0.00364 -0.00367 -1.85159 D19 0.00627 0.00010 0.00000 0.00004 0.00003 0.00631 D20 -3.05015 -0.00025 0.00000 -0.00167 -0.00168 -3.05183 D21 1.18170 -0.00012 0.00000 -0.00175 -0.00174 1.17995 D22 -0.93763 -0.00034 0.00000 -0.00449 -0.00449 -0.94212 D23 1.12115 -0.00003 0.00000 -0.00067 -0.00070 1.12046 D24 -0.93019 0.00010 0.00000 -0.00076 -0.00076 -0.93095 D25 -3.04952 -0.00011 0.00000 -0.00350 -0.00351 -3.05303 D26 -1.11144 0.00004 0.00000 0.00073 0.00072 -1.11071 D27 3.12041 0.00017 0.00000 0.00064 0.00066 3.12107 D28 1.00108 -0.00004 0.00000 -0.00209 -0.00209 0.99899 D29 -1.25493 0.00018 0.00000 -0.00451 -0.00461 -1.25954 D30 2.45190 -0.00005 0.00000 -0.01003 -0.01011 2.44179 D31 0.01425 -0.00023 0.00000 -0.00475 -0.00475 0.00949 D32 -3.11901 0.00007 0.00000 -0.00549 -0.00550 -3.12450 D33 2.68999 -0.00007 0.00000 -0.00335 -0.00331 2.68668 D34 -0.44326 0.00023 0.00000 -0.00408 -0.00406 -0.44732 D35 -1.93170 -0.00049 0.00000 -0.00742 -0.00741 -1.93911 D36 1.21823 -0.00019 0.00000 -0.00815 -0.00815 1.21008 D37 -1.00966 0.00005 0.00000 0.00166 0.00167 -1.00799 D38 -3.13546 0.00001 0.00000 0.00210 0.00209 -3.13337 D39 1.10356 -0.00016 0.00000 -0.00271 -0.00272 1.10084 D40 3.02985 0.00035 0.00000 0.01245 0.01247 3.04232 D41 0.90405 0.00030 0.00000 0.01289 0.01289 0.91694 D42 -1.14011 0.00014 0.00000 0.00808 0.00808 -1.13203 D43 0.93282 0.00009 0.00000 0.00325 0.00327 0.93608 D44 -1.19299 0.00004 0.00000 0.00369 0.00369 -1.18930 D45 3.04604 -0.00013 0.00000 -0.00111 -0.00112 3.04492 D46 -0.37884 -0.00006 0.00000 0.02100 0.02104 -0.35781 D47 -1.82502 0.00013 0.00000 0.00118 0.00116 -1.82386 D48 -0.01331 -0.00011 0.00000 -0.00264 -0.00264 -0.01595 D49 2.71742 0.00023 0.00000 -0.00465 -0.00462 2.71280 D50 1.14278 0.00030 0.00000 -0.00205 -0.00207 1.14071 D51 2.95449 0.00007 0.00000 -0.00587 -0.00587 2.94862 D52 -0.59796 0.00040 0.00000 -0.00788 -0.00785 -0.60582 D53 2.99586 -0.00025 0.00000 -0.01202 -0.01202 2.98384 D54 0.02111 -0.00012 0.00000 -0.00748 -0.00747 0.01364 D55 0.02702 -0.00042 0.00000 -0.00861 -0.00861 0.01841 D56 -2.94773 -0.00030 0.00000 -0.00407 -0.00407 -2.95179 D57 0.94412 0.00012 0.00000 0.01594 0.01594 0.96006 D58 2.96461 -0.00002 0.00000 0.01150 0.01150 2.97612 D59 -1.21601 0.00010 0.00000 0.01488 0.01486 -1.20116 D60 2.70835 -0.00009 0.00000 0.01938 0.01937 2.72772 D61 -1.55435 -0.00024 0.00000 0.01494 0.01494 -1.53941 D62 0.54821 -0.00012 0.00000 0.01832 0.01829 0.56650 D63 -0.82821 0.00022 0.00000 0.01665 0.01665 -0.81156 D64 1.19228 0.00008 0.00000 0.01221 0.01222 1.20450 D65 -2.98834 0.00020 0.00000 0.01559 0.01557 -2.97278 D66 -0.56706 -0.00016 0.00000 -0.01484 -0.01473 -0.58180 D67 -2.59210 -0.00026 0.00000 -0.01496 -0.01490 -2.60700 D68 1.63173 -0.00034 0.00000 -0.01613 -0.01608 1.61566 D69 2.17497 0.00006 0.00000 -0.00950 -0.00951 2.16546 D70 -2.07621 0.00002 0.00000 -0.00986 -0.00987 -2.08607 D71 0.01987 -0.00019 0.00000 -0.01220 -0.01220 0.00768 D72 0.00946 0.00018 0.00000 -0.00606 -0.00604 0.00342 D73 2.04147 0.00014 0.00000 -0.00643 -0.00640 2.03507 D74 -2.14564 -0.00007 0.00000 -0.00876 -0.00873 -2.15436 D75 -2.02453 0.00026 0.00000 -0.00453 -0.00453 -2.02907 D76 0.00747 0.00021 0.00000 -0.00489 -0.00489 0.00258 D77 2.10355 0.00001 0.00000 -0.00723 -0.00722 2.09633 D78 1.17526 0.00024 0.00000 0.00946 0.00949 1.18475 D79 2.94037 0.00012 0.00000 0.01432 0.01432 2.95469 D80 -0.56779 0.00008 0.00000 -0.00285 -0.00282 -0.57061 D81 -0.98088 0.00011 0.00000 0.00819 0.00821 -0.97267 D82 0.78423 -0.00001 0.00000 0.01305 0.01304 0.79727 D83 -2.72393 -0.00005 0.00000 -0.00412 -0.00410 -2.72803 D84 -2.99803 0.00019 0.00000 0.00827 0.00829 -2.98974 D85 -1.23292 0.00007 0.00000 0.01313 0.01312 -1.21981 D86 1.54211 0.00003 0.00000 -0.00404 -0.00403 1.53808 D87 -1.16101 0.00017 0.00000 0.00540 0.00543 -1.15558 D88 1.81300 0.00002 0.00000 0.00097 0.00100 1.81401 D89 0.56873 0.00016 0.00000 0.01404 0.01401 0.58274 D90 -2.74044 0.00001 0.00000 0.00961 0.00959 -2.73086 D91 -2.95232 0.00005 0.00000 -0.00398 -0.00399 -2.95631 D92 0.02169 -0.00009 0.00000 -0.00841 -0.00841 0.01328 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.032205 0.001800 NO RMS Displacement 0.006705 0.001200 NO Predicted change in Energy=-3.010610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.345608 1.029461 -2.930052 2 6 0 -2.641815 1.645911 -1.698418 3 8 0 -3.132358 2.761902 -1.757720 4 6 0 -2.259509 0.725943 -0.590816 5 1 0 -2.752691 0.787120 0.382680 6 6 0 -1.728737 -0.434925 -1.183743 7 1 0 -1.746088 -1.442110 -0.759948 8 6 0 -1.794058 -0.238416 -2.659606 9 8 0 -1.491867 -0.913566 -3.630388 10 6 0 0.642732 0.837860 -1.529710 11 1 0 1.085169 0.874794 -2.536785 12 6 0 0.411762 -0.381877 -0.896734 13 1 0 0.658920 -1.325140 -1.410988 14 6 0 0.346971 -0.440853 0.591065 15 1 0 -0.247915 -1.336094 0.915675 16 1 0 1.396580 -0.601133 0.966433 17 6 0 -0.221927 0.820608 1.227114 18 1 0 -1.100991 0.559744 1.874705 19 1 0 0.553073 1.271912 1.907805 20 6 0 -0.611802 1.862466 0.234886 21 1 0 -1.193648 2.714903 0.622707 22 6 0 0.105270 1.992536 -0.952281 23 1 0 0.108837 2.944156 -1.505109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408784 0.000000 3 O 2.234881 1.220487 0.000000 4 C 2.360416 1.489724 2.503729 0.000000 5 H 3.346437 2.254059 2.936874 1.093008 0.000000 6 C 2.361049 2.329909 3.538264 1.407443 2.235074 7 H 3.343268 3.349466 4.537733 2.234427 2.699688 8 C 1.408851 2.278872 3.406810 2.329490 3.350553 9 O 2.234882 3.406730 4.439275 3.537833 4.537259 10 C 3.305729 3.386688 4.243258 3.052385 3.897270 11 H 3.456705 3.897164 4.685686 3.872444 4.822876 12 C 3.705313 3.752193 4.815126 2.908013 3.607938 13 H 4.108393 4.450237 5.585511 3.660171 4.395222 14 C 4.670126 4.304550 5.280168 3.090631 3.340546 15 H 4.978532 4.632125 5.679844 3.250850 3.326563 16 H 5.643173 5.334723 6.264368 4.189647 4.414121 17 C 4.672866 3.885321 4.598747 2.732320 2.668138 18 H 4.985519 4.039939 4.708553 2.729210 2.237399 19 H 5.644997 4.832393 5.407268 3.801554 3.672752 20 C 3.703622 2.811674 3.336566 2.165274 2.400338 21 H 4.097539 2.937269 3.070381 2.562160 2.490899 22 C 3.293310 2.867637 3.423871 2.706860 3.376846 23 H 3.423569 3.047769 3.256129 3.371270 4.050296 6 7 8 9 10 6 C 0.000000 7 H 1.092852 0.000000 8 C 1.490320 2.249418 0.000000 9 O 2.504252 2.929747 1.220477 0.000000 10 C 2.713585 3.390761 2.893610 3.469417 0.000000 11 H 3.385876 4.067089 3.089380 3.321944 1.100597 12 C 2.160307 2.408137 2.827356 3.373331 1.393472 13 H 2.558326 2.494313 2.959243 3.117854 2.166317 14 C 2.731033 2.684892 3.897672 4.628763 2.494047 15 H 2.722590 2.250216 4.046985 4.732085 3.391053 16 H 3.797169 3.682933 4.843541 5.437969 2.978207 17 C 3.107905 3.375111 4.324317 5.311820 2.889293 18 H 3.276818 3.371196 4.655897 5.712222 3.835096 19 H 4.204476 4.446230 5.352696 6.295211 3.465970 20 C 2.921996 3.632702 3.766898 4.839547 2.395302 21 H 3.670286 4.415618 4.456025 5.598530 3.395362 22 C 3.051184 3.906573 3.391098 4.262456 1.398415 23 H 3.859812 4.820305 3.883637 4.686266 2.173046 11 12 13 14 15 11 H 0.000000 12 C 2.173123 0.000000 13 H 2.507752 1.102402 0.000000 14 C 3.472652 1.490377 2.210767 0.000000 15 H 4.310988 2.151867 2.497165 1.122817 0.000000 16 H 3.814168 2.118804 2.592385 1.126175 1.801974 17 C 3.984767 2.521559 3.512792 1.522986 2.179228 18 H 4.933538 3.294837 4.176824 2.178422 2.289471 19 H 4.493908 3.258900 4.215480 2.170219 2.903033 20 C 3.396670 2.713913 3.805847 2.520196 3.290391 21 H 4.308295 3.804746 4.887727 3.511881 4.170230 22 C 2.172603 2.394756 3.394689 2.891664 3.833246 23 H 2.509948 3.394757 4.305617 3.988601 4.930315 16 17 18 19 20 16 H 0.000000 17 C 2.169992 0.000000 18 H 2.900078 1.122577 0.000000 19 H 2.259642 1.125895 1.801168 0.000000 20 C 3.261606 1.490633 2.150674 2.122344 0.000000 21 H 4.221792 2.213121 2.494153 2.604753 1.102543 22 C 3.475063 2.496044 3.391137 2.983273 1.393010 23 H 4.509531 3.476191 4.309553 3.826450 2.171855 21 22 23 21 H 0.000000 22 C 2.165546 0.000000 23 H 2.505319 1.100551 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 8 0 -2.150254 -0.021003 0.215639 2 6 0 -1.445957 -1.148786 -0.249917 3 8 0 -1.902312 -2.236797 0.062431 4 6 0 -0.269552 -0.693340 -1.042329 5 1 0 0.161476 -1.329357 -1.819738 6 6 0 -0.285286 0.713976 -1.031861 7 1 0 0.120164 1.369981 -1.806195 8 6 0 -1.479264 1.129831 -0.242852 9 8 0 -1.973896 2.201899 0.066301 10 6 0 0.835089 0.698388 1.439588 11 1 0 0.337306 1.247468 2.253245 12 6 0 1.285315 1.364233 0.301295 13 1 0 1.131034 2.451211 0.201461 14 6 0 2.393768 0.780006 -0.505695 15 1 0 2.347378 1.164667 -1.559546 16 1 0 3.361105 1.157503 -0.069775 17 6 0 2.409496 -0.742898 -0.507704 18 1 0 2.374625 -1.124639 -1.562804 19 1 0 3.382876 -1.102034 -0.070448 20 6 0 1.306070 -1.349577 0.290029 21 1 0 1.159470 -2.436368 0.176036 22 6 0 0.835228 -0.699985 1.428807 23 1 0 0.326820 -1.262316 2.226627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573478 0.8621635 0.6534720 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 468.8954138884 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001601 -0.000721 0.003247 Ang= 0.42 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) = -0.514450245758E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 8 0.000095829 -0.000046873 -0.000013641 2 6 -0.000036039 -0.000440857 0.000526816 3 8 -0.000519820 0.000158125 -0.000069461 4 6 -0.000017238 0.001209096 0.000008077 5 1 -0.000104839 -0.000021393 -0.000338511 6 6 0.000019731 -0.000264759 -0.000916687 7 1 0.000478202 0.000059486 0.000301757 8 6 0.000219801 -0.000023021 0.000453729 9 8 -0.000086718 -0.000071631 -0.000043403 10 6 -0.001556812 0.000699197 -0.000229413 11 1 -0.000097435 -0.000019226 0.000004794 12 6 0.001069415 0.000183554 0.000130254 13 1 -0.000105372 0.000037537 -0.000086388 14 6 -0.000379206 -0.000477817 0.000296462 15 1 0.000099891 0.000276172 -0.000032391 16 1 -0.000073239 -0.000052146 0.000156916 17 6 -0.000620996 -0.000123035 -0.000222673 18 1 0.000106944 -0.000036493 0.000059872 19 1 0.000010980 0.000108575 -0.000071295 20 6 0.000560124 0.000035928 0.000066034 21 1 0.000016065 -0.000187612 0.000003640 22 6 0.000592906 -0.001080076 -0.000020156 23 1 0.000327829 0.000077267 0.000035670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556812 RMS 0.000401403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935681 RMS 0.000174570 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05385 0.00129 0.00697 0.01082 0.01216 Eigenvalues --- 0.01358 0.01393 0.01655 0.02035 0.02170 Eigenvalues --- 0.02286 0.02542 0.02624 0.03125 0.03560 Eigenvalues --- 0.03746 0.03845 0.03966 0.04047 0.04277 Eigenvalues --- 0.04963 0.05087 0.05473 0.05722 0.06261 Eigenvalues --- 0.07198 0.07710 0.08523 0.10466 0.10812 Eigenvalues --- 0.11164 0.11199 0.11269 0.13316 0.14184 Eigenvalues --- 0.15406 0.15633 0.17733 0.22571 0.26913 Eigenvalues --- 0.28814 0.30042 0.31723 0.32102 0.32282 Eigenvalues --- 0.33243 0.34374 0.34591 0.34849 0.35716 Eigenvalues --- 0.36073 0.36629 0.38510 0.38769 0.40178 Eigenvalues --- 0.41527 0.44024 0.50857 0.54974 0.58000 Eigenvalues --- 0.69279 1.17660 1.187561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D80 D89 D11 1 0.54224 0.38403 0.18628 -0.17766 -0.16372 D86 D15 D83 D90 D8 1 0.16214 0.15748 0.15360 -0.14848 -0.14663 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00025 0.01276 -0.00006 -0.05385 2 R2 -0.00013 0.00947 -0.00048 0.00129 3 R3 0.00084 0.00037 -0.00010 0.00697 4 R4 0.00451 -0.02834 -0.00011 0.01082 5 R5 0.01106 -0.02024 0.00007 0.01216 6 R6 0.05889 -0.13079 -0.00012 0.01358 7 R7 -0.21378 0.54224 -0.00002 0.01393 8 R8 0.00877 -0.00723 -0.00022 0.01655 9 R9 0.00379 0.00855 -0.00013 0.02035 10 R10 -0.23481 0.38403 -0.00006 0.02170 11 R11 0.31756 0.06497 -0.00004 0.02286 12 R12 0.00085 -0.00208 -0.00030 0.02542 13 R13 -0.00227 0.00109 -0.00002 0.02624 14 R14 0.05397 -0.09576 -0.00019 0.03125 15 R15 -0.03381 0.09700 -0.00010 0.03560 16 R16 0.00639 0.00081 0.00013 0.03746 17 R17 0.01594 -0.01319 -0.00010 0.03845 18 R18 -0.00362 -0.00335 0.00007 0.03966 19 R19 -0.00176 0.00186 0.00025 0.04047 20 R20 0.00546 0.01338 0.00011 0.04277 21 R21 -0.00144 -0.00119 0.00037 0.04963 22 R22 -0.00243 0.00501 -0.00046 0.05087 23 R23 0.02157 -0.03458 -0.00017 0.05473 24 R24 0.00638 -0.00771 -0.00023 0.05722 25 R25 0.05493 -0.13382 -0.00030 0.06261 26 R26 -0.00228 0.00414 0.00015 0.07198 27 A1 0.00855 -0.01179 0.00007 0.07710 28 A2 -0.00165 0.00494 0.00027 0.08523 29 A3 0.00507 -0.01952 -0.00023 0.10466 30 A4 -0.00342 0.01457 0.00023 0.10812 31 A5 -0.02533 0.01420 -0.00016 0.11164 32 A6 -0.00998 0.03793 0.00012 0.11199 33 A7 0.07662 -0.08788 0.00010 0.11269 34 A8 -0.05285 0.03341 -0.00007 0.13316 35 A9 0.09739 -0.06898 0.00007 0.14184 36 A10 0.00623 -0.02349 0.00048 0.15406 37 A11 -0.05666 0.01611 -0.00051 0.15633 38 A12 -0.00778 0.01246 -0.00052 0.17733 39 A13 -0.00614 0.01442 0.00009 0.22571 40 A14 -0.02717 0.03245 0.00044 0.26913 41 A15 0.11477 -0.06904 -0.00069 0.28814 42 A16 0.06855 -0.06445 -0.00027 0.30042 43 A17 -0.07361 0.04805 -0.00020 0.31723 44 A18 0.00417 -0.01922 -0.00007 0.32102 45 A19 -0.00117 0.00684 -0.00013 0.32282 46 A20 -0.00303 0.01236 0.00003 0.33243 47 A21 -0.00578 0.02047 0.00002 0.34374 48 A22 0.02772 -0.03471 -0.00023 0.34591 49 A23 -0.02050 0.01869 -0.00043 0.34849 50 A24 0.09237 -0.07937 0.00024 0.35716 51 A25 -0.00536 -0.00423 0.00010 0.36073 52 A26 0.07999 -0.03507 -0.00002 0.36629 53 A27 -0.01297 0.01953 -0.00014 0.38510 54 A28 -0.05528 0.02233 -0.00049 0.38769 55 A29 0.00082 0.00619 -0.00068 0.40178 56 A30 -0.00124 -0.01472 0.00053 0.41527 57 A31 0.00390 -0.00919 -0.00004 0.44024 58 A32 -0.01957 0.02477 -0.00018 0.50857 59 A33 0.00103 0.00179 0.00009 0.54974 60 A34 0.01349 0.02275 -0.00083 0.58000 61 A35 0.00342 -0.02795 -0.00016 0.69279 62 A36 -0.06512 0.03752 -0.00021 1.17660 63 A37 0.00771 0.00662 0.00032 1.18756 64 A38 0.00198 -0.01626 0.000001000.00000 65 A39 -0.01769 0.02186 0.000001000.00000 66 A40 0.00299 -0.00022 0.000001000.00000 67 A41 0.00019 0.01069 0.000001000.00000 68 A42 0.00606 -0.02505 0.000001000.00000 69 A43 0.04603 -0.06774 0.000001000.00000 70 A44 0.02216 -0.01693 0.000001000.00000 71 A45 0.08772 -0.10370 0.000001000.00000 72 A46 0.00034 0.00643 0.000001000.00000 73 A47 -0.04468 0.04738 0.000001000.00000 74 A48 -0.01643 0.01954 0.000001000.00000 75 A49 -0.01984 0.03537 0.000001000.00000 76 A50 0.02713 -0.04473 0.000001000.00000 77 A51 -0.00597 0.01449 0.000001000.00000 78 D1 -0.00146 -0.03637 0.000001000.00000 79 D2 -0.00522 -0.04832 0.000001000.00000 80 D3 0.00607 0.02988 0.000001000.00000 81 D4 0.00139 0.02697 0.000001000.00000 82 D5 0.19265 -0.13153 0.000001000.00000 83 D6 0.00218 0.04943 0.000001000.00000 84 D7 0.03614 0.00045 0.000001000.00000 85 D8 0.18790 -0.14663 0.000001000.00000 86 D9 -0.00257 0.03433 0.000001000.00000 87 D10 0.03139 -0.01465 0.000001000.00000 88 D11 0.19330 -0.16372 0.000001000.00000 89 D12 0.00156 -0.03009 0.000001000.00000 90 D13 0.07292 -0.09149 0.000001000.00000 91 D14 -0.00062 0.02385 0.000001000.00000 92 D15 -0.19236 0.15748 0.000001000.00000 93 D16 -0.12100 0.09607 0.000001000.00000 94 D17 0.10860 -0.07101 0.000001000.00000 95 D18 -0.08314 0.06262 0.000001000.00000 96 D19 -0.01178 0.00121 0.000001000.00000 97 D20 -0.01078 -0.00350 0.000001000.00000 98 D21 -0.02422 0.00653 0.000001000.00000 99 D22 -0.03283 0.01453 0.000001000.00000 100 D23 -0.00626 -0.00075 0.000001000.00000 101 D24 -0.01971 0.00927 0.000001000.00000 102 D25 -0.02832 0.01728 0.000001000.00000 103 D26 0.01130 -0.00472 0.000001000.00000 104 D27 -0.00214 0.00530 0.000001000.00000 105 D28 -0.01076 0.01331 0.000001000.00000 106 D29 -0.14995 0.00842 0.000001000.00000 107 D30 0.06163 -0.13543 0.000001000.00000 108 D31 -0.00479 0.00127 0.000001000.00000 109 D32 0.00110 0.00501 0.000001000.00000 110 D33 -0.19355 0.12029 0.000001000.00000 111 D34 -0.18766 0.12402 0.000001000.00000 112 D35 -0.02294 0.00733 0.000001000.00000 113 D36 -0.01706 0.01106 0.000001000.00000 114 D37 0.02593 -0.01324 0.000001000.00000 115 D38 0.01814 -0.01316 0.000001000.00000 116 D39 0.00188 -0.01160 0.000001000.00000 117 D40 0.04387 -0.00720 0.000001000.00000 118 D41 0.03609 -0.00713 0.000001000.00000 119 D42 0.01983 -0.00557 0.000001000.00000 120 D43 0.04315 -0.02113 0.000001000.00000 121 D44 0.03536 -0.02106 0.000001000.00000 122 D45 0.01910 -0.01950 0.000001000.00000 123 D46 0.16119 -0.00797 0.000001000.00000 124 D47 -0.04492 0.03752 0.000001000.00000 125 D48 0.00290 -0.01179 0.000001000.00000 126 D49 -0.18167 0.12130 0.000001000.00000 127 D50 -0.03298 0.06227 0.000001000.00000 128 D51 0.01484 0.01296 0.000001000.00000 129 D52 -0.16974 0.14605 0.000001000.00000 130 D53 -0.01169 0.04398 0.000001000.00000 131 D54 -0.01960 0.00887 0.000001000.00000 132 D55 -0.02007 0.01357 0.000001000.00000 133 D56 -0.02797 -0.02153 0.000001000.00000 134 D57 0.06526 0.02076 0.000001000.00000 135 D58 0.06800 0.01014 0.000001000.00000 136 D59 0.06283 -0.01593 0.000001000.00000 137 D60 0.20988 -0.08848 0.000001000.00000 138 D61 0.21262 -0.09910 0.000001000.00000 139 D62 0.20744 -0.12517 0.000001000.00000 140 D63 0.02955 0.04262 0.000001000.00000 141 D64 0.03229 0.03199 0.000001000.00000 142 D65 0.02711 0.00592 0.000001000.00000 143 D66 -0.02797 -0.06983 0.000001000.00000 144 D67 -0.03251 -0.05250 0.000001000.00000 145 D68 -0.04430 -0.03233 0.000001000.00000 146 D69 -0.07254 -0.00333 0.000001000.00000 147 D70 -0.06343 -0.00923 0.000001000.00000 148 D71 -0.06586 -0.03822 0.000001000.00000 149 D72 -0.06700 -0.01963 0.000001000.00000 150 D73 -0.05788 -0.02553 0.000001000.00000 151 D74 -0.06031 -0.05452 0.000001000.00000 152 D75 -0.07787 -0.01852 0.000001000.00000 153 D76 -0.06875 -0.02442 0.000001000.00000 154 D77 -0.07118 -0.05341 0.000001000.00000 155 D78 0.00938 0.03359 0.000001000.00000 156 D79 0.05861 -0.01982 0.000001000.00000 157 D80 -0.11212 0.18628 0.000001000.00000 158 D81 0.01197 0.00091 0.000001000.00000 159 D82 0.06120 -0.05250 0.000001000.00000 160 D83 -0.10953 0.15360 0.000001000.00000 161 D84 0.00496 0.00945 0.000001000.00000 162 D85 0.05419 -0.04396 0.000001000.00000 163 D86 -0.11654 0.16214 0.000001000.00000 164 D87 0.06742 -0.04598 0.000001000.00000 165 D88 0.07873 -0.01679 0.000001000.00000 166 D89 0.16460 -0.17766 0.000001000.00000 167 D90 0.17591 -0.14848 0.000001000.00000 168 D91 -0.00888 0.03325 0.000001000.00000 169 D92 0.00242 0.06244 0.000001000.00000 RFO step: Lambda0=7.236691221D-08 Lambda=-1.98109247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02731023 RMS(Int)= 0.00049864 Iteration 2 RMS(Cart)= 0.00067074 RMS(Int)= 0.00018616 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66222 0.00009 0.00000 0.00118 0.00118 2.66340 R2 2.66234 0.00002 0.00000 0.00082 0.00082 2.66316 R3 2.30639 0.00036 0.00000 0.00017 0.00017 2.30655 R4 2.81517 -0.00041 0.00000 -0.00350 -0.00350 2.81167 R5 2.06549 -0.00026 0.00000 -0.00083 -0.00083 2.06466 R6 2.65968 0.00056 0.00000 0.00874 0.00861 2.66829 R7 4.09177 0.00012 0.00000 -0.03023 -0.03036 4.06142 R8 2.06519 0.00008 0.00000 0.00076 0.00076 2.06595 R9 2.81630 -0.00045 0.00000 -0.00200 -0.00200 2.81430 R10 4.08239 -0.00023 0.00000 0.00280 0.00285 4.08524 R11 4.25229 -0.00016 0.00000 0.01957 0.01978 4.27207 R12 2.30637 0.00005 0.00000 0.00008 0.00008 2.30645 R13 2.07983 -0.00004 0.00000 -0.00039 -0.00039 2.07943 R14 2.63328 -0.00011 0.00000 0.00384 0.00387 2.63715 R15 2.64262 -0.00094 0.00000 -0.00677 -0.00674 2.63589 R16 2.08324 -0.00002 0.00000 -0.00015 -0.00015 2.08309 R17 2.81640 0.00035 0.00000 0.00576 0.00557 2.82197 R18 2.12182 -0.00040 0.00000 -0.00066 -0.00066 2.12116 R19 2.12816 -0.00001 0.00000 -0.00010 -0.00010 2.12806 R20 2.87803 -0.00013 0.00000 -0.00003 0.00007 2.87810 R21 2.12136 -0.00004 0.00000 -0.00053 -0.00053 2.12083 R22 2.12763 0.00001 0.00000 0.00054 0.00054 2.12818 R23 2.81689 -0.00020 0.00000 0.00071 0.00066 2.81754 R24 2.08350 -0.00015 0.00000 -0.00043 -0.00043 2.08308 R25 2.63241 0.00003 0.00000 0.00096 0.00096 2.63336 R26 2.07974 0.00005 0.00000 0.00042 0.00042 2.08016 A1 1.88418 0.00010 0.00000 0.00058 0.00057 1.88475 A2 2.02878 0.00000 0.00000 0.00007 0.00003 2.02881 A3 1.90268 -0.00010 0.00000 0.00046 0.00042 1.90310 A4 2.35173 0.00010 0.00000 -0.00054 -0.00058 2.35115 A5 2.10812 -0.00018 0.00000 -0.01426 -0.01472 2.09340 A6 1.86807 0.00005 0.00000 -0.00020 -0.00016 1.86790 A7 1.72609 0.00047 0.00000 0.03017 0.03028 1.75637 A8 2.20377 0.00003 0.00000 -0.00322 -0.00352 2.20024 A9 1.54513 0.00014 0.00000 0.01389 0.01408 1.55921 A10 1.88242 -0.00038 0.00000 -0.00739 -0.00753 1.87489 A11 2.20284 0.00005 0.00000 -0.00585 -0.00609 2.19675 A12 1.86702 -0.00007 0.00000 -0.00148 -0.00148 1.86554 A13 1.87280 0.00013 0.00000 0.00451 0.00446 1.87727 A14 2.10001 0.00002 0.00000 0.00684 0.00708 2.10708 A15 1.55764 -0.00022 0.00000 -0.01701 -0.01707 1.54057 A16 1.74341 0.00011 0.00000 0.01701 0.01705 1.76046 A17 1.80778 0.00021 0.00000 0.03310 0.03279 1.84058 A18 1.90278 0.00001 0.00000 0.00068 0.00067 1.90346 A19 2.02871 -0.00001 0.00000 -0.00034 -0.00034 2.02837 A20 2.35167 -0.00001 0.00000 -0.00033 -0.00033 2.35135 A21 2.10790 -0.00002 0.00000 -0.00039 -0.00026 2.10764 A22 2.09974 -0.00002 0.00000 0.00510 0.00525 2.10499 A23 2.06177 0.00008 0.00000 -0.00294 -0.00327 2.05850 A24 1.69650 -0.00018 0.00000 -0.01135 -0.01112 1.68538 A25 1.71041 -0.00005 0.00000 0.00007 0.00014 1.71054 A26 1.65949 0.00000 0.00000 0.00167 0.00134 1.66083 A27 2.09429 0.00001 0.00000 -0.00201 -0.00199 2.09229 A28 2.08898 0.00013 0.00000 0.00545 0.00529 2.09427 A29 2.02814 -0.00004 0.00000 0.00057 0.00067 2.02881 A30 1.92110 0.00011 0.00000 0.00109 0.00089 1.92199 A31 1.87324 0.00013 0.00000 0.00306 0.00331 1.87654 A32 1.98272 -0.00022 0.00000 -0.00270 -0.00321 1.97951 A33 1.85872 -0.00010 0.00000 -0.00435 -0.00440 1.85431 A34 1.91958 0.00011 0.00000 0.00242 0.00297 1.92255 A35 1.90374 -0.00002 0.00000 0.00032 0.00033 1.90406 A36 1.74673 -0.00010 0.00000 -0.03050 -0.03095 1.71578 A37 1.91873 0.00006 0.00000 0.00101 0.00143 1.92016 A38 1.90432 -0.00009 0.00000 0.00078 0.00084 1.90516 A39 1.98081 0.00008 0.00000 -0.00228 -0.00310 1.97771 A40 1.85814 0.00001 0.00000 -0.00295 -0.00307 1.85507 A41 1.91942 0.00006 0.00000 0.00463 0.00472 1.92413 A42 1.87791 -0.00012 0.00000 -0.00134 -0.00093 1.87698 A43 1.65691 0.00007 0.00000 -0.01902 -0.01945 1.63745 A44 1.70961 -0.00009 0.00000 0.00681 0.00673 1.71634 A45 1.68680 -0.00002 0.00000 0.01332 0.01365 1.70045 A46 2.03116 -0.00011 0.00000 -0.00871 -0.00846 2.02270 A47 2.09198 0.00001 0.00000 0.01397 0.01384 2.10582 A48 2.09352 0.00011 0.00000 -0.00582 -0.00587 2.08765 A49 2.06309 0.00015 0.00000 0.00050 0.00016 2.06324 A50 2.10053 -0.00018 0.00000 0.00162 0.00179 2.10233 A51 2.10656 0.00003 0.00000 -0.00216 -0.00199 2.10457 D1 -3.14043 0.00010 0.00000 0.02029 0.02026 -3.12017 D2 0.00055 0.00007 0.00000 0.00629 0.00629 0.00684 D3 -0.00606 0.00003 0.00000 -0.00233 -0.00232 -0.00838 D4 3.12952 -0.00013 0.00000 -0.00132 -0.00134 3.12818 D5 -2.69134 0.00005 0.00000 0.02766 0.02741 -2.66393 D6 0.00543 -0.00015 0.00000 -0.00805 -0.00803 -0.00260 D7 1.95797 -0.00037 0.00000 -0.00428 -0.00419 1.95378 D8 0.44948 0.00000 0.00000 0.00999 0.00977 0.45926 D9 -3.13693 -0.00019 0.00000 -0.02573 -0.02566 3.12059 D10 -1.18440 -0.00041 0.00000 -0.02195 -0.02182 -1.20622 D11 -2.65067 0.00016 0.00000 0.00506 0.00499 -2.64569 D12 -0.00882 0.00016 0.00000 0.00638 0.00637 -0.00245 D13 1.84907 0.00031 0.00000 0.02675 0.02682 1.87589 D14 0.01463 -0.00012 0.00000 -0.03676 -0.03686 -0.02223 D15 2.65649 -0.00011 0.00000 -0.03543 -0.03548 2.62101 D16 -1.76880 0.00004 0.00000 -0.01506 -0.01503 -1.78383 D17 1.78974 -0.00023 0.00000 -0.02585 -0.02598 1.76376 D18 -1.85159 -0.00023 0.00000 -0.02453 -0.02460 -1.87619 D19 0.00631 -0.00008 0.00000 -0.00416 -0.00415 0.00215 D20 -3.05183 -0.00018 0.00000 -0.02073 -0.02037 -3.07220 D21 1.17995 -0.00007 0.00000 -0.00912 -0.00890 1.17105 D22 -0.94212 -0.00017 0.00000 -0.00776 -0.00771 -0.94984 D23 1.12046 -0.00005 0.00000 -0.01052 -0.01048 1.10997 D24 -0.93095 0.00006 0.00000 0.00109 0.00099 -0.92996 D25 -3.05303 -0.00004 0.00000 0.00245 0.00218 -3.05085 D26 -1.11071 -0.00005 0.00000 -0.01085 -0.01049 -1.12120 D27 3.12107 0.00006 0.00000 0.00076 0.00099 3.12205 D28 0.99899 -0.00004 0.00000 0.00212 0.00217 1.00116 D29 -1.25954 0.00009 0.00000 -0.00814 -0.00824 -1.26778 D30 2.44179 0.00010 0.00000 -0.00687 -0.00693 2.43486 D31 0.00949 -0.00013 0.00000 -0.00275 -0.00274 0.00675 D32 -3.12450 0.00008 0.00000 -0.00402 -0.00398 -3.12848 D33 2.68668 -0.00011 0.00000 -0.00569 -0.00580 2.68088 D34 -0.44732 0.00009 0.00000 -0.00696 -0.00703 -0.45435 D35 -1.93911 -0.00030 0.00000 -0.01398 -0.01401 -1.95312 D36 1.21008 -0.00009 0.00000 -0.01525 -0.01524 1.19484 D37 -1.00799 0.00004 0.00000 -0.00117 -0.00116 -1.00915 D38 -3.13337 0.00009 0.00000 0.00366 0.00354 -3.12984 D39 1.10084 0.00014 0.00000 0.00272 0.00255 1.10339 D40 3.04232 0.00004 0.00000 0.01062 0.01088 3.05320 D41 0.91694 0.00009 0.00000 0.01545 0.01558 0.93251 D42 -1.13203 0.00014 0.00000 0.01451 0.01459 -1.11745 D43 0.93608 0.00005 0.00000 0.00547 0.00565 0.94173 D44 -1.18930 0.00010 0.00000 0.01030 0.01034 -1.17895 D45 3.04492 0.00015 0.00000 0.00935 0.00935 3.05427 D46 -0.35781 -0.00011 0.00000 0.04501 0.04480 -0.31300 D47 -1.82386 0.00004 0.00000 0.00774 0.00757 -1.81629 D48 -0.01595 -0.00013 0.00000 0.00020 0.00031 -0.01564 D49 2.71280 0.00012 0.00000 0.01135 0.01153 2.72433 D50 1.14071 0.00034 0.00000 0.01953 0.01941 1.16013 D51 2.94862 0.00017 0.00000 0.01199 0.01215 2.96078 D52 -0.60582 0.00042 0.00000 0.02314 0.02337 -0.58244 D53 2.98384 -0.00006 0.00000 -0.02940 -0.02935 2.95449 D54 0.01364 -0.00007 0.00000 -0.02896 -0.02891 -0.01528 D55 0.01841 -0.00036 0.00000 -0.04056 -0.04060 -0.02219 D56 -2.95179 -0.00037 0.00000 -0.04012 -0.04016 -2.99195 D57 0.96006 0.00003 0.00000 0.04717 0.04728 1.00734 D58 2.97612 0.00004 0.00000 0.04427 0.04435 3.02047 D59 -1.20116 -0.00004 0.00000 0.04512 0.04505 -1.15611 D60 2.72772 -0.00016 0.00000 0.03602 0.03614 2.76386 D61 -1.53941 -0.00014 0.00000 0.03313 0.03321 -1.50619 D62 0.56650 -0.00022 0.00000 0.03397 0.03391 0.60041 D63 -0.81156 0.00009 0.00000 0.04611 0.04630 -0.76526 D64 1.20450 0.00010 0.00000 0.04322 0.04337 1.24787 D65 -2.97278 0.00003 0.00000 0.04407 0.04407 -2.92871 D66 -0.58180 0.00010 0.00000 -0.04116 -0.04058 -0.62238 D67 -2.60700 -0.00006 0.00000 -0.04293 -0.04250 -2.64950 D68 1.61566 -0.00003 0.00000 -0.04212 -0.04194 1.57371 D69 2.16546 0.00010 0.00000 -0.06050 -0.06053 2.10493 D70 -2.08607 0.00010 0.00000 -0.06304 -0.06294 -2.14901 D71 0.00768 -0.00008 0.00000 -0.06568 -0.06554 -0.05786 D72 0.00342 0.00004 0.00000 -0.06183 -0.06163 -0.05821 D73 2.03507 0.00003 0.00000 -0.06436 -0.06404 1.97103 D74 -2.15436 -0.00015 0.00000 -0.06700 -0.06664 -2.22101 D75 -2.02907 0.00011 0.00000 -0.05814 -0.05819 -2.08726 D76 0.00258 0.00010 0.00000 -0.06067 -0.06060 -0.05802 D77 2.09633 -0.00007 0.00000 -0.06331 -0.06320 2.03313 D78 1.18475 0.00025 0.00000 0.05851 0.05868 1.24343 D79 2.95469 0.00016 0.00000 0.05462 0.05475 3.00943 D80 -0.57061 0.00023 0.00000 0.05162 0.05189 -0.51873 D81 -0.97267 0.00007 0.00000 0.05532 0.05547 -0.91720 D82 0.79727 -0.00002 0.00000 0.05143 0.05153 0.84880 D83 -2.72803 0.00005 0.00000 0.04843 0.04867 -2.67936 D84 -2.98974 0.00009 0.00000 0.05713 0.05715 -2.93259 D85 -1.21981 0.00000 0.00000 0.05324 0.05322 -1.16659 D86 1.53808 0.00007 0.00000 0.05024 0.05036 1.58844 D87 -1.15558 0.00000 0.00000 0.01620 0.01629 -1.13929 D88 1.81401 -0.00001 0.00000 0.01615 0.01624 1.83024 D89 0.58274 0.00007 0.00000 0.00492 0.00476 0.58750 D90 -2.73086 0.00006 0.00000 0.00486 0.00470 -2.72615 D91 -2.95631 0.00009 0.00000 0.00139 0.00145 -2.95486 D92 0.01328 0.00008 0.00000 0.00134 0.00139 0.01467 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.129965 0.001800 NO RMS Displacement 0.027420 0.001200 NO Predicted change in Energy=-1.093944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.376045 1.022823 -2.929544 2 6 0 -2.658431 1.650533 -1.699636 3 8 0 -3.177966 2.753188 -1.763215 4 6 0 -2.245755 0.750288 -0.589218 5 1 0 -2.749299 0.811725 0.378450 6 6 0 -1.718906 -0.419294 -1.179341 7 1 0 -1.726945 -1.419187 -0.737350 8 6 0 -1.811237 -0.238746 -2.654732 9 8 0 -1.520386 -0.921872 -3.623448 10 6 0 0.649314 0.834312 -1.540992 11 1 0 1.077199 0.864795 -2.554324 12 6 0 0.424179 -0.383438 -0.897664 13 1 0 0.662519 -1.328686 -1.412270 14 6 0 0.364595 -0.440184 0.593390 15 1 0 -0.193920 -1.356368 0.922945 16 1 0 1.418803 -0.561291 0.970392 17 6 0 -0.249695 0.803444 1.222386 18 1 0 -1.156139 0.523017 1.821775 19 1 0 0.484299 1.250519 1.950166 20 6 0 -0.595340 1.858643 0.227345 21 1 0 -1.159592 2.721617 0.617216 22 6 0 0.135009 1.989491 -0.952212 23 1 0 0.164039 2.949874 -1.489352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409410 0.000000 3 O 2.235523 1.220576 0.000000 4 C 2.359741 1.487874 2.501778 0.000000 5 H 3.335672 2.242832 2.922287 1.092571 0.000000 6 C 2.361090 2.331866 3.540396 1.411999 2.236925 7 H 3.345215 3.349156 4.535038 2.235561 2.695772 8 C 1.409286 2.280203 3.407994 2.330954 3.344196 9 O 2.235060 3.407854 4.440057 3.539609 4.531090 10 C 3.334128 3.410654 4.287136 3.048666 3.903248 11 H 3.477162 3.911880 4.722108 3.862224 4.821417 12 C 3.734617 3.779244 4.854178 2.917023 3.623237 13 H 4.130931 4.470686 5.615530 3.668461 4.407782 14 C 4.697081 4.332177 5.319864 3.103178 3.363007 15 H 5.026320 4.689690 5.745296 3.306760 3.395153 16 H 5.667433 5.352107 6.291952 4.193043 4.428165 17 C 4.669905 3.880435 4.614117 2.696106 2.638241 18 H 4.930823 3.991054 4.681196 2.655523 2.169032 19 H 5.660829 4.832992 5.427650 3.761900 3.622014 20 C 3.719604 2.830708 3.381197 2.149208 2.399669 21 H 4.116451 2.959990 3.121103 2.553697 2.496371 22 C 3.339114 2.911502 3.495248 2.708400 3.387777 23 H 3.498529 3.114297 3.358970 3.384601 4.067912 6 7 8 9 10 6 C 0.000000 7 H 1.093255 0.000000 8 C 1.489262 2.253198 0.000000 9 O 2.503128 2.935907 1.220518 0.000000 10 C 2.703847 3.372048 2.906232 3.482586 0.000000 11 H 3.370114 4.047369 3.093694 3.329062 1.100389 12 C 2.161815 2.392867 2.846982 3.391333 1.395519 13 H 2.559772 2.484602 2.975088 3.133669 2.166865 14 C 2.735688 2.665306 3.914731 4.644017 2.502198 15 H 2.761032 2.260683 4.082226 4.755837 3.403103 16 H 3.806145 3.680774 4.866079 5.465548 2.974369 17 C 3.069522 3.311030 4.307739 5.298441 2.906102 18 H 3.195522 3.262989 4.587871 5.645426 3.829461 19 H 4.175668 4.386305 5.356536 6.308979 3.519750 20 C 2.903475 3.599352 3.766141 4.838965 2.392787 21 H 3.661390 4.393517 4.460274 5.602537 3.389974 22 C 3.048088 3.890003 3.413428 4.283908 1.394851 23 H 3.872065 4.819753 3.927738 4.730969 2.171120 11 12 13 14 15 11 H 0.000000 12 C 2.174636 0.000000 13 H 2.507510 1.102324 0.000000 14 C 3.481218 1.493323 2.213789 0.000000 15 H 4.317489 2.154822 2.487465 1.122470 0.000000 16 H 3.817596 2.123804 2.614945 1.126122 1.798687 17 C 4.003492 2.521390 3.509918 1.523023 2.181184 18 H 4.924921 3.273288 4.146730 2.179293 2.294743 19 H 4.559686 3.283834 4.241466 2.171094 2.882884 20 C 3.394525 2.707765 3.798632 2.517950 3.313803 21 H 4.302288 3.800600 4.883016 3.510085 4.201898 22 C 2.172424 2.391106 3.391197 2.888757 3.849569 23 H 2.513082 3.395399 4.308189 3.983784 4.948841 16 17 18 19 20 16 H 0.000000 17 C 2.170228 0.000000 18 H 2.920771 1.122295 0.000000 19 H 2.261837 1.126182 1.799105 0.000000 20 C 3.234960 1.490980 2.154205 2.122156 0.000000 21 H 4.189312 2.207607 2.506953 2.577452 1.102317 22 C 3.442531 2.506707 3.393024 3.015274 1.393515 23 H 4.466884 3.483082 4.312315 3.849760 2.171287 21 22 23 21 H 0.000000 22 C 2.162199 0.000000 23 H 2.498345 1.100771 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 8 0 -2.163281 0.007544 0.212715 2 6 0 -1.473281 -1.136923 -0.235091 3 8 0 -1.963914 -2.214037 0.063083 4 6 0 -0.276932 -0.710187 -1.009957 5 1 0 0.127044 -1.358988 -1.790708 6 6 0 -0.271060 0.701782 -1.017032 7 1 0 0.156919 1.336610 -1.797438 8 6 0 -1.467673 1.143236 -0.248177 9 8 0 -1.948615 2.225957 0.045207 10 6 0 0.856979 0.705804 1.440263 11 1 0 0.360643 1.269819 2.244248 12 6 0 1.319232 1.353963 0.294102 13 1 0 1.174678 2.440992 0.181894 14 6 0 2.417795 0.746936 -0.515026 15 1 0 2.397787 1.154550 -1.560678 16 1 0 3.394571 1.081236 -0.065245 17 6 0 2.377868 -0.775282 -0.544355 18 1 0 2.276382 -1.136606 -1.602038 19 1 0 3.359039 -1.178088 -0.165754 20 6 0 1.297078 -1.353692 0.304383 21 1 0 1.145157 -2.441823 0.214979 22 6 0 0.859575 -0.689022 1.448362 23 1 0 0.376780 -1.243100 2.267876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569846 0.8547451 0.6494662 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 468.3804392697 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003586 -0.002014 0.007015 Ang= 0.93 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) = -0.513566361178E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 8 0.000252862 -0.000040945 0.000295797 2 6 -0.000713177 -0.000327343 -0.001286735 3 8 0.000325900 0.000128368 -0.000202935 4 6 0.001563646 -0.000022979 -0.000264577 5 1 -0.000235653 -0.000282788 0.000564322 6 6 0.001469919 0.000781641 0.001092329 7 1 -0.000454921 0.000085375 -0.000422146 8 6 0.000515232 0.000421469 0.000679102 9 8 -0.000119684 -0.000070068 -0.000137049 10 6 0.000239545 -0.001247364 0.001456093 11 1 0.000243440 0.000048732 0.000132070 12 6 -0.002372425 -0.000375922 0.000385824 13 1 0.000110879 0.000029768 0.000117428 14 6 0.000323699 0.000235538 -0.001969832 15 1 -0.000392791 0.000422625 -0.000290197 16 1 0.000091637 0.000128895 -0.000296777 17 6 0.002346120 0.000153394 -0.000390633 18 1 0.000013114 0.000085140 0.000096704 19 1 0.000167286 -0.000200953 -0.000119231 20 6 -0.003684745 -0.000599425 0.001615145 21 1 -0.000262541 0.000388765 0.000168507 22 6 0.000499434 0.000289185 -0.001252560 23 1 0.000073224 -0.000031109 0.000029351 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684745 RMS 0.000848434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975380 RMS 0.000388934 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05462 0.00287 0.00707 0.01084 0.01242 Eigenvalues --- 0.01361 0.01395 0.01658 0.02033 0.02178 Eigenvalues --- 0.02287 0.02563 0.02629 0.03123 0.03558 Eigenvalues --- 0.03753 0.03845 0.03963 0.04052 0.04275 Eigenvalues --- 0.04969 0.05117 0.05476 0.05719 0.06257 Eigenvalues --- 0.07194 0.07710 0.08523 0.10477 0.10799 Eigenvalues --- 0.11149 0.11198 0.11266 0.13298 0.14148 Eigenvalues --- 0.15380 0.15588 0.17708 0.22552 0.26940 Eigenvalues --- 0.28779 0.30048 0.31696 0.32102 0.32279 Eigenvalues --- 0.33237 0.34366 0.34596 0.34854 0.35711 Eigenvalues --- 0.36066 0.36626 0.38502 0.38739 0.40139 Eigenvalues --- 0.41507 0.43976 0.50871 0.54943 0.57964 Eigenvalues --- 0.69278 1.17660 1.187551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D89 D80 D15 1 0.54817 0.38078 -0.18037 0.17368 0.16479 D11 D90 D86 D8 D52 1 -0.16228 -0.15155 0.14948 -0.14697 0.14182 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00013 0.01317 -0.00159 -0.05462 2 R2 -0.00070 0.01008 0.00053 0.00287 3 R3 0.00076 0.00038 -0.00047 0.00707 4 R4 0.00555 -0.02868 0.00015 0.01084 5 R5 0.01168 -0.02045 -0.00045 0.01242 6 R6 0.06091 -0.13190 -0.00008 0.01361 7 R7 -0.22627 0.54817 -0.00052 0.01395 8 R8 0.00805 -0.00629 0.00014 0.01658 9 R9 0.00437 0.00908 0.00016 0.02033 10 R10 -0.24633 0.38078 0.00037 0.02178 11 R11 0.30611 0.05932 -0.00022 0.02287 12 R12 0.00077 -0.00213 -0.00059 0.02563 13 R13 -0.00240 0.00110 0.00042 0.02629 14 R14 0.05502 -0.09565 0.00005 0.03123 15 R15 -0.03376 0.09752 0.00006 0.03558 16 R16 0.00670 0.00088 -0.00041 0.03753 17 R17 0.01618 -0.01257 0.00012 0.03845 18 R18 -0.00255 -0.00401 -0.00010 0.03963 19 R19 -0.00194 0.00178 -0.00034 0.04052 20 R20 0.00537 0.01343 -0.00037 0.04275 21 R21 -0.00146 -0.00116 -0.00059 0.04969 22 R22 -0.00260 0.00493 0.00106 0.05117 23 R23 0.02298 -0.03569 0.00017 0.05476 24 R24 0.00670 -0.00779 0.00005 0.05719 25 R25 0.05651 -0.13467 0.00039 0.06257 26 R26 -0.00246 0.00408 -0.00006 0.07194 27 A1 0.00874 -0.01145 -0.00009 0.07710 28 A2 -0.00188 0.00532 -0.00010 0.08523 29 A3 0.00579 -0.02025 -0.00152 0.10477 30 A4 -0.00396 0.01478 -0.00066 0.10799 31 A5 -0.02940 0.02153 -0.00001 0.11149 32 A6 -0.01114 0.03930 -0.00011 0.11198 33 A7 0.07607 -0.09536 -0.00039 0.11266 34 A8 -0.05590 0.03643 0.00041 0.13298 35 A9 0.09894 -0.07229 -0.00025 0.14148 36 A10 0.00754 -0.02213 -0.00017 0.15380 37 A11 -0.05751 0.01836 0.00004 0.15588 38 A12 -0.00774 0.01214 -0.00077 0.17708 39 A13 -0.00540 0.01299 0.00075 0.22552 40 A14 -0.02812 0.02984 -0.00201 0.26940 41 A15 0.11610 -0.06349 0.00088 0.28779 42 A16 0.06873 -0.06748 0.00069 0.30048 43 A17 -0.07984 0.03885 -0.00045 0.31696 44 A18 0.00440 -0.01948 -0.00001 0.32102 45 A19 -0.00111 0.00710 -0.00021 0.32279 46 A20 -0.00332 0.01235 -0.00016 0.33237 47 A21 -0.00606 0.02063 0.00047 0.34366 48 A22 0.02812 -0.03516 0.00079 0.34596 49 A23 -0.02030 0.01842 0.00089 0.34854 50 A24 0.09101 -0.07601 -0.00060 0.35711 51 A25 -0.00006 -0.00384 0.00054 0.36066 52 A26 0.07892 -0.03670 0.00022 0.36626 53 A27 -0.01264 0.01844 0.00105 0.38502 54 A28 -0.05505 0.02257 -0.00044 0.38739 55 A29 0.00089 0.00492 0.00082 0.40139 56 A30 -0.00111 -0.01515 -0.00029 0.41507 57 A31 0.00476 -0.00926 -0.00002 0.43976 58 A32 -0.02114 0.02485 -0.00190 0.50871 59 A33 0.00098 0.00311 0.00005 0.54943 60 A34 0.01392 0.02221 0.00008 0.57964 61 A35 0.00378 -0.02825 -0.00115 0.69278 62 A36 -0.06292 0.04433 0.00000 1.17660 63 A37 0.00761 0.00708 -0.00006 1.18755 64 A38 0.00151 -0.01548 0.000001000.00000 65 A39 -0.01688 0.01970 0.000001000.00000 66 A40 0.00360 0.00017 0.000001000.00000 67 A41 -0.00110 0.01092 0.000001000.00000 68 A42 0.00653 -0.02475 0.000001000.00000 69 A43 0.04792 -0.06366 0.000001000.00000 70 A44 0.02557 -0.01963 0.000001000.00000 71 A45 0.08518 -0.10546 0.000001000.00000 72 A46 0.00069 0.00765 0.000001000.00000 73 A47 -0.04536 0.04496 0.000001000.00000 74 A48 -0.01750 0.02140 0.000001000.00000 75 A49 -0.01935 0.03434 0.000001000.00000 76 A50 0.02725 -0.04424 0.000001000.00000 77 A51 -0.00606 0.01497 0.000001000.00000 78 D1 -0.00271 -0.04098 0.000001000.00000 79 D2 -0.00580 -0.04968 0.000001000.00000 80 D3 0.00654 0.02980 0.000001000.00000 81 D4 0.00147 0.02687 0.000001000.00000 82 D5 0.19326 -0.13577 0.000001000.00000 83 D6 0.00279 0.05132 0.000001000.00000 84 D7 0.03834 0.00114 0.000001000.00000 85 D8 0.18942 -0.14697 0.000001000.00000 86 D9 -0.00105 0.04012 0.000001000.00000 87 D10 0.03450 -0.01006 0.000001000.00000 88 D11 0.19538 -0.16228 0.000001000.00000 89 D12 0.00124 -0.03189 0.000001000.00000 90 D13 0.07328 -0.09746 0.000001000.00000 91 D14 0.00050 0.03439 0.000001000.00000 92 D15 -0.19364 0.16479 0.000001000.00000 93 D16 -0.12160 0.09921 0.000001000.00000 94 D17 0.11109 -0.06206 0.000001000.00000 95 D18 -0.08305 0.06833 0.000001000.00000 96 D19 -0.01101 0.00276 0.000001000.00000 97 D20 -0.00932 -0.00045 0.000001000.00000 98 D21 -0.02334 0.00727 0.000001000.00000 99 D22 -0.03281 0.01636 0.000001000.00000 100 D23 -0.00748 0.00200 0.000001000.00000 101 D24 -0.02150 0.00973 0.000001000.00000 102 D25 -0.03097 0.01882 0.000001000.00000 103 D26 0.01233 -0.00393 0.000001000.00000 104 D27 -0.00168 0.00379 0.000001000.00000 105 D28 -0.01115 0.01288 0.000001000.00000 106 D29 -0.15068 0.01282 0.000001000.00000 107 D30 0.06449 -0.12892 0.000001000.00000 108 D31 -0.00487 0.00254 0.000001000.00000 109 D32 0.00151 0.00631 0.000001000.00000 110 D33 -0.19751 0.12124 0.000001000.00000 111 D34 -0.19113 0.12501 0.000001000.00000 112 D35 -0.02434 0.01172 0.000001000.00000 113 D36 -0.01795 0.01549 0.000001000.00000 114 D37 0.02567 -0.01403 0.000001000.00000 115 D38 0.01732 -0.01434 0.000001000.00000 116 D39 0.00021 -0.01117 0.000001000.00000 117 D40 0.04471 -0.01249 0.000001000.00000 118 D41 0.03636 -0.01280 0.000001000.00000 119 D42 0.01925 -0.00964 0.000001000.00000 120 D43 0.04404 -0.02451 0.000001000.00000 121 D44 0.03569 -0.02482 0.000001000.00000 122 D45 0.01858 -0.02165 0.000001000.00000 123 D46 0.15597 -0.02122 0.000001000.00000 124 D47 -0.04930 0.03455 0.000001000.00000 125 D48 0.00359 -0.01222 0.000001000.00000 126 D49 -0.18520 0.11882 0.000001000.00000 127 D50 -0.03467 0.05756 0.000001000.00000 128 D51 0.01822 0.01078 0.000001000.00000 129 D52 -0.17057 0.14182 0.000001000.00000 130 D53 -0.00492 0.05033 0.000001000.00000 131 D54 -0.01625 0.01549 0.000001000.00000 132 D55 -0.01615 0.02185 0.000001000.00000 133 D56 -0.02749 -0.01299 0.000001000.00000 134 D57 0.06191 0.00609 0.000001000.00000 135 D58 0.06513 -0.00328 0.000001000.00000 136 D59 0.05998 -0.02966 0.000001000.00000 137 D60 0.20521 -0.10064 0.000001000.00000 138 D61 0.20844 -0.11001 0.000001000.00000 139 D62 0.20329 -0.13638 0.000001000.00000 140 D63 0.02064 0.02863 0.000001000.00000 141 D64 0.02386 0.01926 0.000001000.00000 142 D65 0.01871 -0.00711 0.000001000.00000 143 D66 -0.01995 -0.05730 0.000001000.00000 144 D67 -0.02554 -0.04046 0.000001000.00000 145 D68 -0.03791 -0.02034 0.000001000.00000 146 D69 -0.06544 0.01195 0.000001000.00000 147 D70 -0.05591 0.00723 0.000001000.00000 148 D71 -0.05751 -0.02214 0.000001000.00000 149 D72 -0.05917 -0.00346 0.000001000.00000 150 D73 -0.04964 -0.00818 0.000001000.00000 151 D74 -0.05124 -0.03755 0.000001000.00000 152 D75 -0.07044 -0.00342 0.000001000.00000 153 D76 -0.06091 -0.00813 0.000001000.00000 154 D77 -0.06251 -0.03750 0.000001000.00000 155 D78 0.00366 0.01854 0.000001000.00000 156 D79 0.05684 -0.03460 0.000001000.00000 157 D80 -0.11784 0.17368 0.000001000.00000 158 D81 0.00688 -0.01354 0.000001000.00000 159 D82 0.06007 -0.06668 0.000001000.00000 160 D83 -0.11461 0.14160 0.000001000.00000 161 D84 -0.00047 -0.00565 0.000001000.00000 162 D85 0.05271 -0.05879 0.000001000.00000 163 D86 -0.12197 0.14948 0.000001000.00000 164 D87 0.06590 -0.04968 0.000001000.00000 165 D88 0.08066 -0.02085 0.000001000.00000 166 D89 0.16528 -0.18037 0.000001000.00000 167 D90 0.18004 -0.15155 0.000001000.00000 168 D91 -0.01219 0.03284 0.000001000.00000 169 D92 0.00257 0.06167 0.000001000.00000 RFO step: Lambda0=4.596091359D-05 Lambda=-3.04079511D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01650736 RMS(Int)= 0.00018109 Iteration 2 RMS(Cart)= 0.00024363 RMS(Int)= 0.00007005 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66340 -0.00046 0.00000 -0.00070 -0.00069 2.66271 R2 2.66316 -0.00035 0.00000 -0.00051 -0.00050 2.66266 R3 2.30655 -0.00001 0.00000 0.00003 0.00003 2.30659 R4 2.81167 0.00096 0.00000 0.00176 0.00176 2.81343 R5 2.06466 0.00059 0.00000 0.00055 0.00055 2.06521 R6 2.66829 -0.00061 0.00000 -0.00679 -0.00684 2.66145 R7 4.06142 -0.00101 0.00000 0.02485 0.02480 4.08622 R8 2.06595 -0.00041 0.00000 -0.00064 -0.00065 2.06530 R9 2.81430 -0.00048 0.00000 0.00043 0.00043 2.81472 R10 4.08524 -0.00137 0.00000 0.00120 0.00122 4.08646 R11 4.27207 -0.00021 0.00000 -0.02077 -0.02069 4.25138 R12 2.30645 0.00012 0.00000 0.00006 0.00006 2.30650 R13 2.07943 -0.00003 0.00000 0.00041 0.00041 2.07984 R14 2.63715 -0.00119 0.00000 -0.00406 -0.00406 2.63309 R15 2.63589 0.00022 0.00000 0.00487 0.00486 2.64075 R16 2.08309 -0.00006 0.00000 0.00005 0.00005 2.08314 R17 2.82197 -0.00198 0.00000 -0.00554 -0.00560 2.81637 R18 2.12116 -0.00013 0.00000 -0.00007 -0.00007 2.12109 R19 2.12806 -0.00003 0.00000 0.00015 0.00015 2.12821 R20 2.87810 -0.00008 0.00000 -0.00007 -0.00002 2.87808 R21 2.12083 0.00002 0.00000 0.00047 0.00047 2.12130 R22 2.12818 -0.00005 0.00000 -0.00027 -0.00027 2.12790 R23 2.81754 -0.00013 0.00000 -0.00116 -0.00118 2.81637 R24 2.08308 0.00050 0.00000 0.00009 0.00009 2.08317 R25 2.63336 0.00107 0.00000 -0.00113 -0.00114 2.63222 R26 2.08016 -0.00004 0.00000 -0.00018 -0.00018 2.07998 A1 1.88475 -0.00001 0.00000 -0.00041 -0.00041 1.88434 A2 2.02881 -0.00017 0.00000 -0.00042 -0.00042 2.02839 A3 1.90310 -0.00014 0.00000 -0.00057 -0.00058 1.90252 A4 2.35115 0.00031 0.00000 0.00110 0.00109 2.35224 A5 2.09340 0.00042 0.00000 0.01059 0.01039 2.10379 A6 1.86790 -0.00023 0.00000 0.00029 0.00030 1.86820 A7 1.75637 0.00001 0.00000 -0.01656 -0.01652 1.73985 A8 2.20024 -0.00026 0.00000 0.00230 0.00215 2.20239 A9 1.55921 -0.00001 0.00000 -0.01193 -0.01183 1.54738 A10 1.87489 0.00019 0.00000 0.00355 0.00348 1.87837 A11 2.19675 -0.00007 0.00000 0.00223 0.00213 2.19888 A12 1.86554 0.00015 0.00000 0.00139 0.00139 1.86693 A13 1.87727 0.00034 0.00000 -0.00030 -0.00032 1.87695 A14 2.10708 -0.00011 0.00000 -0.00101 -0.00093 2.10615 A15 1.54057 0.00005 0.00000 0.00731 0.00730 1.54788 A16 1.76046 -0.00038 0.00000 -0.01400 -0.01398 1.74648 A17 1.84058 -0.00032 0.00000 -0.01324 -0.01335 1.82723 A18 1.90346 0.00023 0.00000 -0.00072 -0.00073 1.90273 A19 2.02837 -0.00020 0.00000 0.00003 0.00003 2.02840 A20 2.35135 -0.00003 0.00000 0.00068 0.00068 2.35203 A21 2.10764 -0.00023 0.00000 0.00015 0.00019 2.10783 A22 2.10499 -0.00031 0.00000 -0.00475 -0.00470 2.10029 A23 2.05850 0.00053 0.00000 0.00392 0.00382 2.06232 A24 1.68538 -0.00022 0.00000 0.00509 0.00515 1.69054 A25 1.71054 0.00010 0.00000 -0.00030 -0.00027 1.71028 A26 1.66083 0.00050 0.00000 -0.00042 -0.00051 1.66032 A27 2.09229 0.00015 0.00000 0.00242 0.00243 2.09472 A28 2.09427 -0.00040 0.00000 -0.00515 -0.00521 2.08906 A29 2.02881 0.00010 0.00000 0.00094 0.00097 2.02978 A30 1.92199 -0.00010 0.00000 -0.00067 -0.00072 1.92128 A31 1.87654 -0.00033 0.00000 -0.00226 -0.00220 1.87435 A32 1.97951 0.00063 0.00000 0.00304 0.00286 1.98237 A33 1.85431 0.00030 0.00000 0.00388 0.00385 1.85817 A34 1.92255 -0.00049 0.00000 -0.00271 -0.00253 1.92002 A35 1.90406 -0.00001 0.00000 -0.00118 -0.00116 1.90290 A36 1.71578 -0.00014 0.00000 0.01843 0.01832 1.73410 A37 1.92016 -0.00025 0.00000 -0.00225 -0.00209 1.91807 A38 1.90516 0.00014 0.00000 -0.00066 -0.00065 1.90452 A39 1.97771 0.00003 0.00000 0.00437 0.00407 1.98178 A40 1.85507 0.00002 0.00000 0.00188 0.00183 1.85690 A41 1.92413 -0.00013 0.00000 -0.00311 -0.00309 1.92104 A42 1.87698 0.00021 0.00000 -0.00028 -0.00012 1.87686 A43 1.63745 0.00059 0.00000 0.01388 0.01368 1.65113 A44 1.71634 0.00023 0.00000 -0.00446 -0.00448 1.71185 A45 1.70045 -0.00053 0.00000 -0.01099 -0.01085 1.68960 A46 2.02270 0.00061 0.00000 0.00676 0.00685 2.02956 A47 2.10582 -0.00101 0.00000 -0.01163 -0.01165 2.09417 A48 2.08765 0.00029 0.00000 0.00556 0.00552 2.09317 A49 2.06324 -0.00028 0.00000 0.00107 0.00096 2.06420 A50 2.10233 0.00009 0.00000 -0.00236 -0.00231 2.10002 A51 2.10457 0.00019 0.00000 0.00172 0.00178 2.10635 D1 -3.12017 -0.00001 0.00000 -0.00803 -0.00805 -3.12822 D2 0.00684 0.00019 0.00000 -0.00147 -0.00147 0.00537 D3 -0.00838 -0.00012 0.00000 -0.00142 -0.00141 -0.00979 D4 3.12818 -0.00022 0.00000 -0.00377 -0.00377 3.12440 D5 -2.66393 0.00005 0.00000 -0.02021 -0.02033 -2.68426 D6 -0.00260 -0.00019 0.00000 0.00391 0.00392 0.00132 D7 1.95378 -0.00004 0.00000 0.00116 0.00117 1.95494 D8 0.45926 0.00030 0.00000 -0.01195 -0.01205 0.44721 D9 3.12059 0.00006 0.00000 0.01217 0.01221 3.13279 D10 -1.20622 0.00020 0.00000 0.00941 0.00945 -1.19677 D11 -2.64569 0.00018 0.00000 -0.00953 -0.00956 -2.65524 D12 -0.00245 0.00011 0.00000 -0.00461 -0.00462 -0.00707 D13 1.87589 -0.00012 0.00000 -0.01996 -0.01993 1.85596 D14 -0.02223 0.00017 0.00000 0.01939 0.01935 -0.00288 D15 2.62101 0.00009 0.00000 0.02431 0.02429 2.64529 D16 -1.78383 -0.00013 0.00000 0.00896 0.00897 -1.77486 D17 1.76376 0.00018 0.00000 0.00755 0.00751 1.77127 D18 -1.87619 0.00011 0.00000 0.01247 0.01245 -1.86375 D19 0.00215 -0.00011 0.00000 -0.00288 -0.00287 -0.00072 D20 -3.07220 0.00108 0.00000 0.01872 0.01887 -3.05333 D21 1.17105 0.00030 0.00000 0.00973 0.00983 1.18088 D22 -0.94984 0.00007 0.00000 0.00780 0.00783 -0.94201 D23 1.10997 0.00065 0.00000 0.01201 0.01203 1.12200 D24 -0.92996 -0.00012 0.00000 0.00302 0.00299 -0.92697 D25 -3.05085 -0.00035 0.00000 0.00109 0.00099 -3.04986 D26 -1.12120 0.00090 0.00000 0.01336 0.01352 -1.10768 D27 3.12205 0.00012 0.00000 0.00437 0.00448 3.12653 D28 1.00116 -0.00011 0.00000 0.00244 0.00248 1.00364 D29 -1.26778 -0.00066 0.00000 0.00146 0.00147 -1.26631 D30 2.43486 -0.00064 0.00000 -0.00486 -0.00484 2.43002 D31 0.00675 0.00001 0.00000 0.00388 0.00388 0.01064 D32 -3.12848 0.00013 0.00000 0.00686 0.00688 -3.12160 D33 2.68088 -0.00006 0.00000 0.00956 0.00951 2.69039 D34 -0.45435 0.00006 0.00000 0.01253 0.01250 -0.44185 D35 -1.95312 -0.00026 0.00000 0.00944 0.00943 -1.94369 D36 1.19484 -0.00014 0.00000 0.01242 0.01242 1.20725 D37 -1.00915 0.00001 0.00000 0.00611 0.00611 -1.00303 D38 -3.12984 -0.00012 0.00000 0.00248 0.00244 -3.12740 D39 1.10339 -0.00034 0.00000 0.00166 0.00160 1.10499 D40 3.05320 -0.00001 0.00000 0.00105 0.00115 3.05435 D41 0.93251 -0.00013 0.00000 -0.00258 -0.00253 0.92999 D42 -1.11745 -0.00035 0.00000 -0.00340 -0.00337 -1.12082 D43 0.94173 0.00013 0.00000 0.00170 0.00176 0.94349 D44 -1.17895 0.00000 0.00000 -0.00194 -0.00192 -1.18087 D45 3.05427 -0.00022 0.00000 -0.00276 -0.00276 3.05151 D46 -0.31300 -0.00004 0.00000 -0.02194 -0.02203 -0.33503 D47 -1.81629 -0.00005 0.00000 -0.00597 -0.00602 -1.82231 D48 -0.01564 -0.00003 0.00000 -0.00257 -0.00252 -0.01816 D49 2.72433 -0.00042 0.00000 -0.00744 -0.00738 2.71694 D50 1.16013 -0.00021 0.00000 -0.01108 -0.01111 1.14902 D51 2.96078 -0.00020 0.00000 -0.00768 -0.00761 2.95317 D52 -0.58244 -0.00058 0.00000 -0.01255 -0.01247 -0.59491 D53 2.95449 0.00004 0.00000 0.01761 0.01763 2.97212 D54 -0.01528 0.00000 0.00000 0.01460 0.01464 -0.00064 D55 -0.02219 0.00019 0.00000 0.02223 0.02222 0.00003 D56 -2.99195 0.00015 0.00000 0.01922 0.01922 -2.97273 D57 1.00734 0.00011 0.00000 -0.02708 -0.02701 0.98032 D58 3.02047 0.00023 0.00000 -0.02408 -0.02403 2.99644 D59 -1.15611 0.00038 0.00000 -0.02524 -0.02523 -1.18134 D60 2.76386 0.00008 0.00000 -0.02241 -0.02234 2.74152 D61 -1.50619 0.00020 0.00000 -0.01941 -0.01936 -1.52555 D62 0.60041 0.00034 0.00000 -0.02056 -0.02055 0.57986 D63 -0.76526 -0.00028 0.00000 -0.02671 -0.02663 -0.79189 D64 1.24787 -0.00016 0.00000 -0.02371 -0.02365 1.22422 D65 -2.92871 -0.00001 0.00000 -0.02486 -0.02485 -2.95355 D66 -0.62238 0.00011 0.00000 0.02082 0.02100 -0.60138 D67 -2.64950 0.00039 0.00000 0.02168 0.02183 -2.62768 D68 1.57371 0.00049 0.00000 0.02230 0.02234 1.59606 D69 2.10493 -0.00001 0.00000 0.03564 0.03565 2.14058 D70 -2.14901 -0.00006 0.00000 0.03624 0.03630 -2.11271 D71 -0.05786 0.00032 0.00000 0.03826 0.03834 -0.01953 D72 -0.05821 0.00004 0.00000 0.03637 0.03644 -0.02177 D73 1.97103 -0.00001 0.00000 0.03698 0.03709 2.00813 D74 -2.22101 0.00038 0.00000 0.03899 0.03913 -2.18187 D75 -2.08726 -0.00004 0.00000 0.03391 0.03390 -2.05336 D76 -0.05802 -0.00008 0.00000 0.03452 0.03455 -0.02347 D77 2.03313 0.00030 0.00000 0.03653 0.03659 2.06972 D78 1.24343 -0.00094 0.00000 -0.03671 -0.03667 1.20676 D79 3.00943 -0.00027 0.00000 -0.03356 -0.03351 2.97592 D80 -0.51873 -0.00049 0.00000 -0.03021 -0.03011 -0.54883 D81 -0.91720 -0.00053 0.00000 -0.03457 -0.03453 -0.95173 D82 0.84880 0.00014 0.00000 -0.03142 -0.03137 0.81744 D83 -2.67936 -0.00008 0.00000 -0.02807 -0.02796 -2.70732 D84 -2.93259 -0.00060 0.00000 -0.03501 -0.03502 -2.96761 D85 -1.16659 0.00006 0.00000 -0.03186 -0.03186 -1.19844 D86 1.58844 -0.00015 0.00000 -0.02851 -0.02845 1.55998 D87 -1.13929 0.00002 0.00000 -0.00937 -0.00934 -1.14863 D88 1.83024 0.00005 0.00000 -0.00678 -0.00675 1.82350 D89 0.58750 0.00016 0.00000 -0.00238 -0.00242 0.58507 D90 -2.72615 0.00019 0.00000 0.00022 0.00017 -2.72598 D91 -2.95486 -0.00001 0.00000 0.00116 0.00120 -2.95366 D92 0.01467 0.00002 0.00000 0.00376 0.00380 0.01847 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.082920 0.001800 NO RMS Displacement 0.016477 0.001200 NO Predicted change in Energy=-1.346219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.352672 1.025330 -2.932739 2 6 0 -2.647631 1.648350 -1.703818 3 8 0 -3.151221 2.758296 -1.769108 4 6 0 -2.257155 0.737779 -0.592545 5 1 0 -2.754363 0.801780 0.378557 6 6 0 -1.727505 -0.427313 -1.180395 7 1 0 -1.738965 -1.429133 -0.743722 8 6 0 -1.799827 -0.240899 -2.656400 9 8 0 -1.503829 -0.922956 -3.624349 10 6 0 0.642190 0.836755 -1.532892 11 1 0 1.077875 0.873798 -2.542911 12 6 0 0.416033 -0.382987 -0.898408 13 1 0 0.658072 -1.326413 -1.414688 14 6 0 0.355902 -0.441193 0.589599 15 1 0 -0.223432 -1.345159 0.916822 16 1 0 1.408504 -0.584018 0.963713 17 6 0 -0.231191 0.812191 1.225146 18 1 0 -1.120337 0.540879 1.854359 19 1 0 0.528178 1.261252 1.924904 20 6 0 -0.606034 1.861814 0.235726 21 1 0 -1.181280 2.717391 0.625968 22 6 0 0.115740 1.991794 -0.948483 23 1 0 0.133248 2.947867 -1.493563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.409043 0.000000 3 O 2.234926 1.220593 0.000000 4 C 2.359728 1.488804 2.503227 0.000000 5 H 3.343054 2.250413 2.932221 1.092864 0.000000 6 C 2.360448 2.330017 3.538596 1.408380 2.235047 7 H 3.345567 3.349382 4.536568 2.233133 2.695833 8 C 1.409019 2.279352 3.407158 2.329476 3.348027 9 O 2.234877 3.407101 4.439306 3.537990 4.534513 10 C 3.311243 3.392760 4.258883 3.049631 3.897619 11 H 3.455948 3.896588 4.694184 3.865857 4.819358 12 C 3.713163 3.763117 4.832296 2.914722 3.617419 13 H 4.110931 4.456510 5.596533 3.665427 4.403368 14 C 4.679095 4.318236 5.300957 3.100888 3.356080 15 H 4.997199 4.658926 5.711788 3.279154 3.362245 16 H 5.649671 5.343353 6.279369 4.195968 4.426320 17 C 4.672699 3.888080 4.612966 2.722878 2.661431 18 H 4.966856 4.027374 4.708603 2.705267 2.217229 19 H 5.652579 4.837689 5.424467 3.790733 3.657510 20 C 3.713438 2.824096 3.361699 2.162334 2.399873 21 H 4.110915 2.953123 3.101407 2.561473 2.491058 22 C 3.311251 2.885257 3.454561 2.707375 3.378559 23 H 3.456469 3.076726 3.301455 3.377921 4.055714 6 7 8 9 10 6 C 0.000000 7 H 1.092912 0.000000 8 C 1.489488 2.252541 0.000000 9 O 2.503719 2.934198 1.220550 0.000000 10 C 2.708797 3.380376 2.896042 3.475079 0.000000 11 H 3.379275 4.058960 3.088138 3.326113 1.100606 12 C 2.162461 2.400493 2.832095 3.377601 1.393373 13 H 2.560128 2.491292 2.959976 3.117563 2.166454 14 C 2.733799 2.672497 3.901769 4.631204 2.494009 15 H 2.739160 2.249733 4.058612 4.737078 3.392809 16 H 3.802146 3.679147 4.849365 5.444895 2.973024 17 C 3.092241 3.342657 4.316945 5.305464 2.893124 18 H 3.242805 3.318686 4.628157 5.683848 3.829819 19 H 4.193118 4.415844 5.353916 6.300320 3.485620 20 C 2.916024 3.615686 3.769740 4.843672 2.395165 21 H 3.667489 4.402355 4.461841 5.605476 3.394482 22 C 3.050151 3.896742 3.401661 4.275398 1.397425 23 H 3.866823 4.819292 3.906047 4.712063 2.171949 11 12 13 14 15 11 H 0.000000 12 C 2.173001 0.000000 13 H 2.507997 1.102352 0.000000 14 C 3.473192 1.490359 2.211806 0.000000 15 H 4.311255 2.151686 2.492657 1.122434 0.000000 16 H 3.811949 2.119648 2.602132 1.126202 1.801319 17 C 3.989449 2.521276 3.511857 1.523014 2.179285 18 H 4.927368 3.285071 4.163675 2.177927 2.289226 19 H 4.518148 3.269127 4.226790 2.170493 2.893878 20 C 3.395960 2.714776 3.806129 2.520791 3.300750 21 H 4.306322 3.806242 4.888747 3.512963 4.184063 22 C 2.172054 2.394215 3.394403 2.888391 3.837924 23 H 2.509027 3.395403 4.307103 3.984328 4.936319 16 17 18 19 20 16 H 0.000000 17 C 2.169412 0.000000 18 H 2.907521 1.122541 0.000000 19 H 2.259178 1.126037 1.800421 0.000000 20 C 3.251218 1.490358 2.151593 2.121423 0.000000 21 H 4.209556 2.211667 2.499973 2.594191 1.102366 22 C 3.458691 2.497296 3.389538 2.993351 1.392912 23 H 4.487616 3.476392 4.309715 3.832304 2.171747 21 22 23 21 H 0.000000 22 C 2.165098 0.000000 23 H 2.504698 1.100679 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 8 0 -2.153871 -0.006408 0.218307 2 6 0 -1.459714 -1.142427 -0.243224 3 8 0 -1.933922 -2.224974 0.061841 4 6 0 -0.275970 -0.700581 -1.030664 5 1 0 0.144118 -1.342328 -1.809149 6 6 0 -0.279676 0.707788 -1.026294 7 1 0 0.140354 1.353492 -1.801599 8 6 0 -1.472271 1.136891 -0.243887 9 8 0 -1.960624 2.214249 0.057030 10 6 0 0.843079 0.695684 1.438834 11 1 0 0.344605 1.246637 2.250811 12 6 0 1.297907 1.359575 0.301352 13 1 0 1.145033 2.446471 0.199039 14 6 0 2.403340 0.769436 -0.505446 15 1 0 2.368647 1.165965 -1.554931 16 1 0 3.373617 1.128462 -0.060481 17 6 0 2.398707 -0.753466 -0.523347 18 1 0 2.338703 -1.122909 -1.581652 19 1 0 3.376130 -1.130167 -0.110187 20 6 0 1.305197 -1.355172 0.291118 21 1 0 1.157493 -2.442234 0.182998 22 6 0 0.847127 -0.701722 1.432774 23 1 0 0.352279 -1.262356 2.240430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575212 0.8589547 0.6514959 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 468.6742245143 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002885 0.001120 -0.003823 Ang= -0.56 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) = -0.514882569939E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 8 0.000097949 -0.000041296 0.000023270 2 6 -0.000468962 -0.000095076 -0.000265085 3 8 -0.000025635 0.000006492 -0.000030143 4 6 0.000276441 0.000402598 0.000078950 5 1 -0.000066828 -0.000015041 -0.000004520 6 6 -0.000041955 0.000025742 0.000144071 7 1 0.000110070 -0.000085821 -0.000195538 8 6 0.000244403 -0.000013517 0.000190870 9 8 -0.000019185 -0.000004955 0.000025748 10 6 -0.000428109 0.000054209 -0.000034347 11 1 -0.000046014 -0.000007502 0.000007115 12 6 0.000340018 0.000291585 -0.000173877 13 1 -0.000046036 0.000043153 -0.000008549 14 6 -0.000190822 -0.000229078 0.000141427 15 1 -0.000087200 0.000140224 0.000018364 16 1 -0.000008638 -0.000095479 0.000007931 17 6 0.000002502 -0.000175113 0.000194313 18 1 0.000024356 0.000056988 0.000082529 19 1 0.000080270 -0.000014549 -0.000082264 20 6 -0.000015703 -0.000129938 0.000080012 21 1 -0.000045423 -0.000026043 0.000045792 22 6 0.000273435 -0.000079100 -0.000226000 23 1 0.000041065 -0.000008483 -0.000020067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468962 RMS 0.000150644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258793 RMS 0.000079239 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 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05449 0.00238 0.00619 0.01086 0.01247 Eigenvalues --- 0.01356 0.01411 0.01653 0.02056 0.02191 Eigenvalues --- 0.02280 0.02559 0.02644 0.03121 0.03558 Eigenvalues --- 0.03751 0.03845 0.03966 0.04046 0.04281 Eigenvalues --- 0.04978 0.05139 0.05474 0.05717 0.06304 Eigenvalues --- 0.07199 0.07710 0.08518 0.10466 0.10817 Eigenvalues --- 0.11153 0.11205 0.11274 0.13309 0.14172 Eigenvalues --- 0.15378 0.15595 0.17680 0.22563 0.26971 Eigenvalues --- 0.28804 0.30051 0.31709 0.32102 0.32280 Eigenvalues --- 0.33242 0.34372 0.34599 0.34858 0.35718 Eigenvalues --- 0.36070 0.36629 0.38513 0.38743 0.40161 Eigenvalues --- 0.41519 0.44009 0.50874 0.54963 0.57965 Eigenvalues --- 0.69278 1.17659 1.187531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D89 D80 D15 1 0.54772 0.38351 -0.18024 0.17445 0.16653 D11 D90 D86 D8 D83 1 -0.15810 -0.15264 0.15024 -0.14436 0.14254 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00018 0.01248 -0.00014 -0.05449 2 R2 -0.00029 0.00945 0.00012 0.00238 3 R3 0.00081 0.00020 -0.00009 0.00619 4 R4 0.00486 -0.02702 -0.00003 0.01086 5 R5 0.01125 -0.02015 -0.00003 0.01247 6 R6 0.05958 -0.13229 0.00003 0.01356 7 R7 -0.21801 0.54772 0.00001 0.01411 8 R8 0.00832 -0.00688 -0.00006 0.01653 9 R9 0.00398 0.00925 -0.00011 0.02056 10 R10 -0.23845 0.38351 -0.00008 0.02191 11 R11 0.31425 0.07457 -0.00011 0.02280 12 R12 0.00081 -0.00217 0.00002 0.02559 13 R13 -0.00232 0.00105 0.00005 0.02644 14 R14 0.05436 -0.09629 -0.00004 0.03121 15 R15 -0.03387 0.09828 -0.00005 0.03558 16 R16 0.00649 0.00076 -0.00007 0.03751 17 R17 0.01597 -0.01207 0.00001 0.03845 18 R18 -0.00304 -0.00368 0.00004 0.03966 19 R19 -0.00182 0.00193 -0.00002 0.04046 20 R20 0.00545 0.01337 0.00000 0.04281 21 R21 -0.00145 -0.00108 -0.00002 0.04978 22 R22 -0.00249 0.00473 -0.00010 0.05139 23 R23 0.02220 -0.03437 0.00001 0.05474 24 R24 0.00649 -0.00754 0.00003 0.05717 25 R25 0.05541 -0.13407 -0.00034 0.06304 26 R26 -0.00234 0.00397 0.00017 0.07199 27 A1 0.00865 -0.01174 -0.00003 0.07710 28 A2 -0.00171 0.00535 0.00004 0.08518 29 A3 0.00531 -0.01969 -0.00004 0.10466 30 A4 -0.00364 0.01428 0.00007 0.10817 31 A5 -0.02679 0.01856 0.00006 0.11153 32 A6 -0.01040 0.03817 0.00007 0.11205 33 A7 0.07643 -0.09513 0.00006 0.11274 34 A8 -0.05355 0.03484 0.00014 0.13309 35 A9 0.09787 -0.07170 0.00005 0.14172 36 A10 0.00661 -0.02147 0.00014 0.15378 37 A11 -0.05673 0.02107 -0.00018 0.15595 38 A12 -0.00769 0.01256 -0.00030 0.17680 39 A13 -0.00598 0.01184 -0.00003 0.22563 40 A14 -0.02687 0.02563 0.00014 0.26971 41 A15 0.11509 -0.06330 -0.00016 0.28804 42 A16 0.06864 -0.06607 0.00002 0.30051 43 A17 -0.07674 0.03493 -0.00011 0.31709 44 A18 0.00420 -0.01916 0.00001 0.32102 45 A19 -0.00112 0.00703 -0.00020 0.32280 46 A20 -0.00312 0.01211 0.00004 0.33242 47 A21 -0.00583 0.02072 -0.00007 0.34372 48 A22 0.02795 -0.03510 -0.00003 0.34599 49 A23 -0.02063 0.01820 -0.00009 0.34858 50 A24 0.09208 -0.07653 0.00008 0.35718 51 A25 -0.00365 -0.00438 -0.00003 0.36070 52 A26 0.07949 -0.03594 -0.00004 0.36629 53 A27 -0.01281 0.01915 0.00023 0.38513 54 A28 -0.05482 0.02319 -0.00021 0.38743 55 A29 0.00082 0.00425 0.00009 0.40161 56 A30 -0.00125 -0.01316 0.00027 0.41519 57 A31 0.00434 -0.01104 0.00019 0.44009 58 A32 -0.02044 0.02475 -0.00037 0.50874 59 A33 0.00087 0.00281 0.00017 0.54963 60 A34 0.01397 0.02186 -0.00032 0.57965 61 A35 0.00360 -0.02774 0.00010 0.69278 62 A36 -0.06449 0.04256 -0.00008 1.17659 63 A37 0.00778 0.00760 0.00002 1.18753 64 A38 0.00183 -0.01626 0.000001000.00000 65 A39 -0.01759 0.02025 0.000001000.00000 66 A40 0.00318 0.00045 0.000001000.00000 67 A41 -0.00025 0.00935 0.000001000.00000 68 A42 0.00631 -0.02366 0.000001000.00000 69 A43 0.04649 -0.06507 0.000001000.00000 70 A44 0.02318 -0.01855 0.000001000.00000 71 A45 0.08714 -0.10517 0.000001000.00000 72 A46 0.00033 0.00719 0.000001000.00000 73 A47 -0.04453 0.04648 0.000001000.00000 74 A48 -0.01684 0.01979 0.000001000.00000 75 A49 -0.01984 0.03449 0.000001000.00000 76 A50 0.02727 -0.04453 0.000001000.00000 77 A51 -0.00599 0.01484 0.000001000.00000 78 D1 -0.00204 -0.04549 0.000001000.00000 79 D2 -0.00547 -0.05124 0.000001000.00000 80 D3 0.00630 0.03306 0.000001000.00000 81 D4 0.00150 0.03074 0.000001000.00000 82 D5 0.19290 -0.13697 0.000001000.00000 83 D6 0.00240 0.05081 0.000001000.00000 84 D7 0.03691 0.00117 0.000001000.00000 85 D8 0.18859 -0.14436 0.000001000.00000 86 D9 -0.00190 0.04342 0.000001000.00000 87 D10 0.03261 -0.00622 0.000001000.00000 88 D11 0.19385 -0.15810 0.000001000.00000 89 D12 0.00150 -0.02955 0.000001000.00000 90 D13 0.07316 -0.09384 0.000001000.00000 91 D14 -0.00048 0.03798 0.000001000.00000 92 D15 -0.19283 0.16653 0.000001000.00000 93 D16 -0.12116 0.10225 0.000001000.00000 94 D17 0.10932 -0.05805 0.000001000.00000 95 D18 -0.08303 0.07050 0.000001000.00000 96 D19 -0.01136 0.00622 0.000001000.00000 97 D20 -0.01059 -0.00383 0.000001000.00000 98 D21 -0.02411 0.00499 0.000001000.00000 99 D22 -0.03290 0.01400 0.000001000.00000 100 D23 -0.00710 -0.00239 0.000001000.00000 101 D24 -0.02062 0.00642 0.000001000.00000 102 D25 -0.02941 0.01543 0.000001000.00000 103 D26 0.01129 -0.00757 0.000001000.00000 104 D27 -0.00223 0.00124 0.000001000.00000 105 D28 -0.01101 0.01025 0.000001000.00000 106 D29 -0.15030 0.01473 0.000001000.00000 107 D30 0.06290 -0.12634 0.000001000.00000 108 D31 -0.00491 -0.00100 0.000001000.00000 109 D32 0.00113 0.00202 0.000001000.00000 110 D33 -0.19550 0.11803 0.000001000.00000 111 D34 -0.18946 0.12104 0.000001000.00000 112 D35 -0.02345 0.00860 0.000001000.00000 113 D36 -0.01741 0.01161 0.000001000.00000 114 D37 0.02555 -0.01705 0.000001000.00000 115 D38 0.01760 -0.01755 0.000001000.00000 116 D39 0.00110 -0.01377 0.000001000.00000 117 D40 0.04370 -0.01801 0.000001000.00000 118 D41 0.03575 -0.01851 0.000001000.00000 119 D42 0.01925 -0.01473 0.000001000.00000 120 D43 0.04337 -0.02663 0.000001000.00000 121 D44 0.03542 -0.02713 0.000001000.00000 122 D45 0.01892 -0.02335 0.000001000.00000 123 D46 0.15908 -0.02514 0.000001000.00000 124 D47 -0.04636 0.03643 0.000001000.00000 125 D48 0.00330 -0.01140 0.000001000.00000 126 D49 -0.18264 0.11934 0.000001000.00000 127 D50 -0.03371 0.05829 0.000001000.00000 128 D51 0.01595 0.01046 0.000001000.00000 129 D52 -0.16999 0.14119 0.000001000.00000 130 D53 -0.00956 0.05077 0.000001000.00000 131 D54 -0.01840 0.01734 0.000001000.00000 132 D55 -0.01876 0.02340 0.000001000.00000 133 D56 -0.02760 -0.01004 0.000001000.00000 134 D57 0.06434 0.00822 0.000001000.00000 135 D58 0.06712 -0.00143 0.000001000.00000 136 D59 0.06193 -0.02852 0.000001000.00000 137 D60 0.20846 -0.09804 0.000001000.00000 138 D61 0.21124 -0.10769 0.000001000.00000 139 D62 0.20604 -0.13478 0.000001000.00000 140 D63 0.02676 0.03115 0.000001000.00000 141 D64 0.02954 0.02150 0.000001000.00000 142 D65 0.02434 -0.00559 0.000001000.00000 143 D66 -0.02484 -0.05640 0.000001000.00000 144 D67 -0.02981 -0.03824 0.000001000.00000 145 D68 -0.04196 -0.01843 0.000001000.00000 146 D69 -0.07023 0.01021 0.000001000.00000 147 D70 -0.06095 0.00571 0.000001000.00000 148 D71 -0.06309 -0.02258 0.000001000.00000 149 D72 -0.06439 -0.00746 0.000001000.00000 150 D73 -0.05510 -0.01197 0.000001000.00000 151 D74 -0.05725 -0.04026 0.000001000.00000 152 D75 -0.07542 -0.00719 0.000001000.00000 153 D76 -0.06613 -0.01170 0.000001000.00000 154 D77 -0.06828 -0.03999 0.000001000.00000 155 D78 0.00761 0.02104 0.000001000.00000 156 D79 0.05803 -0.03245 0.000001000.00000 157 D80 -0.11389 0.17445 0.000001000.00000 158 D81 0.01041 -0.01088 0.000001000.00000 159 D82 0.06084 -0.06436 0.000001000.00000 160 D83 -0.11108 0.14254 0.000001000.00000 161 D84 0.00326 -0.00317 0.000001000.00000 162 D85 0.05368 -0.05666 0.000001000.00000 163 D86 -0.11824 0.15024 0.000001000.00000 164 D87 0.06705 -0.05027 0.000001000.00000 165 D88 0.07926 -0.02267 0.000001000.00000 166 D89 0.16470 -0.18024 0.000001000.00000 167 D90 0.17692 -0.15264 0.000001000.00000 168 D91 -0.01005 0.03176 0.000001000.00000 169 D92 0.00216 0.05937 0.000001000.00000 RFO step: Lambda0=3.626817352D-07 Lambda=-1.52739075D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00433111 RMS(Int)= 0.00001366 Iteration 2 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66271 -0.00002 0.00000 -0.00029 -0.00029 2.66242 R2 2.66266 -0.00005 0.00000 0.00011 0.00011 2.66277 R3 2.30659 0.00002 0.00000 -0.00006 -0.00006 2.30653 R4 2.81343 0.00025 0.00000 0.00100 0.00100 2.81444 R5 2.06521 0.00003 0.00000 0.00009 0.00009 2.06530 R6 2.66145 0.00012 0.00000 -0.00027 -0.00027 2.66119 R7 4.08622 0.00005 0.00000 -0.00090 -0.00090 4.08532 R8 2.06530 -0.00001 0.00000 -0.00012 -0.00013 2.06518 R9 2.81472 -0.00022 0.00000 -0.00034 -0.00034 2.81439 R10 4.08646 -0.00016 0.00000 0.00293 0.00294 4.08940 R11 4.25138 -0.00006 0.00000 -0.00794 -0.00794 4.24344 R12 2.30650 -0.00002 0.00000 0.00001 0.00001 2.30652 R13 2.07984 -0.00002 0.00000 0.00000 0.00000 2.07985 R14 2.63309 -0.00014 0.00000 -0.00082 -0.00082 2.63227 R15 2.64075 -0.00025 0.00000 0.00015 0.00016 2.64091 R16 2.08314 -0.00004 0.00000 -0.00002 -0.00002 2.08312 R17 2.81637 0.00022 0.00000 0.00093 0.00092 2.81729 R18 2.12109 -0.00009 0.00000 -0.00028 -0.00028 2.12082 R19 2.12821 0.00001 0.00000 0.00005 0.00005 2.12826 R20 2.87808 -0.00003 0.00000 0.00006 0.00006 2.87814 R21 2.12130 0.00001 0.00000 -0.00019 -0.00019 2.12111 R22 2.12790 0.00000 0.00000 0.00004 0.00004 2.12794 R23 2.81637 0.00019 0.00000 0.00072 0.00072 2.81709 R24 2.08317 0.00002 0.00000 0.00014 0.00014 2.08331 R25 2.63222 0.00024 0.00000 -0.00013 -0.00013 2.63209 R26 2.07998 0.00000 0.00000 -0.00014 -0.00014 2.07984 A1 1.88434 0.00004 0.00000 0.00000 0.00000 1.88434 A2 2.02839 0.00000 0.00000 0.00014 0.00014 2.02853 A3 1.90252 -0.00007 0.00000 0.00017 0.00017 1.90269 A4 2.35224 0.00007 0.00000 -0.00029 -0.00029 2.35195 A5 2.10379 0.00001 0.00000 -0.00005 -0.00005 2.10374 A6 1.86820 -0.00008 0.00000 -0.00066 -0.00066 1.86755 A7 1.73985 0.00026 0.00000 -0.00172 -0.00172 1.73813 A8 2.20239 0.00000 0.00000 0.00056 0.00056 2.20295 A9 1.54738 0.00004 0.00000 0.00114 0.00114 1.54852 A10 1.87837 -0.00015 0.00000 0.00068 0.00068 1.87905 A11 2.19888 0.00010 0.00000 0.00358 0.00358 2.20245 A12 1.86693 0.00003 0.00000 0.00063 0.00063 1.86756 A13 1.87695 0.00009 0.00000 -0.00127 -0.00127 1.87568 A14 2.10615 -0.00012 0.00000 -0.00408 -0.00407 2.10208 A15 1.54788 -0.00004 0.00000 0.00318 0.00317 1.55105 A16 1.74648 -0.00009 0.00000 -0.00312 -0.00311 1.74337 A17 1.82723 0.00005 0.00000 -0.00528 -0.00529 1.82194 A18 1.90273 0.00008 0.00000 -0.00014 -0.00014 1.90259 A19 2.02840 -0.00002 0.00000 -0.00005 -0.00005 2.02835 A20 2.35203 -0.00005 0.00000 0.00019 0.00019 2.35221 A21 2.10783 -0.00001 0.00000 -0.00024 -0.00024 2.10760 A22 2.10029 -0.00001 0.00000 0.00002 0.00003 2.10031 A23 2.06232 0.00003 0.00000 0.00021 0.00020 2.06252 A24 1.69054 -0.00004 0.00000 -0.00144 -0.00143 1.68911 A25 1.71028 -0.00003 0.00000 -0.00030 -0.00030 1.70998 A26 1.66032 -0.00002 0.00000 -0.00364 -0.00365 1.65667 A27 2.09472 -0.00003 0.00000 -0.00064 -0.00065 2.09407 A28 2.08906 0.00013 0.00000 0.00390 0.00389 2.09295 A29 2.02978 -0.00006 0.00000 -0.00112 -0.00113 2.02866 A30 1.92128 0.00004 0.00000 0.00150 0.00150 1.92277 A31 1.87435 0.00000 0.00000 -0.00061 -0.00059 1.87376 A32 1.98237 -0.00003 0.00000 -0.00066 -0.00068 1.98169 A33 1.85817 -0.00002 0.00000 -0.00032 -0.00033 1.85784 A34 1.92002 0.00001 0.00000 -0.00015 -0.00014 1.91988 A35 1.90290 0.00000 0.00000 0.00023 0.00023 1.90313 A36 1.73410 -0.00004 0.00000 0.00542 0.00541 1.73951 A37 1.91807 0.00008 0.00000 0.00143 0.00143 1.91950 A38 1.90452 -0.00004 0.00000 -0.00111 -0.00110 1.90341 A39 1.98178 -0.00007 0.00000 -0.00025 -0.00027 1.98151 A40 1.85690 -0.00001 0.00000 0.00073 0.00073 1.85763 A41 1.92104 0.00000 0.00000 -0.00050 -0.00049 1.92054 A42 1.87686 0.00004 0.00000 -0.00029 -0.00028 1.87658 A43 1.65113 0.00008 0.00000 0.00246 0.00245 1.65358 A44 1.71185 -0.00001 0.00000 -0.00085 -0.00085 1.71101 A45 1.68960 -0.00007 0.00000 -0.00231 -0.00230 1.68730 A46 2.02956 -0.00002 0.00000 -0.00095 -0.00094 2.02861 A47 2.09417 0.00003 0.00000 0.00134 0.00134 2.09551 A48 2.09317 0.00000 0.00000 -0.00009 -0.00009 2.09308 A49 2.06420 -0.00001 0.00000 -0.00091 -0.00091 2.06329 A50 2.10002 -0.00003 0.00000 0.00037 0.00037 2.10038 A51 2.10635 0.00004 0.00000 0.00039 0.00039 2.10674 D1 -3.12822 -0.00001 0.00000 -0.00122 -0.00121 -3.12943 D2 0.00537 0.00008 0.00000 0.00089 0.00089 0.00626 D3 -0.00979 0.00002 0.00000 -0.00028 -0.00028 -0.01007 D4 3.12440 -0.00007 0.00000 -0.00027 -0.00027 3.12413 D5 -2.68426 -0.00002 0.00000 -0.00104 -0.00103 -2.68529 D6 0.00132 -0.00014 0.00000 -0.00119 -0.00119 0.00013 D7 1.95494 -0.00022 0.00000 -0.00133 -0.00133 1.95361 D8 0.44721 0.00010 0.00000 0.00163 0.00163 0.44884 D9 3.13279 -0.00003 0.00000 0.00148 0.00148 3.13427 D10 -1.19677 -0.00011 0.00000 0.00134 0.00134 -1.19543 D11 -2.65524 0.00016 0.00000 0.00207 0.00207 -2.65317 D12 -0.00707 0.00015 0.00000 0.00098 0.00098 -0.00610 D13 1.85596 0.00010 0.00000 -0.00280 -0.00279 1.85316 D14 -0.00288 0.00002 0.00000 0.00167 0.00167 -0.00121 D15 2.64529 0.00001 0.00000 0.00057 0.00057 2.64587 D16 -1.77486 -0.00003 0.00000 -0.00320 -0.00319 -1.77806 D17 1.77127 -0.00004 0.00000 0.00401 0.00400 1.77527 D18 -1.86375 -0.00005 0.00000 0.00291 0.00291 -1.86084 D19 -0.00072 -0.00010 0.00000 -0.00086 -0.00086 -0.00158 D20 -3.05333 0.00004 0.00000 0.00224 0.00225 -3.05109 D21 1.18088 0.00005 0.00000 0.00285 0.00286 1.18373 D22 -0.94201 0.00008 0.00000 0.00369 0.00369 -0.93832 D23 1.12200 0.00001 0.00000 0.00221 0.00222 1.12422 D24 -0.92697 0.00002 0.00000 0.00283 0.00283 -0.92414 D25 -3.04986 0.00004 0.00000 0.00366 0.00366 -3.04620 D26 -1.10768 0.00002 0.00000 0.00103 0.00104 -1.10665 D27 3.12653 0.00003 0.00000 0.00164 0.00165 3.12818 D28 1.00364 0.00005 0.00000 0.00248 0.00248 1.00612 D29 -1.26631 -0.00001 0.00000 0.00241 0.00239 -1.26392 D30 2.43002 -0.00004 0.00000 0.00205 0.00204 2.43206 D31 0.01064 -0.00011 0.00000 -0.00046 -0.00046 0.01018 D32 -3.12160 0.00000 0.00000 -0.00047 -0.00047 -3.12208 D33 2.69039 -0.00005 0.00000 0.00102 0.00102 2.69141 D34 -0.44185 0.00006 0.00000 0.00101 0.00101 -0.44085 D35 -1.94369 -0.00018 0.00000 0.00197 0.00198 -1.94172 D36 1.20725 -0.00007 0.00000 0.00196 0.00196 1.20922 D37 -1.00303 0.00001 0.00000 -0.00019 -0.00020 -1.00323 D38 -3.12740 0.00006 0.00000 0.00088 0.00088 -3.12651 D39 1.10499 0.00013 0.00000 0.00283 0.00283 1.10782 D40 3.05435 -0.00010 0.00000 -0.00496 -0.00496 3.04939 D41 0.92999 -0.00005 0.00000 -0.00389 -0.00388 0.92610 D42 -1.12082 0.00002 0.00000 -0.00194 -0.00194 -1.12275 D43 0.94349 0.00004 0.00000 -0.00118 -0.00118 0.94232 D44 -1.18087 0.00008 0.00000 -0.00010 -0.00010 -1.18097 D45 3.05151 0.00015 0.00000 0.00185 0.00185 3.05336 D46 -0.33503 -0.00009 0.00000 -0.00825 -0.00825 -0.34328 D47 -1.82231 0.00003 0.00000 0.00010 0.00010 -1.82221 D48 -0.01816 -0.00004 0.00000 -0.00131 -0.00131 -0.01947 D49 2.71694 0.00005 0.00000 0.00437 0.00438 2.72132 D50 1.14902 0.00010 0.00000 0.00001 0.00000 1.14902 D51 2.95317 0.00003 0.00000 -0.00140 -0.00140 2.95177 D52 -0.59491 0.00012 0.00000 0.00427 0.00428 -0.59063 D53 2.97212 -0.00002 0.00000 0.00199 0.00199 2.97412 D54 -0.00064 -0.00001 0.00000 0.00300 0.00300 0.00236 D55 0.00003 -0.00008 0.00000 0.00211 0.00212 0.00215 D56 -2.97273 -0.00008 0.00000 0.00312 0.00312 -2.96961 D57 0.98032 -0.00003 0.00000 -0.00805 -0.00804 0.97228 D58 2.99644 -0.00003 0.00000 -0.00799 -0.00798 2.98846 D59 -1.18134 -0.00005 0.00000 -0.00852 -0.00852 -1.18986 D60 2.74152 -0.00006 0.00000 -0.01112 -0.01113 2.73040 D61 -1.52555 -0.00007 0.00000 -0.01106 -0.01106 -1.53662 D62 0.57986 -0.00009 0.00000 -0.01160 -0.01160 0.56826 D63 -0.79189 0.00003 0.00000 -0.00560 -0.00559 -0.79749 D64 1.22422 0.00002 0.00000 -0.00553 -0.00553 1.21869 D65 -2.95355 0.00000 0.00000 -0.00607 -0.00607 -2.95963 D66 -0.60138 0.00008 0.00000 0.00557 0.00560 -0.59578 D67 -2.62768 0.00008 0.00000 0.00570 0.00571 -2.62196 D68 1.59606 0.00008 0.00000 0.00569 0.00570 1.60176 D69 2.14058 0.00005 0.00000 0.01196 0.01195 2.15253 D70 -2.11271 0.00007 0.00000 0.01301 0.01301 -2.09971 D71 -0.01953 0.00005 0.00000 0.01170 0.01170 -0.00783 D72 -0.02177 0.00001 0.00000 0.01058 0.01059 -0.01118 D73 2.00813 0.00003 0.00000 0.01164 0.01164 2.01977 D74 -2.18187 0.00001 0.00000 0.01033 0.01033 -2.17154 D75 -2.05336 0.00003 0.00000 0.01093 0.01093 -2.04243 D76 -0.02347 0.00004 0.00000 0.01198 0.01198 -0.01148 D77 2.06972 0.00002 0.00000 0.01067 0.01067 2.08040 D78 1.20676 0.00001 0.00000 -0.00697 -0.00696 1.19979 D79 2.97592 0.00003 0.00000 -0.00682 -0.00682 2.96911 D80 -0.54883 0.00004 0.00000 -0.00600 -0.00600 -0.55484 D81 -0.95173 -0.00004 0.00000 -0.00827 -0.00827 -0.96000 D82 0.81744 -0.00002 0.00000 -0.00812 -0.00812 0.80931 D83 -2.70732 -0.00001 0.00000 -0.00731 -0.00731 -2.71463 D84 -2.96761 -0.00006 0.00000 -0.00872 -0.00872 -2.97633 D85 -1.19844 -0.00004 0.00000 -0.00857 -0.00857 -1.20701 D86 1.55998 -0.00003 0.00000 -0.00775 -0.00776 1.55223 D87 -1.14863 -0.00004 0.00000 -0.00336 -0.00336 -1.15198 D88 1.82350 -0.00005 0.00000 -0.00437 -0.00437 1.81913 D89 0.58507 0.00002 0.00000 -0.00157 -0.00158 0.58350 D90 -2.72598 0.00000 0.00000 -0.00259 -0.00259 -2.72858 D91 -2.95366 0.00002 0.00000 -0.00090 -0.00090 -2.95456 D92 0.01847 0.00001 0.00000 -0.00192 -0.00192 0.01655 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.019863 0.001800 NO RMS Displacement 0.004329 0.001200 NO Predicted change in Energy=-7.477528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.347213 1.025707 -2.932416 2 6 0 -2.644975 1.648001 -1.703978 3 8 0 -3.146284 2.758926 -1.769632 4 6 0 -2.257031 0.736667 -0.591732 5 1 0 -2.755944 0.800997 0.378527 6 6 0 -1.727663 -0.428387 -1.179573 7 1 0 -1.740388 -1.432143 -0.747573 8 6 0 -1.796107 -0.241214 -2.655487 9 8 0 -1.498317 -0.922884 -3.623167 10 6 0 0.639749 0.838441 -1.533636 11 1 0 1.074277 0.875456 -2.544157 12 6 0 0.417440 -0.380943 -0.898059 13 1 0 0.660396 -1.323857 -1.414821 14 6 0 0.352508 -0.442829 0.590087 15 1 0 -0.233273 -1.343396 0.914694 16 1 0 1.403314 -0.593378 0.966293 17 6 0 -0.227920 0.813284 1.226446 18 1 0 -1.113506 0.546834 1.862543 19 1 0 0.538166 1.262277 1.918922 20 6 0 -0.606937 1.861380 0.236422 21 1 0 -1.183692 2.715534 0.627767 22 6 0 0.110962 1.992848 -0.949895 23 1 0 0.122737 2.947880 -1.496802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408891 0.000000 3 O 2.234867 1.220564 0.000000 4 C 2.360186 1.489335 2.503548 0.000000 5 H 3.343636 2.250901 2.932651 1.092912 0.000000 6 C 2.360231 2.329774 3.538307 1.408239 2.235268 7 H 3.344069 3.349668 4.537202 2.234937 2.699328 8 C 1.409076 2.279272 3.407133 2.329761 3.348542 9 O 2.234898 3.406988 4.439269 3.538270 4.535080 10 C 3.303574 3.387303 4.251824 3.047766 3.897243 11 H 3.446725 3.890445 4.686202 3.863785 4.818529 12 C 3.709526 3.760918 4.828929 2.914736 3.618981 13 H 4.107220 4.454327 5.593373 3.665325 4.404824 14 C 4.674732 4.314998 5.297269 3.097999 3.354748 15 H 4.988151 4.649969 5.702657 3.269798 3.354068 16 H 5.646930 5.342544 6.278700 4.194590 4.425967 17 C 4.672543 3.889253 4.612901 2.725607 2.666463 18 H 4.974232 4.034605 4.713622 2.714250 2.228117 19 H 5.649501 4.838034 5.424073 3.793781 3.665618 20 C 3.710585 2.822106 3.358293 2.161857 2.400591 21 H 4.109039 2.951611 3.098577 2.560302 2.489890 22 C 3.302783 2.877976 3.445068 2.704378 3.377035 23 H 3.443311 3.064774 3.285824 3.372226 4.051268 6 7 8 9 10 6 C 0.000000 7 H 1.092846 0.000000 8 C 1.489309 2.249789 0.000000 9 O 2.503654 2.930356 1.220557 0.000000 10 C 2.708294 3.382085 2.890951 3.469832 0.000000 11 H 3.378308 4.058948 3.081956 3.319116 1.100608 12 C 2.164017 2.404971 2.829818 3.374914 1.392939 13 H 2.561256 2.494134 2.957325 3.114099 2.165658 14 C 2.731120 2.673628 3.897556 4.626826 2.496870 15 H 2.730641 2.245530 4.050117 4.729625 3.393656 16 H 3.799340 3.677462 4.845370 5.439778 2.980400 17 C 3.095142 3.350560 4.317473 5.305369 2.893360 18 H 3.253108 3.334971 4.636761 5.692202 3.833141 19 H 4.194401 4.422884 5.351125 6.295788 3.479959 20 C 2.916179 3.619426 3.768045 4.841809 2.394522 21 H 3.666964 4.405076 4.460624 5.604241 3.394124 22 C 3.048881 3.898589 3.396614 4.270557 1.397507 23 H 3.863132 4.818420 3.898054 4.704472 2.172185 11 12 13 14 15 11 H 0.000000 12 C 2.172467 0.000000 13 H 2.506726 1.102341 0.000000 14 C 3.475962 1.490847 2.211484 0.000000 15 H 4.312382 2.153095 2.495128 1.122288 0.000000 16 H 3.819555 2.119642 2.599083 1.126228 1.801002 17 C 3.989615 2.521148 3.511803 1.523046 2.179102 18 H 4.930861 3.290211 4.169811 2.178938 2.290458 19 H 4.511776 3.263454 4.221004 2.169714 2.897089 20 C 3.395607 2.713744 3.805058 2.520911 3.297009 21 H 4.306439 3.805252 4.887689 3.512347 4.178581 22 C 2.172145 2.394056 3.393901 2.891784 3.837410 23 H 2.509446 3.395056 4.306220 3.988083 4.935292 16 17 18 19 20 16 H 0.000000 17 C 2.169632 0.000000 18 H 2.904777 1.122443 0.000000 19 H 2.258194 1.126058 1.800849 0.000000 20 C 3.255711 1.490740 2.151491 2.121554 0.000000 21 H 4.213798 2.211441 2.496569 2.596889 1.102441 22 C 3.468504 2.498534 3.391178 2.991045 1.392842 23 H 4.499691 3.477864 4.310280 3.831581 2.171859 21 22 23 21 H 0.000000 22 C 2.165045 0.000000 23 H 2.504902 1.100605 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 8 0 -2.151439 -0.007593 0.217770 2 6 0 -1.457337 -1.142776 -0.245431 3 8 0 -1.929748 -2.225862 0.060393 4 6 0 -0.273597 -0.699798 -1.033245 5 1 0 0.146723 -1.341120 -1.812022 6 6 0 -0.279067 0.708421 -1.028118 7 1 0 0.137300 1.358173 -1.801922 8 6 0 -1.470957 1.136455 -0.244390 9 8 0 -1.959702 2.213306 0.057733 10 6 0 0.836759 0.693431 1.439586 11 1 0 0.335222 1.243078 2.250564 12 6 0 1.295953 1.359289 0.305544 13 1 0 1.142190 2.446199 0.204842 14 6 0 2.400761 0.772118 -0.505168 15 1 0 2.360920 1.165145 -1.555631 16 1 0 3.371086 1.136807 -0.064870 17 6 0 2.402473 -0.750868 -0.518493 18 1 0 2.351700 -1.125208 -1.575456 19 1 0 3.378338 -1.121162 -0.095910 20 6 0 1.305335 -1.354396 0.290424 21 1 0 1.159047 -2.441393 0.178995 22 6 0 0.840448 -0.704045 1.431008 23 1 0 0.339961 -1.266308 2.233943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575931 0.8602227 0.6522583 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 468.7723437156 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000399 0.000597 -0.000384 Ang= -0.09 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) = -0.514937711270E-01 A.U. after 13 cycles NFock= 12 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 8 0.000000082 -0.000045996 -0.000028608 2 6 -0.000173723 -0.000129382 -0.000033530 3 8 -0.000153701 0.000030810 -0.000024599 4 6 -0.000073210 0.000113468 -0.000245461 5 1 0.000060408 -0.000024706 -0.000009484 6 6 -0.000289524 -0.000032851 -0.000098909 7 1 0.000234263 0.000055044 0.000166793 8 6 0.000165586 0.000168461 0.000055656 9 8 -0.000023112 -0.000010155 0.000017578 10 6 -0.000211881 -0.000016047 0.000085143 11 1 -0.000040695 -0.000003616 -0.000005880 12 6 0.000111035 -0.000254623 0.000235205 13 1 0.000014436 -0.000005367 -0.000013461 14 6 0.000078456 0.000206812 -0.000286184 15 1 -0.000108193 0.000064081 -0.000116721 16 1 -0.000028229 -0.000067397 0.000045489 17 6 0.000085769 0.000072829 -0.000239894 18 1 0.000037253 -0.000039007 0.000022352 19 1 -0.000009888 0.000055227 -0.000027959 20 6 0.000012501 0.000010602 0.000344132 21 1 0.000001242 -0.000004952 0.000024956 22 6 0.000219390 -0.000178122 0.000137529 23 1 0.000091738 0.000034888 -0.000004145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344132 RMS 0.000123900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331088 RMS 0.000070159 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 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05472 0.00247 0.00499 0.01083 0.01233 Eigenvalues --- 0.01338 0.01418 0.01620 0.02083 0.02208 Eigenvalues --- 0.02249 0.02556 0.02656 0.03118 0.03551 Eigenvalues --- 0.03758 0.03847 0.03965 0.04041 0.04284 Eigenvalues --- 0.04976 0.05149 0.05473 0.05713 0.06295 Eigenvalues --- 0.07174 0.07709 0.08510 0.10445 0.10823 Eigenvalues --- 0.11159 0.11203 0.11283 0.13310 0.14176 Eigenvalues --- 0.15340 0.15545 0.17550 0.22561 0.26989 Eigenvalues --- 0.28805 0.30053 0.31711 0.32102 0.32263 Eigenvalues --- 0.33242 0.34377 0.34597 0.34855 0.35720 Eigenvalues --- 0.36070 0.36630 0.38485 0.38735 0.40159 Eigenvalues --- 0.41477 0.44037 0.50830 0.54966 0.57882 Eigenvalues --- 0.69246 1.17654 1.187511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D89 D15 D80 1 0.54858 0.38584 -0.17860 0.17166 0.16662 D11 D90 D86 D8 D5 1 -0.15509 -0.15329 0.14238 -0.14232 -0.13973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00020 0.01198 0.00011 -0.05472 2 R2 -0.00031 0.00912 -0.00004 0.00247 3 R3 0.00083 0.00008 -0.00013 0.00499 4 R4 0.00472 -0.02558 -0.00001 0.01083 5 R5 0.01113 -0.01998 -0.00001 0.01233 6 R6 0.05925 -0.13336 0.00004 0.01338 7 R7 -0.21496 0.54858 -0.00004 0.01418 8 R8 0.00839 -0.00713 -0.00003 0.01620 9 R9 0.00388 0.00930 0.00007 0.02083 10 R10 -0.23596 0.38584 -0.00008 0.02208 11 R11 0.31678 0.08066 -0.00004 0.02249 12 R12 0.00083 -0.00220 -0.00001 0.02556 13 R13 -0.00228 0.00106 0.00003 0.02656 14 R14 0.05413 -0.09695 -0.00001 0.03118 15 R15 -0.03382 0.09912 -0.00002 0.03551 16 R16 0.00642 0.00071 0.00004 0.03758 17 R17 0.01585 -0.01339 -0.00005 0.03847 18 R18 -0.00319 -0.00349 0.00001 0.03965 19 R19 -0.00178 0.00208 0.00003 0.04041 20 R20 0.00542 0.01315 -0.00013 0.04284 21 R21 -0.00143 -0.00098 0.00001 0.04976 22 R22 -0.00246 0.00462 0.00005 0.05149 23 R23 0.02187 -0.03439 -0.00007 0.05473 24 R24 0.00642 -0.00735 -0.00001 0.05713 25 R25 0.05503 -0.13369 0.00008 0.06295 26 R26 -0.00230 0.00393 0.00006 0.07174 27 A1 0.00857 -0.01188 -0.00002 0.07709 28 A2 -0.00175 0.00558 0.00009 0.08510 29 A3 0.00532 -0.01960 -0.00028 0.10445 30 A4 -0.00359 0.01400 -0.00005 0.10823 31 A5 -0.02675 0.01997 -0.00009 0.11159 32 A6 -0.01035 0.03774 -0.00003 0.11203 33 A7 0.07635 -0.09600 -0.00010 0.11283 34 A8 -0.05342 0.03453 -0.00004 0.13310 35 A9 0.09749 -0.07270 0.00008 0.14176 36 A10 0.00653 -0.02067 0.00020 0.15340 37 A11 -0.05677 0.02397 -0.00024 0.15545 38 A12 -0.00765 0.01291 -0.00036 0.17550 39 A13 -0.00614 0.01117 0.00000 0.22561 40 A14 -0.02649 0.02285 -0.00021 0.26989 41 A15 0.11490 -0.06231 0.00003 0.28805 42 A16 0.06862 -0.06817 -0.00007 0.30053 43 A17 -0.07563 0.02939 0.00003 0.31711 44 A18 0.00418 -0.01894 0.00000 0.32102 45 A19 -0.00114 0.00706 -0.00004 0.32263 46 A20 -0.00308 0.01186 0.00002 0.33242 47 A21 -0.00589 0.02074 0.00013 0.34377 48 A22 0.02769 -0.03563 -0.00004 0.34597 49 A23 -0.02041 0.01836 -0.00002 0.34855 50 A24 0.09217 -0.07606 -0.00004 0.35720 51 A25 -0.00469 -0.00556 0.00007 0.36070 52 A26 0.07959 -0.03532 0.00006 0.36630 53 A27 -0.01240 0.01975 0.00011 0.38485 54 A28 -0.05438 0.02199 0.00002 0.38735 55 A29 0.00121 0.00421 -0.00005 0.40159 56 A30 -0.00130 -0.01249 0.00015 0.41477 57 A31 0.00405 -0.01192 -0.00031 0.44037 58 A32 -0.01992 0.02516 -0.00013 0.50830 59 A33 0.00094 0.00264 -0.00008 0.54966 60 A34 0.01378 0.02125 -0.00036 0.57882 61 A35 0.00351 -0.02723 0.00011 0.69246 62 A36 -0.06481 0.04491 -0.00009 1.17654 63 A37 0.00766 0.00776 0.00009 1.18751 64 A38 0.00184 -0.01645 0.000001000.00000 65 A39 -0.01741 0.02032 0.000001000.00000 66 A40 0.00310 0.00110 0.000001000.00000 67 A41 -0.00015 0.00847 0.000001000.00000 68 A42 0.00621 -0.02343 0.000001000.00000 69 A43 0.04599 -0.06139 0.000001000.00000 70 A44 0.02260 -0.01887 0.000001000.00000 71 A45 0.08732 -0.10555 0.000001000.00000 72 A46 0.00039 0.00775 0.000001000.00000 73 A47 -0.04437 0.04434 0.000001000.00000 74 A48 -0.01660 0.02008 0.000001000.00000 75 A49 -0.01967 0.03400 0.000001000.00000 76 A50 0.02708 -0.04478 0.000001000.00000 77 A51 -0.00607 0.01527 0.000001000.00000 78 D1 -0.00193 -0.04999 0.000001000.00000 79 D2 -0.00547 -0.05197 0.000001000.00000 80 D3 0.00625 0.03591 0.000001000.00000 81 D4 0.00157 0.03327 0.000001000.00000 82 D5 0.19230 -0.13973 0.000001000.00000 83 D6 0.00249 0.04898 0.000001000.00000 84 D7 0.03680 -0.00019 0.000001000.00000 85 D8 0.18783 -0.14232 0.000001000.00000 86 D9 -0.00197 0.04639 0.000001000.00000 87 D10 0.03234 -0.00278 0.000001000.00000 88 D11 0.19347 -0.15509 0.000001000.00000 89 D12 0.00138 -0.02609 0.000001000.00000 90 D13 0.07295 -0.09288 0.000001000.00000 91 D14 -0.00023 0.04266 0.000001000.00000 92 D15 -0.19232 0.17166 0.000001000.00000 93 D16 -0.12075 0.10488 0.000001000.00000 94 D17 0.10908 -0.05425 0.000001000.00000 95 D18 -0.08302 0.07474 0.000001000.00000 96 D19 -0.01145 0.00796 0.000001000.00000 97 D20 -0.01072 -0.00290 0.000001000.00000 98 D21 -0.02417 0.00470 0.000001000.00000 99 D22 -0.03281 0.01324 0.000001000.00000 100 D23 -0.00709 -0.00272 0.000001000.00000 101 D24 -0.02054 0.00489 0.000001000.00000 102 D25 -0.02918 0.01342 0.000001000.00000 103 D26 0.01114 -0.00716 0.000001000.00000 104 D27 -0.00231 0.00044 0.000001000.00000 105 D28 -0.01096 0.00898 0.000001000.00000 106 D29 -0.15049 0.01721 0.000001000.00000 107 D30 0.06190 -0.12504 0.000001000.00000 108 D31 -0.00480 -0.00498 0.000001000.00000 109 D32 0.00110 -0.00156 0.000001000.00000 110 D33 -0.19434 0.11569 0.000001000.00000 111 D34 -0.18845 0.11911 0.000001000.00000 112 D35 -0.02313 0.00605 0.000001000.00000 113 D36 -0.01724 0.00947 0.000001000.00000 114 D37 0.02569 -0.01817 0.000001000.00000 115 D38 0.01765 -0.01926 0.000001000.00000 116 D39 0.00110 -0.01548 0.000001000.00000 117 D40 0.04383 -0.02243 0.000001000.00000 118 D41 0.03580 -0.02352 0.000001000.00000 119 D42 0.01925 -0.01974 0.000001000.00000 120 D43 0.04333 -0.02831 0.000001000.00000 121 D44 0.03529 -0.02939 0.000001000.00000 122 D45 0.01874 -0.02562 0.000001000.00000 123 D46 0.15990 -0.03344 0.000001000.00000 124 D47 -0.04523 0.03676 0.000001000.00000 125 D48 0.00324 -0.01194 0.000001000.00000 126 D49 -0.18247 0.11936 0.000001000.00000 127 D50 -0.03328 0.05628 0.000001000.00000 128 D51 0.01519 0.00757 0.000001000.00000 129 D52 -0.17051 0.13888 0.000001000.00000 130 D53 -0.01071 0.05207 0.000001000.00000 131 D54 -0.01884 0.02081 0.000001000.00000 132 D55 -0.01923 0.02696 0.000001000.00000 133 D56 -0.02736 -0.00431 0.000001000.00000 134 D57 0.06478 0.00402 0.000001000.00000 135 D58 0.06747 -0.00599 0.000001000.00000 136 D59 0.06231 -0.03279 0.000001000.00000 137 D60 0.20987 -0.10194 0.000001000.00000 138 D61 0.21256 -0.11195 0.000001000.00000 139 D62 0.20740 -0.13874 0.000001000.00000 140 D63 0.02847 0.02788 0.000001000.00000 141 D64 0.03116 0.01787 0.000001000.00000 142 D65 0.02600 -0.00892 0.000001000.00000 143 D66 -0.02633 -0.05107 0.000001000.00000 144 D67 -0.03097 -0.03211 0.000001000.00000 145 D68 -0.04294 -0.01248 0.000001000.00000 146 D69 -0.07152 0.01788 0.000001000.00000 147 D70 -0.06239 0.01410 0.000001000.00000 148 D71 -0.06451 -0.01398 0.000001000.00000 149 D72 -0.06584 -0.00051 0.000001000.00000 150 D73 -0.05671 -0.00429 0.000001000.00000 151 D74 -0.05883 -0.03237 0.000001000.00000 152 D75 -0.07679 0.00001 0.000001000.00000 153 D76 -0.06766 -0.00377 0.000001000.00000 154 D77 -0.06978 -0.03186 0.000001000.00000 155 D78 0.00853 0.01441 0.000001000.00000 156 D79 0.05803 -0.03737 0.000001000.00000 157 D80 -0.11301 0.16662 0.000001000.00000 158 D81 0.01129 -0.01709 0.000001000.00000 159 D82 0.06079 -0.06887 0.000001000.00000 160 D83 -0.11025 0.13512 0.000001000.00000 161 D84 0.00425 -0.00983 0.000001000.00000 162 D85 0.05375 -0.06161 0.000001000.00000 163 D86 -0.11729 0.14238 0.000001000.00000 164 D87 0.06729 -0.05199 0.000001000.00000 165 D88 0.07880 -0.02668 0.000001000.00000 166 D89 0.16474 -0.17860 0.000001000.00000 167 D90 0.17625 -0.15329 0.000001000.00000 168 D91 -0.00923 0.03051 0.000001000.00000 169 D92 0.00228 0.05582 0.000001000.00000 RFO step: Lambda0=2.213464448D-07 Lambda=-8.92311959D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262789 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66242 0.00000 0.00000 -0.00005 -0.00005 2.66237 R2 2.66277 -0.00004 0.00000 -0.00003 -0.00003 2.66274 R3 2.30653 0.00009 0.00000 0.00005 0.00005 2.30658 R4 2.81444 0.00007 0.00000 -0.00013 -0.00013 2.81430 R5 2.06530 -0.00004 0.00000 0.00001 0.00001 2.06532 R6 2.66119 0.00001 0.00000 0.00004 0.00004 2.66123 R7 4.08532 0.00033 0.00000 -0.00117 -0.00117 4.08415 R8 2.06518 -0.00002 0.00000 0.00003 0.00003 2.06521 R9 2.81439 -0.00004 0.00000 -0.00037 -0.00037 2.81401 R10 4.08940 0.00007 0.00000 -0.00024 -0.00024 4.08916 R11 4.24344 -0.00014 0.00000 -0.01328 -0.01328 4.23015 R12 2.30652 -0.00001 0.00000 0.00004 0.00004 2.30656 R13 2.07985 -0.00001 0.00000 0.00008 0.00008 2.07993 R14 2.63227 -0.00013 0.00000 0.00008 0.00008 2.63235 R15 2.64091 -0.00006 0.00000 -0.00018 -0.00018 2.64073 R16 2.08312 0.00001 0.00000 0.00000 0.00000 2.08313 R17 2.81729 -0.00027 0.00000 -0.00129 -0.00129 2.81600 R18 2.12082 -0.00006 0.00000 0.00021 0.00021 2.12102 R19 2.12826 0.00000 0.00000 -0.00009 -0.00009 2.12818 R20 2.87814 -0.00006 0.00000 -0.00017 -0.00017 2.87797 R21 2.12111 -0.00001 0.00000 0.00004 0.00004 2.12115 R22 2.12794 0.00000 0.00000 0.00009 0.00009 2.12803 R23 2.81709 -0.00024 0.00000 -0.00062 -0.00062 2.81647 R24 2.08331 0.00000 0.00000 -0.00007 -0.00007 2.08324 R25 2.63209 0.00001 0.00000 0.00036 0.00036 2.63245 R26 2.07984 0.00003 0.00000 0.00006 0.00006 2.07991 A1 1.88434 -0.00002 0.00000 -0.00001 -0.00001 1.88433 A2 2.02853 -0.00001 0.00000 -0.00009 -0.00009 2.02844 A3 1.90269 -0.00002 0.00000 0.00002 0.00002 1.90270 A4 2.35195 0.00003 0.00000 0.00006 0.00006 2.35201 A5 2.10374 -0.00002 0.00000 0.00020 0.00020 2.10394 A6 1.86755 0.00001 0.00000 -0.00012 -0.00012 1.86743 A7 1.73813 0.00024 0.00000 0.00231 0.00232 1.74045 A8 2.20295 -0.00004 0.00000 -0.00064 -0.00064 2.20231 A9 1.54852 -0.00001 0.00000 -0.00037 -0.00038 1.54815 A10 1.87905 -0.00011 0.00000 -0.00056 -0.00057 1.87849 A11 2.20245 0.00001 0.00000 -0.00144 -0.00144 2.20102 A12 1.86756 -0.00004 0.00000 0.00013 0.00013 1.86769 A13 1.87568 0.00009 0.00000 0.00125 0.00125 1.87693 A14 2.10208 0.00004 0.00000 0.00299 0.00298 2.10506 A15 1.55105 -0.00014 0.00000 -0.00152 -0.00152 1.54953 A16 1.74337 0.00004 0.00000 -0.00294 -0.00294 1.74043 A17 1.82194 0.00007 0.00000 0.00441 0.00441 1.82634 A18 1.90259 0.00007 0.00000 -0.00004 -0.00004 1.90255 A19 2.02835 -0.00002 0.00000 -0.00005 -0.00006 2.02830 A20 2.35221 -0.00005 0.00000 0.00009 0.00009 2.35230 A21 2.10760 -0.00002 0.00000 -0.00026 -0.00026 2.10733 A22 2.10031 -0.00003 0.00000 -0.00058 -0.00058 2.09974 A23 2.06252 0.00005 0.00000 0.00079 0.00079 2.06331 A24 1.68911 -0.00002 0.00000 -0.00042 -0.00042 1.68869 A25 1.70998 -0.00001 0.00000 0.00002 0.00002 1.71000 A26 1.65667 0.00005 0.00000 -0.00016 -0.00016 1.65651 A27 2.09407 0.00005 0.00000 0.00026 0.00026 2.09433 A28 2.09295 -0.00010 0.00000 -0.00137 -0.00137 2.09158 A29 2.02866 0.00004 0.00000 0.00133 0.00133 2.02999 A30 1.92277 -0.00002 0.00000 -0.00148 -0.00147 1.92130 A31 1.87376 0.00000 0.00000 0.00131 0.00130 1.87506 A32 1.98169 0.00006 0.00000 0.00056 0.00056 1.98225 A33 1.85784 -0.00001 0.00000 -0.00011 -0.00010 1.85773 A34 1.91988 -0.00004 0.00000 -0.00051 -0.00052 1.91936 A35 1.90313 0.00000 0.00000 0.00026 0.00026 1.90339 A36 1.73951 0.00001 0.00000 0.00195 0.00194 1.74146 A37 1.91950 -0.00006 0.00000 -0.00068 -0.00068 1.91882 A38 1.90341 0.00002 0.00000 0.00030 0.00030 1.90372 A39 1.98151 0.00006 0.00000 0.00071 0.00070 1.98221 A40 1.85763 0.00001 0.00000 0.00004 0.00004 1.85767 A41 1.92054 0.00002 0.00000 0.00046 0.00046 1.92100 A42 1.87658 -0.00005 0.00000 -0.00087 -0.00087 1.87571 A43 1.65358 0.00007 0.00000 0.00276 0.00276 1.65634 A44 1.71101 -0.00001 0.00000 -0.00021 -0.00021 1.71080 A45 1.68730 -0.00001 0.00000 -0.00084 -0.00084 1.68646 A46 2.02861 0.00005 0.00000 0.00061 0.00061 2.02922 A47 2.09551 -0.00015 0.00000 -0.00215 -0.00215 2.09336 A48 2.09308 0.00008 0.00000 0.00089 0.00089 2.09397 A49 2.06329 0.00002 0.00000 0.00020 0.00020 2.06348 A50 2.10038 -0.00005 0.00000 -0.00026 -0.00026 2.10012 A51 2.10674 0.00002 0.00000 0.00013 0.00013 2.10688 D1 -3.12943 0.00003 0.00000 0.00382 0.00382 -3.12561 D2 0.00626 0.00004 0.00000 0.00225 0.00225 0.00851 D3 -0.01007 0.00003 0.00000 -0.00177 -0.00177 -0.01184 D4 3.12413 -0.00006 0.00000 -0.00255 -0.00255 3.12159 D5 -2.68529 0.00000 0.00000 -0.00061 -0.00061 -2.68591 D6 0.00013 -0.00010 0.00000 -0.00188 -0.00188 -0.00175 D7 1.95361 -0.00013 0.00000 -0.00161 -0.00161 1.95200 D8 0.44884 0.00002 0.00000 -0.00260 -0.00260 0.44624 D9 3.13427 -0.00009 0.00000 -0.00387 -0.00387 3.13040 D10 -1.19543 -0.00011 0.00000 -0.00360 -0.00360 -1.19904 D11 -2.65317 0.00008 0.00000 -0.00366 -0.00366 -2.65683 D12 -0.00610 0.00012 0.00000 0.00076 0.00076 -0.00533 D13 1.85316 0.00019 0.00000 -0.00198 -0.00198 1.85119 D14 -0.00121 -0.00002 0.00000 -0.00473 -0.00473 -0.00593 D15 2.64587 0.00001 0.00000 -0.00030 -0.00030 2.64557 D16 -1.77806 0.00008 0.00000 -0.00304 -0.00304 -1.78110 D17 1.77527 -0.00014 0.00000 -0.00599 -0.00599 1.76928 D18 -1.86084 -0.00011 0.00000 -0.00156 -0.00157 -1.86241 D19 -0.00158 -0.00004 0.00000 -0.00430 -0.00430 -0.00589 D20 -3.05109 0.00005 0.00000 0.00466 0.00466 -3.04643 D21 1.18373 -0.00001 0.00000 0.00351 0.00351 1.18725 D22 -0.93832 -0.00009 0.00000 0.00284 0.00284 -0.93549 D23 1.12422 0.00005 0.00000 0.00435 0.00435 1.12856 D24 -0.92414 -0.00001 0.00000 0.00320 0.00320 -0.92094 D25 -3.04620 -0.00009 0.00000 0.00253 0.00253 -3.04367 D26 -1.10665 0.00012 0.00000 0.00530 0.00530 -1.10135 D27 3.12818 0.00006 0.00000 0.00416 0.00416 3.13233 D28 1.00612 -0.00002 0.00000 0.00348 0.00348 1.00960 D29 -1.26392 -0.00003 0.00000 -0.00215 -0.00215 -1.26607 D30 2.43206 -0.00004 0.00000 -0.00617 -0.00618 2.42588 D31 0.01018 -0.00009 0.00000 0.00059 0.00059 0.01077 D32 -3.12208 0.00003 0.00000 0.00157 0.00157 -3.12051 D33 2.69141 -0.00007 0.00000 0.00327 0.00328 2.69469 D34 -0.44085 0.00005 0.00000 0.00425 0.00426 -0.43658 D35 -1.94172 -0.00020 0.00000 0.00036 0.00036 -1.94136 D36 1.20922 -0.00008 0.00000 0.00134 0.00134 1.21056 D37 -1.00323 0.00004 0.00000 0.00424 0.00424 -0.99899 D38 -3.12651 0.00000 0.00000 0.00407 0.00407 -3.12245 D39 1.10782 -0.00005 0.00000 0.00273 0.00273 1.11055 D40 3.04939 0.00007 0.00000 0.00609 0.00609 3.05547 D41 0.92610 0.00003 0.00000 0.00592 0.00592 0.93202 D42 -1.12275 -0.00003 0.00000 0.00459 0.00458 -1.11817 D43 0.94232 0.00005 0.00000 0.00357 0.00357 0.94589 D44 -1.18097 0.00001 0.00000 0.00340 0.00340 -1.17757 D45 3.05336 -0.00005 0.00000 0.00207 0.00207 3.05543 D46 -0.34328 -0.00007 0.00000 0.00352 0.00352 -0.33976 D47 -1.82221 0.00001 0.00000 -0.00001 -0.00001 -1.82222 D48 -0.01947 0.00000 0.00000 -0.00019 -0.00019 -0.01965 D49 2.72132 -0.00001 0.00000 0.00073 0.00073 2.72205 D50 1.14902 0.00005 0.00000 -0.00039 -0.00040 1.14863 D51 2.95177 0.00004 0.00000 -0.00057 -0.00057 2.95120 D52 -0.59063 0.00003 0.00000 0.00035 0.00035 -0.59028 D53 2.97412 -0.00005 0.00000 -0.00179 -0.00179 2.97232 D54 0.00236 -0.00002 0.00000 -0.00228 -0.00228 0.00009 D55 0.00215 -0.00009 0.00000 -0.00144 -0.00144 0.00070 D56 -2.96961 -0.00006 0.00000 -0.00193 -0.00193 -2.97154 D57 0.97228 0.00002 0.00000 -0.00089 -0.00089 0.97139 D58 2.98846 0.00000 0.00000 -0.00106 -0.00106 2.98740 D59 -1.18986 0.00004 0.00000 0.00052 0.00052 -1.18934 D60 2.73040 0.00001 0.00000 -0.00174 -0.00175 2.72865 D61 -1.53662 -0.00001 0.00000 -0.00192 -0.00192 -1.53853 D62 0.56826 0.00003 0.00000 -0.00034 -0.00034 0.56791 D63 -0.79749 0.00000 0.00000 -0.00107 -0.00108 -0.79856 D64 1.21869 -0.00003 0.00000 -0.00124 -0.00124 1.21744 D65 -2.95963 0.00002 0.00000 0.00033 0.00033 -2.95930 D66 -0.59578 0.00000 0.00000 -0.00138 -0.00139 -0.59717 D67 -2.62196 0.00002 0.00000 -0.00211 -0.00212 -2.62408 D68 1.60176 0.00004 0.00000 -0.00209 -0.00209 1.59966 D69 2.15253 0.00001 0.00000 0.00175 0.00175 2.15429 D70 -2.09971 0.00000 0.00000 0.00160 0.00160 -2.09811 D71 -0.00783 -0.00001 0.00000 0.00116 0.00116 -0.00667 D72 -0.01118 0.00003 0.00000 0.00368 0.00368 -0.00750 D73 2.01977 0.00002 0.00000 0.00352 0.00352 2.02329 D74 -2.17154 0.00000 0.00000 0.00309 0.00309 -2.16845 D75 -2.04243 0.00006 0.00000 0.00395 0.00395 -2.03848 D76 -0.01148 0.00005 0.00000 0.00379 0.00379 -0.00769 D77 2.08040 0.00003 0.00000 0.00336 0.00336 2.08375 D78 1.19979 -0.00002 0.00000 -0.00190 -0.00190 1.19789 D79 2.96911 0.00001 0.00000 -0.00059 -0.00059 2.96852 D80 -0.55484 -0.00003 0.00000 -0.00217 -0.00217 -0.55700 D81 -0.96000 -0.00001 0.00000 -0.00187 -0.00188 -0.96188 D82 0.80931 0.00003 0.00000 -0.00056 -0.00056 0.80875 D83 -2.71463 -0.00001 0.00000 -0.00214 -0.00214 -2.71677 D84 -2.97633 0.00000 0.00000 -0.00168 -0.00168 -2.97801 D85 -1.20701 0.00004 0.00000 -0.00037 -0.00037 -1.20738 D86 1.55223 0.00000 0.00000 -0.00195 -0.00195 1.55028 D87 -1.15198 0.00004 0.00000 -0.00001 0.00000 -1.15199 D88 1.81913 0.00001 0.00000 0.00044 0.00044 1.81957 D89 0.58350 0.00008 0.00000 0.00227 0.00227 0.58576 D90 -2.72858 0.00005 0.00000 0.00271 0.00271 -2.72587 D91 -2.95456 0.00003 0.00000 0.00053 0.00053 -2.95403 D92 0.01655 0.00000 0.00000 0.00098 0.00098 0.01753 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.011695 0.001800 NO RMS Displacement 0.002627 0.001200 NO Predicted change in Energy=-4.351151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.343124 1.024571 -2.934102 2 6 0 -2.644152 1.648408 -1.707275 3 8 0 -3.147783 2.758136 -1.775821 4 6 0 -2.258007 0.739077 -0.592861 5 1 0 -2.758651 0.804659 0.376430 6 6 0 -1.728703 -0.427402 -1.177978 7 1 0 -1.740387 -1.429220 -0.741432 8 6 0 -1.794387 -0.242691 -2.654129 9 8 0 -1.496813 -0.926738 -3.620225 10 6 0 0.637959 0.839388 -1.533001 11 1 0 1.071044 0.877832 -2.544136 12 6 0 0.416644 -0.381107 -0.899118 13 1 0 0.658653 -1.323295 -1.417650 14 6 0 0.353308 -0.443285 0.588400 15 1 0 -0.233672 -1.343622 0.911859 16 1 0 1.403759 -0.595584 0.964754 17 6 0 -0.226321 0.812270 1.226373 18 1 0 -1.109893 0.544359 1.864688 19 1 0 0.541053 1.261991 1.917027 20 6 0 -0.608326 1.860841 0.238498 21 1 0 -1.185076 2.714258 0.631349 22 6 0 0.110011 1.993261 -0.947669 23 1 0 0.123163 2.949094 -1.493210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408863 0.000000 3 O 2.234801 1.220589 0.000000 4 C 2.360118 1.489264 2.503536 0.000000 5 H 3.343747 2.250966 2.932521 1.092918 0.000000 6 C 2.360023 2.329633 3.538199 1.408261 2.234938 7 H 3.345471 3.349841 4.537033 2.234170 2.697535 8 C 1.409060 2.279230 3.407061 2.329729 3.348288 9 O 2.234863 3.406926 4.439124 3.538261 4.534669 10 C 3.299126 3.384839 4.251164 3.046399 3.896677 11 H 3.439499 3.885461 4.682345 3.861257 4.816806 12 C 3.705862 3.760389 4.829969 2.915882 3.621541 13 H 4.101556 4.452350 5.592434 3.666137 4.407366 14 C 4.672618 4.316256 5.300592 3.100375 3.359551 15 H 4.984932 4.650002 5.704392 3.271048 3.358172 16 H 5.644920 5.344233 6.282892 4.197145 4.430854 17 C 4.672845 3.892470 4.618929 2.728135 2.671171 18 H 4.977936 4.041261 4.723040 2.719491 2.236307 19 H 5.648743 4.840497 5.429833 3.795750 3.670236 20 C 3.711369 2.824136 3.363251 2.161240 2.399675 21 H 4.112002 2.955351 3.106221 2.559533 2.487506 22 C 3.301841 2.877732 3.447331 2.703031 3.375683 23 H 3.444202 3.065230 3.288680 3.371168 4.049568 6 7 8 9 10 6 C 0.000000 7 H 1.092862 0.000000 8 C 1.489112 2.251483 0.000000 9 O 2.503534 2.932450 1.220578 0.000000 10 C 2.707746 3.380783 2.888621 3.468855 0.000000 11 H 3.377663 4.059110 3.078696 3.317880 1.100652 12 C 2.163891 2.403370 2.826285 3.370972 1.392982 13 H 2.561159 2.494771 2.951947 3.107189 2.165856 14 C 2.730405 2.669096 3.894461 4.622682 2.495320 15 H 2.728002 2.238502 4.045263 4.723251 3.391551 16 H 3.798935 3.673102 4.842416 5.435533 2.980667 17 C 3.094324 3.344986 4.316257 5.303566 2.891688 18 H 3.253469 3.329324 4.637638 5.691933 3.832273 19 H 4.193435 4.417577 5.349189 6.293218 3.477165 20 C 2.915082 3.614737 3.768140 4.842493 2.394744 21 H 3.665954 4.400149 4.461970 5.606239 3.394555 22 C 3.048528 3.896137 3.396796 4.272100 1.397414 23 H 3.863872 4.817429 3.900285 4.708565 2.171971 11 12 13 14 15 11 H 0.000000 12 C 2.172384 0.000000 13 H 2.506791 1.102344 0.000000 14 C 3.474662 1.490163 2.211761 0.000000 15 H 4.310574 2.151507 2.494648 1.122398 0.000000 16 H 3.820205 2.120004 2.600115 1.126182 1.800983 17 C 3.988006 2.520965 3.512075 1.522957 2.178726 18 H 4.930052 3.290201 4.170087 2.178373 2.289131 19 H 4.508930 3.262809 4.221091 2.169900 2.898238 20 C 3.395532 2.714970 3.806150 2.521144 3.295810 21 H 4.306535 3.806458 4.888719 3.512627 4.177350 22 C 2.171745 2.394579 3.394324 2.890581 3.835460 23 H 2.508595 3.395485 4.306480 3.986766 4.933468 16 17 18 19 20 16 H 0.000000 17 C 2.169714 0.000000 18 H 2.903067 1.122462 0.000000 19 H 2.258688 1.126106 1.800932 0.000000 20 C 3.257293 1.490411 2.151554 2.120649 0.000000 21 H 4.215244 2.211521 2.497046 2.596453 1.102404 22 C 3.468900 2.496861 3.390697 2.987814 1.393031 23 H 4.499585 3.476247 4.310296 3.827619 2.172138 21 22 23 21 H 0.000000 22 C 2.165730 0.000000 23 H 2.506071 1.100639 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 8 0 -2.149985 -0.004281 0.220093 2 6 0 -1.459673 -1.141136 -0.244585 3 8 0 -1.936167 -2.223011 0.059288 4 6 0 -0.275235 -0.701105 -1.032865 5 1 0 0.143065 -1.343137 -1.812154 6 6 0 -0.277969 0.707146 -1.028560 7 1 0 0.142810 1.354379 -1.802112 8 6 0 -1.468079 1.138079 -0.244091 9 8 0 -1.955173 2.216072 0.056709 10 6 0 0.836035 0.689501 1.439349 11 1 0 0.332994 1.237097 2.250843 12 6 0 1.295209 1.358256 0.306951 13 1 0 1.139874 2.445094 0.207884 14 6 0 2.400545 0.772524 -0.502824 15 1 0 2.359455 1.166404 -1.553037 16 1 0 3.370958 1.137665 -0.063213 17 6 0 2.403456 -0.750353 -0.518168 18 1 0 2.355911 -1.122609 -1.576037 19 1 0 3.378424 -1.120807 -0.093532 20 6 0 1.305582 -1.356622 0.287087 21 1 0 1.160118 -2.443461 0.173439 22 6 0 0.840976 -0.707866 1.428924 23 1 0 0.341915 -1.271411 2.231894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579288 0.8603699 0.6522109 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 468.7947394891 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000344 0.000029 0.000514 Ang= -0.07 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) = -0.514974069840E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 8 -0.000034982 -0.000040922 -0.000052820 2 6 -0.000307635 -0.000029826 -0.000049115 3 8 -0.000047354 0.000016078 -0.000007660 4 6 0.000000464 0.000114876 -0.000030008 5 1 0.000053832 -0.000001029 0.000012816 6 6 -0.000098692 -0.000036224 0.000030441 7 1 0.000087772 -0.000011113 -0.000076039 8 6 0.000029758 -0.000014248 0.000020922 9 8 0.000034253 0.000009619 0.000020515 10 6 -0.000094446 0.000049743 -0.000144497 11 1 -0.000007643 -0.000005992 0.000002635 12 6 0.000165892 0.000131288 -0.000126661 13 1 0.000019651 0.000003272 0.000025554 14 6 -0.000072132 -0.000152775 0.000205706 15 1 -0.000052554 0.000028733 0.000027289 16 1 -0.000003875 -0.000031576 0.000005184 17 6 -0.000047881 -0.000038064 0.000098621 18 1 -0.000002743 0.000001973 -0.000000410 19 1 0.000005533 -0.000002328 -0.000004256 20 6 0.000142950 0.000026396 -0.000016719 21 1 0.000029713 0.000000016 -0.000000598 22 6 0.000163054 -0.000027957 0.000066748 23 1 0.000037067 0.000010060 -0.000007647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307635 RMS 0.000075353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242743 RMS 0.000054506 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 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05470 0.00257 0.00475 0.01088 0.01214 Eigenvalues --- 0.01331 0.01438 0.01595 0.02064 0.02228 Eigenvalues --- 0.02233 0.02557 0.02671 0.03116 0.03548 Eigenvalues --- 0.03760 0.03847 0.03963 0.04039 0.04260 Eigenvalues --- 0.04974 0.05170 0.05469 0.05712 0.06341 Eigenvalues --- 0.07157 0.07707 0.08502 0.10445 0.10843 Eigenvalues --- 0.11156 0.11207 0.11303 0.13309 0.14169 Eigenvalues --- 0.15266 0.15494 0.17440 0.22575 0.27056 Eigenvalues --- 0.28807 0.30055 0.31709 0.32102 0.32253 Eigenvalues --- 0.33242 0.34382 0.34597 0.34858 0.35723 Eigenvalues --- 0.36077 0.36633 0.38465 0.38730 0.40160 Eigenvalues --- 0.41446 0.44010 0.50813 0.54967 0.57791 Eigenvalues --- 0.69250 1.17650 1.187491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D89 D15 D80 1 0.54418 0.39365 -0.17449 0.17393 0.16230 D11 D90 D8 D5 D62 1 -0.15694 -0.15061 -0.14266 -0.14139 -0.13982 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00023 0.01144 0.00004 -0.05470 2 R2 -0.00031 0.00927 0.00003 0.00257 3 R3 0.00083 -0.00005 -0.00003 0.00475 4 R4 0.00471 -0.02413 0.00001 0.01088 5 R5 0.01109 -0.01951 0.00004 0.01214 6 R6 0.05907 -0.13457 0.00001 0.01331 7 R7 -0.21393 0.54418 0.00001 0.01438 8 R8 0.00831 -0.00755 0.00003 0.01595 9 R9 0.00382 0.00875 0.00001 0.02064 10 R10 -0.23516 0.39365 0.00004 0.02228 11 R11 0.31810 0.08030 -0.00002 0.02233 12 R12 0.00083 -0.00218 0.00002 0.02557 13 R13 -0.00228 0.00117 0.00002 0.02671 14 R14 0.05404 -0.09793 -0.00002 0.03116 15 R15 -0.03377 0.09998 -0.00001 0.03548 16 R16 0.00640 0.00054 -0.00002 0.03760 17 R17 0.01574 -0.01447 0.00001 0.03847 18 R18 -0.00315 -0.00330 0.00001 0.03963 19 R19 -0.00176 0.00223 0.00000 0.04039 20 R20 0.00544 0.01305 0.00000 0.04260 21 R21 -0.00143 -0.00094 0.00001 0.04974 22 R22 -0.00245 0.00457 -0.00006 0.05170 23 R23 0.02192 -0.03405 -0.00001 0.05469 24 R24 0.00640 -0.00720 0.00001 0.05712 25 R25 0.05492 -0.13318 -0.00016 0.06341 26 R26 -0.00229 0.00384 0.00009 0.07157 27 A1 0.00855 -0.01192 -0.00001 0.07707 28 A2 -0.00178 0.00588 0.00002 0.08502 29 A3 0.00534 -0.01949 0.00000 0.10445 30 A4 -0.00359 0.01361 0.00008 0.10843 31 A5 -0.02694 0.02055 -0.00001 0.11156 32 A6 -0.01041 0.03709 0.00003 0.11207 33 A7 0.07625 -0.09272 0.00007 0.11303 34 A8 -0.05326 0.03382 0.00003 0.13309 35 A9 0.09739 -0.07364 0.00004 0.14169 36 A10 0.00642 -0.02053 0.00016 0.15266 37 A11 -0.05650 0.02525 -0.00005 0.15494 38 A12 -0.00752 0.01380 -0.00011 0.17440 39 A13 -0.00625 0.01156 -0.00015 0.22575 40 A14 -0.02615 0.02322 0.00018 0.27056 41 A15 0.11480 -0.06475 -0.00007 0.28807 42 A16 0.06856 -0.07211 -0.00011 0.30055 43 A17 -0.07611 0.03281 0.00002 0.31709 44 A18 0.00411 -0.01910 0.00000 0.32102 45 A19 -0.00112 0.00689 -0.00008 0.32253 46 A20 -0.00304 0.01218 0.00007 0.33242 47 A21 -0.00581 0.02067 -0.00003 0.34382 48 A22 0.02771 -0.03660 -0.00010 0.34597 49 A23 -0.02054 0.01925 -0.00011 0.34858 50 A24 0.09242 -0.07761 0.00004 0.35723 51 A25 -0.00508 -0.00710 -0.00007 0.36077 52 A26 0.07960 -0.03592 -0.00004 0.36633 53 A27 -0.01233 0.02066 0.00006 0.38465 54 A28 -0.05424 0.02128 -0.00001 0.38730 55 A29 0.00118 0.00536 0.00007 0.40160 56 A30 -0.00128 -0.01228 -0.00023 0.41446 57 A31 0.00402 -0.01230 -0.00008 0.44010 58 A32 -0.02004 0.02558 -0.00004 0.50813 59 A33 0.00092 0.00232 0.00007 0.54967 60 A34 0.01393 0.02131 -0.00027 0.57791 61 A35 0.00351 -0.02723 0.00036 0.69250 62 A36 -0.06504 0.04440 -0.00005 1.17650 63 A37 0.00774 0.00798 0.00006 1.18749 64 A38 0.00182 -0.01700 0.000001000.00000 65 A39 -0.01749 0.02090 0.000001000.00000 66 A40 0.00306 0.00164 0.000001000.00000 67 A41 -0.00015 0.00791 0.000001000.00000 68 A42 0.00626 -0.02369 0.000001000.00000 69 A43 0.04585 -0.05764 0.000001000.00000 70 A44 0.02232 -0.01837 0.000001000.00000 71 A45 0.08757 -0.10475 0.000001000.00000 72 A46 0.00024 0.00796 0.000001000.00000 73 A47 -0.04439 0.04196 0.000001000.00000 74 A48 -0.01663 0.02061 0.000001000.00000 75 A49 -0.01978 0.03378 0.000001000.00000 76 A50 0.02711 -0.04521 0.000001000.00000 77 A51 -0.00603 0.01569 0.000001000.00000 78 D1 -0.00208 -0.04941 0.000001000.00000 79 D2 -0.00552 -0.05033 0.000001000.00000 80 D3 0.00628 0.03695 0.000001000.00000 81 D4 0.00159 0.03430 0.000001000.00000 82 D5 0.19206 -0.14139 0.000001000.00000 83 D6 0.00257 0.04511 0.000001000.00000 84 D7 0.03675 -0.00280 0.000001000.00000 85 D8 0.18773 -0.14266 0.000001000.00000 86 D9 -0.00176 0.04385 0.000001000.00000 87 D10 0.03243 -0.00407 0.000001000.00000 88 D11 0.19315 -0.15694 0.000001000.00000 89 D12 0.00133 -0.02176 0.000001000.00000 90 D13 0.07284 -0.09246 0.000001000.00000 91 D14 -0.00020 0.03875 0.000001000.00000 92 D15 -0.19202 0.17393 0.000001000.00000 93 D16 -0.12050 0.10323 0.000001000.00000 94 D17 0.10892 -0.05957 0.000001000.00000 95 D18 -0.08290 0.07561 0.000001000.00000 96 D19 -0.01138 0.00491 0.000001000.00000 97 D20 -0.01090 0.00100 0.000001000.00000 98 D21 -0.02426 0.00768 0.000001000.00000 99 D22 -0.03280 0.01529 0.000001000.00000 100 D23 -0.00737 0.00080 0.000001000.00000 101 D24 -0.02073 0.00748 0.000001000.00000 102 D25 -0.02927 0.01509 0.000001000.00000 103 D26 0.01086 -0.00267 0.000001000.00000 104 D27 -0.00249 0.00402 0.000001000.00000 105 D28 -0.01103 0.01163 0.000001000.00000 106 D29 -0.15053 0.01684 0.000001000.00000 107 D30 0.06200 -0.13280 0.000001000.00000 108 D31 -0.00480 -0.00842 0.000001000.00000 109 D32 0.00112 -0.00498 0.000001000.00000 110 D33 -0.19457 0.11869 0.000001000.00000 111 D34 -0.18866 0.12213 0.000001000.00000 112 D35 -0.02298 0.00347 0.000001000.00000 113 D36 -0.01706 0.00690 0.000001000.00000 114 D37 0.02555 -0.01491 0.000001000.00000 115 D38 0.01748 -0.01623 0.000001000.00000 116 D39 0.00102 -0.01324 0.000001000.00000 117 D40 0.04345 -0.01967 0.000001000.00000 118 D41 0.03539 -0.02099 0.000001000.00000 119 D42 0.01892 -0.01800 0.000001000.00000 120 D43 0.04329 -0.02559 0.000001000.00000 121 D44 0.03523 -0.02692 0.000001000.00000 122 D45 0.01876 -0.02393 0.000001000.00000 123 D46 0.15988 -0.03148 0.000001000.00000 124 D47 -0.04503 0.03713 0.000001000.00000 125 D48 0.00318 -0.01414 0.000001000.00000 126 D49 -0.18224 0.12135 0.000001000.00000 127 D50 -0.03329 0.05538 0.000001000.00000 128 D51 0.01492 0.00410 0.000001000.00000 129 D52 -0.17051 0.13960 0.000001000.00000 130 D53 -0.01099 0.04843 0.000001000.00000 131 D54 -0.01886 0.01853 0.000001000.00000 132 D55 -0.01930 0.02449 0.000001000.00000 133 D56 -0.02717 -0.00541 0.000001000.00000 134 D57 0.06499 0.00559 0.000001000.00000 135 D58 0.06765 -0.00489 0.000001000.00000 136 D59 0.06234 -0.03168 0.000001000.00000 137 D60 0.21020 -0.10255 0.000001000.00000 138 D61 0.21286 -0.11303 0.000001000.00000 139 D62 0.20755 -0.13982 0.000001000.00000 140 D63 0.02898 0.03135 0.000001000.00000 141 D64 0.03164 0.02087 0.000001000.00000 142 D65 0.02633 -0.00592 0.000001000.00000 143 D66 -0.02646 -0.05395 0.000001000.00000 144 D67 -0.03107 -0.03448 0.000001000.00000 145 D68 -0.04310 -0.01471 0.000001000.00000 146 D69 -0.07184 0.02051 0.000001000.00000 147 D70 -0.06272 0.01720 0.000001000.00000 148 D71 -0.06484 -0.01123 0.000001000.00000 149 D72 -0.06624 0.00155 0.000001000.00000 150 D73 -0.05712 -0.00175 0.000001000.00000 151 D74 -0.05925 -0.03019 0.000001000.00000 152 D75 -0.07725 0.00241 0.000001000.00000 153 D76 -0.06813 -0.00090 0.000001000.00000 154 D77 -0.07026 -0.02934 0.000001000.00000 155 D78 0.00878 0.01318 0.000001000.00000 156 D79 0.05795 -0.03612 0.000001000.00000 157 D80 -0.11266 0.16230 0.000001000.00000 158 D81 0.01151 -0.01865 0.000001000.00000 159 D82 0.06068 -0.06796 0.000001000.00000 160 D83 -0.10994 0.13047 0.000001000.00000 161 D84 0.00447 -0.01159 0.000001000.00000 162 D85 0.05365 -0.06089 0.000001000.00000 163 D86 -0.11697 0.13753 0.000001000.00000 164 D87 0.06740 -0.05261 0.000001000.00000 165 D88 0.07864 -0.02873 0.000001000.00000 166 D89 0.16455 -0.17449 0.000001000.00000 167 D90 0.17578 -0.15061 0.000001000.00000 168 D91 -0.00903 0.02879 0.000001000.00000 169 D92 0.00220 0.05267 0.000001000.00000 RFO step: Lambda0=2.806841198D-08 Lambda=-2.71719145D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125555 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66237 0.00004 0.00000 0.00000 0.00000 2.66237 R2 2.66274 0.00001 0.00000 0.00008 0.00008 2.66282 R3 2.30658 0.00003 0.00000 -0.00002 -0.00002 2.30656 R4 2.81430 0.00013 0.00000 0.00011 0.00011 2.81441 R5 2.06532 -0.00001 0.00000 0.00005 0.00005 2.06537 R6 2.66123 0.00010 0.00000 0.00013 0.00013 2.66136 R7 4.08415 0.00024 0.00000 -0.00104 -0.00104 4.08311 R8 2.06521 -0.00002 0.00000 -0.00013 -0.00013 2.06508 R9 2.81401 -0.00002 0.00000 -0.00016 -0.00016 2.81386 R10 4.08916 0.00012 0.00000 0.00091 0.00091 4.09007 R11 4.23015 -0.00006 0.00000 0.00066 0.00066 4.23082 R12 2.30656 -0.00001 0.00000 0.00000 0.00000 2.30656 R13 2.07993 -0.00001 0.00000 -0.00002 -0.00002 2.07991 R14 2.63235 0.00003 0.00000 -0.00003 -0.00003 2.63233 R15 2.64073 -0.00005 0.00000 -0.00013 -0.00013 2.64060 R16 2.08313 -0.00001 0.00000 -0.00004 -0.00004 2.08309 R17 2.81600 0.00022 0.00000 0.00052 0.00052 2.81652 R18 2.12102 -0.00003 0.00000 -0.00007 -0.00007 2.12096 R19 2.12818 0.00000 0.00000 0.00002 0.00002 2.12819 R20 2.87797 -0.00002 0.00000 0.00004 0.00004 2.87802 R21 2.12115 0.00000 0.00000 -0.00002 -0.00002 2.12112 R22 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 R23 2.81647 0.00009 0.00000 0.00030 0.00030 2.81677 R24 2.08324 -0.00002 0.00000 -0.00001 -0.00001 2.08324 R25 2.63245 0.00007 0.00000 0.00001 0.00001 2.63245 R26 2.07991 0.00001 0.00000 -0.00001 -0.00001 2.07989 A1 1.88433 0.00000 0.00000 0.00002 0.00002 1.88435 A2 2.02844 0.00000 0.00000 0.00003 0.00003 2.02847 A3 1.90270 -0.00002 0.00000 0.00001 0.00001 1.90272 A4 2.35201 0.00002 0.00000 -0.00005 -0.00005 2.35196 A5 2.10394 -0.00004 0.00000 -0.00059 -0.00059 2.10335 A6 1.86743 -0.00002 0.00000 -0.00011 -0.00011 1.86732 A7 1.74045 0.00021 0.00000 0.00225 0.00225 1.74270 A8 2.20231 0.00002 0.00000 -0.00007 -0.00007 2.20224 A9 1.54815 -0.00002 0.00000 -0.00004 -0.00004 1.54811 A10 1.87849 -0.00009 0.00000 -0.00051 -0.00051 1.87797 A11 2.20102 0.00006 0.00000 0.00024 0.00024 2.20125 A12 1.86769 -0.00001 0.00000 0.00011 0.00011 1.86780 A13 1.87693 0.00003 0.00000 0.00034 0.00034 1.87726 A14 2.10506 -0.00006 0.00000 -0.00033 -0.00033 2.10474 A15 1.54953 -0.00006 0.00000 -0.00050 -0.00050 1.54903 A16 1.74043 0.00005 0.00000 0.00013 0.00013 1.74057 A17 1.82634 0.00008 0.00000 0.00144 0.00144 1.82778 A18 1.90255 0.00005 0.00000 -0.00002 -0.00002 1.90253 A19 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 A20 2.35230 -0.00004 0.00000 0.00005 0.00005 2.35235 A21 2.10733 0.00002 0.00000 -0.00003 -0.00003 2.10730 A22 2.09974 0.00003 0.00000 0.00021 0.00021 2.09994 A23 2.06331 -0.00004 0.00000 -0.00007 -0.00007 2.06324 A24 1.68869 0.00006 0.00000 -0.00064 -0.00064 1.68805 A25 1.71000 -0.00001 0.00000 -0.00010 -0.00010 1.70990 A26 1.65651 -0.00006 0.00000 -0.00042 -0.00042 1.65609 A27 2.09433 -0.00001 0.00000 -0.00005 -0.00005 2.09428 A28 2.09158 0.00006 0.00000 0.00073 0.00073 2.09231 A29 2.02999 -0.00005 0.00000 -0.00023 -0.00023 2.02976 A30 1.92130 0.00003 0.00000 0.00043 0.00043 1.92173 A31 1.87506 0.00002 0.00000 -0.00021 -0.00021 1.87485 A32 1.98225 -0.00006 0.00000 -0.00044 -0.00044 1.98180 A33 1.85773 -0.00003 0.00000 -0.00008 -0.00008 1.85766 A34 1.91936 0.00004 0.00000 0.00037 0.00037 1.91973 A35 1.90339 0.00001 0.00000 -0.00006 -0.00006 1.90333 A36 1.74146 0.00000 0.00000 -0.00134 -0.00134 1.74011 A37 1.91882 0.00002 0.00000 0.00024 0.00024 1.91906 A38 1.90372 -0.00003 0.00000 -0.00024 -0.00024 1.90348 A39 1.98221 0.00000 0.00000 0.00007 0.00007 1.98228 A40 1.85767 0.00000 0.00000 0.00000 0.00000 1.85767 A41 1.92100 0.00000 0.00000 -0.00013 -0.00013 1.92087 A42 1.87571 0.00000 0.00000 0.00005 0.00005 1.87576 A43 1.65634 -0.00003 0.00000 -0.00057 -0.00057 1.65577 A44 1.71080 -0.00001 0.00000 0.00032 0.00032 1.71112 A45 1.68646 0.00007 0.00000 0.00040 0.00040 1.68686 A46 2.02922 -0.00003 0.00000 -0.00049 -0.00049 2.02873 A47 2.09336 0.00003 0.00000 0.00065 0.00065 2.09401 A48 2.09397 -0.00001 0.00000 -0.00022 -0.00022 2.09375 A49 2.06348 0.00002 0.00000 -0.00011 -0.00011 2.06337 A50 2.10012 -0.00003 0.00000 0.00005 0.00005 2.10018 A51 2.10688 0.00001 0.00000 0.00005 0.00005 2.10692 D1 -3.12561 -0.00001 0.00000 0.00068 0.00068 -3.12493 D2 0.00851 0.00002 0.00000 0.00041 0.00041 0.00892 D3 -0.01184 0.00004 0.00000 0.00025 0.00025 -0.01159 D4 3.12159 -0.00002 0.00000 0.00033 0.00033 3.12192 D5 -2.68591 0.00000 0.00000 0.00054 0.00054 -2.68536 D6 -0.00175 -0.00008 0.00000 -0.00094 -0.00094 -0.00269 D7 1.95200 -0.00010 0.00000 -0.00064 -0.00064 1.95136 D8 0.44624 0.00003 0.00000 0.00021 0.00021 0.44645 D9 3.13040 -0.00004 0.00000 -0.00128 -0.00128 3.12912 D10 -1.19904 -0.00006 0.00000 -0.00098 -0.00098 -1.20002 D11 -2.65683 0.00013 0.00000 0.00112 0.00112 -2.65572 D12 -0.00533 0.00010 0.00000 0.00106 0.00106 -0.00428 D13 1.85119 0.00016 0.00000 0.00139 0.00139 1.85258 D14 -0.00593 0.00003 0.00000 -0.00066 -0.00066 -0.00659 D15 2.64557 0.00000 0.00000 -0.00072 -0.00072 2.64485 D16 -1.78110 0.00006 0.00000 -0.00038 -0.00038 -1.78148 D17 1.76928 -0.00006 0.00000 -0.00115 -0.00115 1.76812 D18 -1.86241 -0.00010 0.00000 -0.00122 -0.00122 -1.86362 D19 -0.00589 -0.00003 0.00000 -0.00088 -0.00088 -0.00677 D20 -3.04643 -0.00007 0.00000 -0.00041 -0.00041 -3.04684 D21 1.18725 -0.00003 0.00000 0.00016 0.00016 1.18740 D22 -0.93549 -0.00004 0.00000 0.00022 0.00022 -0.93527 D23 1.12856 -0.00005 0.00000 0.00003 0.00003 1.12859 D24 -0.92094 0.00000 0.00000 0.00059 0.00059 -0.92035 D25 -3.04367 -0.00001 0.00000 0.00065 0.00065 -3.04302 D26 -1.10135 -0.00004 0.00000 0.00023 0.00023 -1.10112 D27 3.13233 0.00000 0.00000 0.00079 0.00079 3.13312 D28 1.00960 0.00000 0.00000 0.00085 0.00085 1.01045 D29 -1.26607 0.00007 0.00000 -0.00085 -0.00085 -1.26692 D30 2.42588 0.00008 0.00000 -0.00092 -0.00092 2.42497 D31 0.01077 -0.00008 0.00000 -0.00085 -0.00085 0.00992 D32 -3.12051 -0.00001 0.00000 -0.00095 -0.00095 -3.12146 D33 2.69469 -0.00008 0.00000 -0.00072 -0.00072 2.69397 D34 -0.43658 -0.00001 0.00000 -0.00083 -0.00083 -0.43741 D35 -1.94136 -0.00013 0.00000 -0.00130 -0.00130 -1.94266 D36 1.21056 -0.00006 0.00000 -0.00141 -0.00141 1.20915 D37 -0.99899 0.00001 0.00000 0.00049 0.00049 -0.99851 D38 -3.12245 0.00001 0.00000 0.00072 0.00072 -3.12173 D39 1.11055 0.00008 0.00000 0.00105 0.00105 1.11160 D40 3.05547 -0.00003 0.00000 0.00035 0.00035 3.05582 D41 0.93202 -0.00003 0.00000 0.00058 0.00058 0.93260 D42 -1.11817 0.00003 0.00000 0.00091 0.00091 -1.11726 D43 0.94589 0.00003 0.00000 0.00076 0.00076 0.94665 D44 -1.17757 0.00003 0.00000 0.00099 0.00099 -1.17658 D45 3.05543 0.00010 0.00000 0.00133 0.00133 3.05675 D46 -0.33976 -0.00007 0.00000 0.00201 0.00201 -0.33775 D47 -1.82222 -0.00001 0.00000 0.00013 0.00013 -1.82210 D48 -0.01965 0.00001 0.00000 -0.00040 -0.00040 -0.02006 D49 2.72205 0.00000 0.00000 0.00084 0.00084 2.72289 D50 1.14863 0.00003 0.00000 0.00081 0.00081 1.14944 D51 2.95120 0.00005 0.00000 0.00028 0.00028 2.95148 D52 -0.59028 0.00005 0.00000 0.00152 0.00152 -0.58876 D53 2.97232 -0.00002 0.00000 -0.00122 -0.00122 2.97110 D54 0.00009 0.00000 0.00000 -0.00119 -0.00119 -0.00110 D55 0.00070 -0.00006 0.00000 -0.00188 -0.00188 -0.00118 D56 -2.97154 -0.00004 0.00000 -0.00184 -0.00184 -2.97338 D57 0.97139 -0.00003 0.00000 0.00190 0.00190 0.97329 D58 2.98740 -0.00004 0.00000 0.00192 0.00192 2.98931 D59 -1.18934 -0.00006 0.00000 0.00141 0.00141 -1.18793 D60 2.72865 0.00002 0.00000 0.00105 0.00105 2.72970 D61 -1.53853 0.00001 0.00000 0.00107 0.00107 -1.53747 D62 0.56791 -0.00001 0.00000 0.00056 0.00056 0.56848 D63 -0.79856 0.00002 0.00000 0.00228 0.00228 -0.79628 D64 1.21744 0.00001 0.00000 0.00229 0.00229 1.21974 D65 -2.95930 -0.00001 0.00000 0.00179 0.00179 -2.95751 D66 -0.59717 0.00003 0.00000 -0.00197 -0.00197 -0.59914 D67 -2.62408 0.00001 0.00000 -0.00189 -0.00189 -2.62597 D68 1.59966 0.00000 0.00000 -0.00197 -0.00197 1.59770 D69 2.15429 0.00002 0.00000 -0.00201 -0.00201 2.15227 D70 -2.09811 0.00002 0.00000 -0.00202 -0.00202 -2.10013 D71 -0.00667 0.00000 0.00000 -0.00207 -0.00207 -0.00874 D72 -0.00750 -0.00001 0.00000 -0.00253 -0.00253 -0.01003 D73 2.02329 -0.00001 0.00000 -0.00254 -0.00254 2.02075 D74 -2.16845 -0.00002 0.00000 -0.00259 -0.00259 -2.17105 D75 -2.03848 0.00000 0.00000 -0.00262 -0.00262 -2.04110 D76 -0.00769 0.00000 0.00000 -0.00262 -0.00262 -0.01031 D77 2.08375 -0.00001 0.00000 -0.00268 -0.00268 2.08108 D78 1.19789 0.00007 0.00000 0.00219 0.00220 1.20008 D79 2.96852 0.00003 0.00000 0.00216 0.00216 2.97068 D80 -0.55700 0.00001 0.00000 0.00194 0.00194 -0.55506 D81 -0.96188 0.00004 0.00000 0.00193 0.00193 -0.95994 D82 0.80875 0.00000 0.00000 0.00190 0.00190 0.81065 D83 -2.71677 -0.00002 0.00000 0.00168 0.00168 -2.71508 D84 -2.97801 0.00004 0.00000 0.00197 0.00197 -2.97604 D85 -1.20738 0.00000 0.00000 0.00194 0.00194 -1.20545 D86 1.55028 -0.00002 0.00000 0.00172 0.00172 1.55200 D87 -1.15199 0.00003 0.00000 0.00039 0.00039 -1.15159 D88 1.81957 0.00001 0.00000 0.00036 0.00036 1.81993 D89 0.58576 0.00004 0.00000 0.00010 0.00010 0.58586 D90 -2.72587 0.00002 0.00000 0.00006 0.00006 -2.72580 D91 -2.95403 0.00000 0.00000 -0.00017 -0.00017 -2.95420 D92 0.01753 -0.00001 0.00000 -0.00021 -0.00021 0.01732 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005474 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-1.344551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.344653 1.023717 -2.934451 2 6 0 -2.645508 1.648450 -1.708036 3 8 0 -3.150679 2.757421 -1.777306 4 6 0 -2.257565 0.740641 -0.592928 5 1 0 -2.758333 0.806790 0.376290 6 6 0 -1.728539 -0.426359 -1.177425 7 1 0 -1.739990 -1.427885 -0.740378 8 6 0 -1.794802 -0.242921 -2.653626 9 8 0 -1.496900 -0.927443 -3.619286 10 6 0 0.638126 0.839494 -1.533493 11 1 0 1.070442 0.877765 -2.544950 12 6 0 0.417398 -0.380900 -0.899240 13 1 0 0.658756 -1.323120 -1.417975 14 6 0 0.353935 -0.443743 0.588519 15 1 0 -0.231610 -1.344960 0.912006 16 1 0 1.404659 -0.594543 0.964744 17 6 0 -0.227188 0.811241 1.226314 18 1 0 -1.111978 0.542943 1.862753 19 1 0 0.538921 1.260381 1.918745 20 6 0 -0.607457 1.860693 0.238465 21 1 0 -1.183291 2.714505 0.631795 22 6 0 0.111215 1.993408 -0.947471 23 1 0 0.125341 2.949628 -1.492295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408864 0.000000 3 O 2.234814 1.220580 0.000000 4 C 2.360180 1.489323 2.503559 0.000000 5 H 3.343531 2.250675 2.932042 1.092945 0.000000 6 C 2.359970 2.329638 3.538191 1.408330 2.234987 7 H 3.345135 3.349651 4.536745 2.234307 2.697729 8 C 1.409103 2.279281 3.407109 2.329811 3.348235 9 O 2.234884 3.406963 4.439155 3.538355 4.534689 10 C 3.300544 3.386314 4.253579 3.046220 3.896701 11 H 3.440332 3.886214 4.684042 3.860676 4.816451 12 C 3.707285 3.762154 4.832312 2.916695 3.622548 13 H 4.102172 4.453372 5.593902 3.666707 4.408220 14 C 4.674092 4.318343 5.303480 3.101372 3.360816 15 H 4.987065 4.653174 5.708143 3.273996 3.361749 16 H 5.646223 5.345898 6.285349 4.197731 4.431763 17 C 4.673411 3.893533 4.621272 2.727097 2.670067 18 H 4.976324 4.040346 4.723372 2.716951 2.233758 19 H 5.650179 4.841975 5.432777 3.794597 3.668350 20 C 3.712920 2.826228 3.366813 2.160691 2.399161 21 H 4.114078 2.957932 3.110663 2.559326 2.487050 22 C 3.304494 2.880447 3.451419 2.703006 3.375605 23 H 3.448161 3.068748 3.294008 3.371458 4.049561 6 7 8 9 10 6 C 0.000000 7 H 1.092792 0.000000 8 C 1.489030 2.251147 0.000000 9 O 2.503483 2.932175 1.220580 0.000000 10 C 2.707448 3.380159 2.888850 3.468563 0.000000 11 H 3.377153 4.058452 3.078534 3.317260 1.100639 12 C 2.164371 2.403277 2.826790 3.370741 1.392968 13 H 2.561489 2.494814 2.951883 3.106314 2.165796 14 C 2.730487 2.668150 3.894728 4.622248 2.496077 15 H 2.729532 2.238852 4.046207 4.723123 3.392454 16 H 3.799225 3.672971 4.842808 5.435366 2.980809 17 C 3.092519 3.342175 4.315392 5.302361 2.892421 18 H 3.249981 3.324884 4.634815 5.688844 3.832139 19 H 4.191985 4.414878 5.349089 6.292927 3.479215 20 C 2.914134 3.613241 3.768178 4.842216 2.394611 21 H 3.665461 4.399110 4.462545 5.606587 3.394363 22 C 3.048417 3.895522 3.397798 4.272704 1.397346 23 H 3.864364 4.817412 3.902308 4.710354 2.171937 11 12 13 14 15 11 H 0.000000 12 C 2.172342 0.000000 13 H 2.506683 1.102324 0.000000 14 C 3.475399 1.490437 2.211840 0.000000 15 H 4.311194 2.152030 2.494401 1.122363 0.000000 16 H 3.820647 2.120086 2.600873 1.126192 1.800912 17 C 3.988822 2.520847 3.511788 1.522981 2.178994 18 H 4.929798 3.289541 4.169036 2.178559 2.289792 19 H 4.511483 3.263374 4.221675 2.169737 2.897421 20 C 3.395422 2.714672 3.805753 2.521356 3.297140 21 H 4.306348 3.806286 4.888468 3.512758 4.178933 22 C 2.171800 2.394455 3.394192 2.891000 3.836650 23 H 2.508767 3.395502 4.306557 3.987105 4.934731 16 17 18 19 20 16 H 0.000000 17 C 2.169694 0.000000 18 H 2.904093 1.122449 0.000000 19 H 2.258399 1.126104 1.800922 0.000000 20 C 3.256421 1.490570 2.151585 2.120825 0.000000 21 H 4.214042 2.211335 2.497204 2.595522 1.102401 22 C 3.468005 2.497474 3.390783 2.989223 1.393035 23 H 4.498316 3.476753 4.310388 3.828812 2.172166 21 22 23 21 H 0.000000 22 C 2.165596 0.000000 23 H 2.505905 1.100632 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 8 0 -2.150861 -0.001797 0.219730 2 6 0 -1.462143 -1.140009 -0.243994 3 8 0 -1.941073 -2.220953 0.059323 4 6 0 -0.276017 -0.702310 -1.031145 5 1 0 0.141171 -1.345515 -1.810100 6 6 0 -0.276995 0.706016 -1.028102 7 1 0 0.144657 1.352200 -1.801957 8 6 0 -1.466677 1.139267 -0.244418 9 8 0 -1.951998 2.218187 0.055932 10 6 0 0.837170 0.689313 1.439413 11 1 0 0.334250 1.237678 2.250446 12 6 0 1.297252 1.357203 0.306890 13 1 0 1.142403 2.444030 0.207149 14 6 0 2.401877 0.770492 -0.503651 15 1 0 2.361819 1.165310 -1.553515 16 1 0 3.372746 1.133727 -0.063443 17 6 0 2.402225 -0.752403 -0.519708 18 1 0 2.351752 -1.124334 -1.577542 19 1 0 3.377585 -1.124413 -0.097344 20 6 0 1.305077 -1.357390 0.287793 21 1 0 1.159398 -2.444304 0.175170 22 6 0 0.841894 -0.707992 1.429848 23 1 0 0.343692 -1.271015 2.233708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578993 0.8599101 0.6519617 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 468.7602265328 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 -0.000088 0.000558 Ang= 0.07 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) = -0.514992651802E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 8 -0.000035550 -0.000046218 -0.000041118 2 6 -0.000228258 -0.000031891 -0.000058257 3 8 -0.000031751 0.000016155 -0.000006772 4 6 -0.000047698 0.000040023 -0.000065893 5 1 0.000053612 -0.000012090 0.000018557 6 6 -0.000086068 -0.000006449 0.000040533 7 1 0.000084288 -0.000041641 -0.000027717 8 6 0.000015000 0.000042407 -0.000004867 9 8 0.000026412 0.000008860 0.000018061 10 6 -0.000002544 -0.000038477 -0.000021020 11 1 0.000001509 -0.000000764 0.000002653 12 6 0.000013405 0.000029804 0.000003013 13 1 0.000037973 -0.000005000 0.000020097 14 6 0.000002296 0.000012647 -0.000045491 15 1 -0.000075221 0.000052579 -0.000010208 16 1 -0.000007426 -0.000039382 0.000004166 17 6 0.000015203 0.000012794 0.000020396 18 1 0.000004637 -0.000012950 0.000002605 19 1 -0.000003839 0.000011484 -0.000003097 20 6 0.000105073 0.000000971 0.000077334 21 1 0.000019046 0.000013652 0.000001569 22 6 0.000119272 -0.000016123 0.000083962 23 1 0.000020629 0.000009609 -0.000008509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228258 RMS 0.000047317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244552 RMS 0.000040083 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 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05480 0.00255 0.00564 0.01090 0.01168 Eigenvalues --- 0.01342 0.01449 0.01606 0.02050 0.02187 Eigenvalues --- 0.02259 0.02558 0.02677 0.03117 0.03545 Eigenvalues --- 0.03764 0.03849 0.03959 0.04037 0.04250 Eigenvalues --- 0.04975 0.05195 0.05466 0.05709 0.06260 Eigenvalues --- 0.07107 0.07707 0.08496 0.10451 0.10858 Eigenvalues --- 0.11156 0.11208 0.11321 0.13307 0.14156 Eigenvalues --- 0.15143 0.15476 0.17336 0.22526 0.27081 Eigenvalues --- 0.28807 0.30033 0.31704 0.32101 0.32239 Eigenvalues --- 0.33235 0.34385 0.34582 0.34845 0.35723 Eigenvalues --- 0.36075 0.36633 0.38447 0.38727 0.40146 Eigenvalues --- 0.41343 0.43969 0.50794 0.54969 0.57625 Eigenvalues --- 0.69074 1.17645 1.187451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D15 D89 D80 1 0.53532 0.40551 0.17200 -0.16982 0.16772 D11 D52 D90 D30 D8 1 -0.15387 0.14794 -0.14750 -0.14618 -0.14220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00022 0.01084 0.00007 -0.05480 2 R2 -0.00035 0.00964 -0.00005 0.00255 3 R3 0.00083 -0.00024 -0.00004 0.00564 4 R4 0.00474 -0.02229 0.00001 0.01090 5 R5 0.01111 -0.01880 0.00003 0.01168 6 R6 0.05917 -0.13531 -0.00001 0.01342 7 R7 -0.21440 0.53532 0.00000 0.01449 8 R8 0.00828 -0.00810 -0.00001 0.01606 9 R9 0.00385 0.00758 0.00002 0.02050 10 R10 -0.23559 0.40551 0.00003 0.02187 11 R11 0.31770 0.07943 0.00001 0.02259 12 R12 0.00083 -0.00213 0.00000 0.02558 13 R13 -0.00228 0.00123 0.00000 0.02677 14 R14 0.05409 -0.09934 0.00000 0.03117 15 R15 -0.03377 0.10030 -0.00001 0.03545 16 R16 0.00642 0.00034 0.00000 0.03764 17 R17 0.01573 -0.01544 -0.00001 0.03849 18 R18 -0.00309 -0.00348 0.00001 0.03959 19 R19 -0.00177 0.00253 -0.00001 0.04037 20 R20 0.00543 0.01307 -0.00003 0.04250 21 R21 -0.00143 -0.00094 -0.00001 0.04975 22 R22 -0.00246 0.00453 0.00001 0.05195 23 R23 0.02196 -0.03315 -0.00001 0.05466 24 R24 0.00641 -0.00697 0.00001 0.05709 25 R25 0.05497 -0.13273 -0.00006 0.06260 26 R26 -0.00230 0.00371 -0.00006 0.07107 27 A1 0.00855 -0.01195 0.00000 0.07707 28 A2 -0.00180 0.00627 0.00002 0.08496 29 A3 0.00538 -0.01927 -0.00003 0.10451 30 A4 -0.00362 0.01298 -0.00001 0.10858 31 A5 -0.02716 0.01821 -0.00002 0.11156 32 A6 -0.01046 0.03587 0.00000 0.11208 33 A7 0.07621 -0.07787 -0.00001 0.11321 34 A8 -0.05334 0.03260 0.00000 0.13307 35 A9 0.09745 -0.07462 0.00006 0.14156 36 A10 0.00648 -0.02302 0.00012 0.15143 37 A11 -0.05660 0.02742 -0.00004 0.15476 38 A12 -0.00752 0.01518 -0.00014 0.17336 39 A13 -0.00623 0.01407 -0.00009 0.22526 40 A14 -0.02608 0.02278 -0.00001 0.27081 41 A15 0.11484 -0.06951 0.00000 0.28807 42 A16 0.06861 -0.07623 -0.00008 0.30033 43 A17 -0.07638 0.04309 0.00004 0.31704 44 A18 0.00413 -0.01939 0.00001 0.32101 45 A19 -0.00112 0.00661 -0.00005 0.32239 46 A20 -0.00305 0.01276 0.00004 0.33235 47 A21 -0.00582 0.02038 0.00003 0.34385 48 A22 0.02772 -0.03701 -0.00006 0.34582 49 A23 -0.02052 0.02020 -0.00005 0.34845 50 A24 0.09234 -0.08230 0.00000 0.35723 51 A25 -0.00487 -0.00889 -0.00001 0.36075 52 A26 0.07954 -0.03843 -0.00001 0.36633 53 A27 -0.01228 0.02154 0.00005 0.38447 54 A28 -0.05417 0.02291 0.00003 0.38727 55 A29 0.00123 0.00620 0.00005 0.40146 56 A30 -0.00130 -0.01080 -0.00017 0.41343 57 A31 0.00406 -0.01349 -0.00016 0.43969 58 A32 -0.02007 0.02496 -0.00005 0.50794 59 A33 0.00091 0.00189 -0.00002 0.54969 60 A34 0.01395 0.02223 -0.00024 0.57625 61 A35 0.00351 -0.02745 0.00024 0.69074 62 A36 -0.06496 0.03844 -0.00004 1.17645 63 A37 0.00772 0.00872 0.00005 1.18745 64 A38 0.00180 -0.01797 0.000001000.00000 65 A39 -0.01744 0.02159 0.000001000.00000 66 A40 0.00308 0.00205 0.000001000.00000 67 A41 -0.00019 0.00710 0.000001000.00000 68 A42 0.00627 -0.02381 0.000001000.00000 69 A43 0.04588 -0.05591 0.000001000.00000 70 A44 0.02245 -0.01638 0.000001000.00000 71 A45 0.08748 -0.10254 0.000001000.00000 72 A46 0.00023 0.00608 0.000001000.00000 73 A47 -0.04440 0.04166 0.000001000.00000 74 A48 -0.01668 0.02053 0.000001000.00000 75 A49 -0.01975 0.03304 0.000001000.00000 76 A50 0.02711 -0.04539 0.000001000.00000 77 A51 -0.00605 0.01639 0.000001000.00000 78 D1 -0.00211 -0.04440 0.000001000.00000 79 D2 -0.00555 -0.04619 0.000001000.00000 80 D3 0.00629 0.03861 0.000001000.00000 81 D4 0.00159 0.03644 0.000001000.00000 82 D5 0.19209 -0.13986 0.000001000.00000 83 D6 0.00263 0.03643 0.000001000.00000 84 D7 0.03689 -0.00865 0.000001000.00000 85 D8 0.18777 -0.14220 0.000001000.00000 86 D9 -0.00169 0.03408 0.000001000.00000 87 D10 0.03257 -0.01099 0.000001000.00000 88 D11 0.19321 -0.15387 0.000001000.00000 89 D12 0.00127 -0.01239 0.000001000.00000 90 D13 0.07286 -0.08613 0.000001000.00000 91 D14 -0.00019 0.03052 0.000001000.00000 92 D15 -0.19213 0.17200 0.000001000.00000 93 D16 -0.12055 0.09827 0.000001000.00000 94 D17 0.10903 -0.07169 0.000001000.00000 95 D18 -0.08291 0.06978 0.000001000.00000 96 D19 -0.01132 -0.00395 0.000001000.00000 97 D20 -0.01090 0.00451 0.000001000.00000 98 D21 -0.02426 0.01242 0.000001000.00000 99 D22 -0.03282 0.01922 0.000001000.00000 100 D23 -0.00749 0.00603 0.000001000.00000 101 D24 -0.02086 0.01394 0.000001000.00000 102 D25 -0.02942 0.02074 0.000001000.00000 103 D26 0.01086 0.00473 0.000001000.00000 104 D27 -0.00251 0.01263 0.000001000.00000 105 D28 -0.01107 0.01943 0.000001000.00000 106 D29 -0.15058 0.01108 0.000001000.00000 107 D30 0.06207 -0.14618 0.000001000.00000 108 D31 -0.00476 -0.01555 0.000001000.00000 109 D32 0.00116 -0.01271 0.000001000.00000 110 D33 -0.19463 0.11823 0.000001000.00000 111 D34 -0.18871 0.12107 0.000001000.00000 112 D35 -0.02300 -0.00518 0.000001000.00000 113 D36 -0.01709 -0.00233 0.000001000.00000 114 D37 0.02552 -0.00790 0.000001000.00000 115 D38 0.01742 -0.00867 0.000001000.00000 116 D39 0.00089 -0.00575 0.000001000.00000 117 D40 0.04349 -0.01369 0.000001000.00000 118 D41 0.03540 -0.01446 0.000001000.00000 119 D42 0.01887 -0.01153 0.000001000.00000 120 D43 0.04332 -0.01801 0.000001000.00000 121 D44 0.03522 -0.01878 0.000001000.00000 122 D45 0.01869 -0.01586 0.000001000.00000 123 D46 0.15963 -0.01926 0.000001000.00000 124 D47 -0.04516 0.03818 0.000001000.00000 125 D48 0.00324 -0.01788 0.000001000.00000 126 D49 -0.18242 0.12792 0.000001000.00000 127 D50 -0.03333 0.05821 0.000001000.00000 128 D51 0.01507 0.00214 0.000001000.00000 129 D52 -0.17058 0.14794 0.000001000.00000 130 D53 -0.01077 0.03818 0.000001000.00000 131 D54 -0.01875 0.00975 0.000001000.00000 132 D55 -0.01918 0.01248 0.000001000.00000 133 D56 -0.02717 -0.01595 0.000001000.00000 134 D57 0.06486 0.01615 0.000001000.00000 135 D58 0.06752 0.00525 0.000001000.00000 136 D59 0.06224 -0.02303 0.000001000.00000 137 D60 0.21009 -0.09874 0.000001000.00000 138 D61 0.21275 -0.10963 0.000001000.00000 139 D62 0.20746 -0.13791 0.000001000.00000 140 D63 0.02867 0.04508 0.000001000.00000 141 D64 0.03133 0.03418 0.000001000.00000 142 D65 0.02605 0.00590 0.000001000.00000 143 D66 -0.02615 -0.06667 0.000001000.00000 144 D67 -0.03079 -0.04631 0.000001000.00000 145 D68 -0.04284 -0.02650 0.000001000.00000 146 D69 -0.07161 0.01269 0.000001000.00000 147 D70 -0.06249 0.00973 0.000001000.00000 148 D71 -0.06457 -0.01908 0.000001000.00000 149 D72 -0.06597 -0.00847 0.000001000.00000 150 D73 -0.05685 -0.01142 0.000001000.00000 151 D74 -0.05893 -0.04024 0.000001000.00000 152 D75 -0.07698 -0.00747 0.000001000.00000 153 D76 -0.06786 -0.01042 0.000001000.00000 154 D77 -0.06995 -0.03924 0.000001000.00000 155 D78 0.00860 0.02208 0.000001000.00000 156 D79 0.05789 -0.02438 0.000001000.00000 157 D80 -0.11283 0.16772 0.000001000.00000 158 D81 0.01136 -0.01062 0.000001000.00000 159 D82 0.06065 -0.05708 0.000001000.00000 160 D83 -0.11008 0.13502 0.000001000.00000 161 D84 0.00432 -0.00356 0.000001000.00000 162 D85 0.05361 -0.05002 0.000001000.00000 163 D86 -0.11711 0.14208 0.000001000.00000 164 D87 0.06735 -0.05113 0.000001000.00000 165 D88 0.07871 -0.02882 0.000001000.00000 166 D89 0.16456 -0.16982 0.000001000.00000 167 D90 0.17592 -0.14750 0.000001000.00000 168 D91 -0.00915 0.02653 0.000001000.00000 169 D92 0.00221 0.04885 0.000001000.00000 RFO step: Lambda0=8.161822895D-08 Lambda=-2.26233394D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200241 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66237 0.00002 0.00000 0.00000 0.00000 2.66237 R2 2.66282 -0.00001 0.00000 -0.00008 -0.00008 2.66273 R3 2.30656 0.00003 0.00000 -0.00002 -0.00002 2.30654 R4 2.81441 0.00011 0.00000 0.00007 0.00007 2.81449 R5 2.06537 -0.00001 0.00000 0.00003 0.00003 2.06540 R6 2.66136 0.00005 0.00000 0.00029 0.00029 2.66165 R7 4.08311 0.00024 0.00000 -0.00038 -0.00038 4.08273 R8 2.06508 0.00000 0.00000 0.00018 0.00018 2.06526 R9 2.81386 0.00001 0.00000 -0.00003 -0.00003 2.81382 R10 4.09007 0.00011 0.00000 -0.00036 -0.00037 4.08970 R11 4.23082 -0.00008 0.00000 0.00115 0.00115 4.23196 R12 2.30656 -0.00001 0.00000 0.00001 0.00001 2.30657 R13 2.07991 0.00000 0.00000 -0.00001 -0.00001 2.07990 R14 2.63233 -0.00004 0.00000 0.00006 0.00006 2.63239 R15 2.64060 0.00000 0.00000 -0.00018 -0.00018 2.64042 R16 2.08309 0.00000 0.00000 0.00001 0.00001 2.08310 R17 2.81652 0.00000 0.00000 -0.00027 -0.00027 2.81624 R18 2.12096 -0.00003 0.00000 -0.00003 -0.00003 2.12093 R19 2.12819 0.00000 0.00000 0.00001 0.00001 2.12820 R20 2.87802 -0.00003 0.00000 -0.00007 -0.00007 2.87795 R21 2.12112 0.00000 0.00000 0.00005 0.00005 2.12117 R22 2.12803 0.00000 0.00000 -0.00004 -0.00004 2.12799 R23 2.81677 -0.00003 0.00000 -0.00003 -0.00003 2.81674 R24 2.08324 0.00000 0.00000 0.00001 0.00001 2.08324 R25 2.63245 0.00002 0.00000 0.00011 0.00011 2.63256 R26 2.07989 0.00001 0.00000 0.00002 0.00002 2.07991 A1 1.88435 -0.00001 0.00000 0.00001 0.00001 1.88436 A2 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 A3 1.90272 -0.00001 0.00000 0.00005 0.00005 1.90276 A4 2.35196 0.00001 0.00000 -0.00004 -0.00004 2.35192 A5 2.10335 -0.00002 0.00000 -0.00063 -0.00063 2.10272 A6 1.86732 -0.00002 0.00000 -0.00010 -0.00010 1.86722 A7 1.74270 0.00017 0.00000 0.00356 0.00356 1.74626 A8 2.20224 0.00000 0.00000 -0.00033 -0.00033 2.20191 A9 1.54811 -0.00002 0.00000 -0.00044 -0.00044 1.54767 A10 1.87797 -0.00007 0.00000 -0.00072 -0.00072 1.87725 A11 2.20125 0.00004 0.00000 0.00015 0.00015 2.20140 A12 1.86780 -0.00001 0.00000 -0.00003 -0.00003 1.86777 A13 1.87726 0.00002 0.00000 0.00067 0.00067 1.87794 A14 2.10474 -0.00003 0.00000 0.00002 0.00002 2.10476 A15 1.54903 -0.00005 0.00000 -0.00102 -0.00102 1.54801 A16 1.74057 0.00005 0.00000 0.00016 0.00016 1.74073 A17 1.82778 0.00003 0.00000 0.00188 0.00188 1.82966 A18 1.90253 0.00005 0.00000 0.00008 0.00008 1.90261 A19 2.02827 -0.00001 0.00000 0.00002 0.00002 2.02829 A20 2.35235 -0.00004 0.00000 -0.00009 -0.00009 2.35226 A21 2.10730 0.00001 0.00000 0.00002 0.00002 2.10733 A22 2.09994 0.00001 0.00000 0.00006 0.00006 2.10000 A23 2.06324 -0.00001 0.00000 -0.00007 -0.00007 2.06317 A24 1.68805 0.00006 0.00000 0.00016 0.00016 1.68821 A25 1.70990 -0.00001 0.00000 -0.00016 -0.00016 1.70974 A26 1.65609 -0.00002 0.00000 0.00045 0.00045 1.65654 A27 2.09428 0.00000 0.00000 0.00008 0.00008 2.09436 A28 2.09231 -0.00001 0.00000 -0.00061 -0.00061 2.09170 A29 2.02976 -0.00001 0.00000 0.00035 0.00035 2.03011 A30 1.92173 0.00001 0.00000 0.00007 0.00007 1.92180 A31 1.87485 0.00000 0.00000 0.00002 0.00002 1.87487 A32 1.98180 0.00002 0.00000 0.00020 0.00020 1.98200 A33 1.85766 -0.00002 0.00000 0.00000 0.00000 1.85766 A34 1.91973 -0.00001 0.00000 -0.00050 -0.00050 1.91923 A35 1.90333 0.00000 0.00000 0.00021 0.00021 1.90354 A36 1.74011 0.00002 0.00000 -0.00179 -0.00180 1.73832 A37 1.91906 0.00000 0.00000 -0.00026 -0.00026 1.91880 A38 1.90348 0.00000 0.00000 0.00034 0.00034 1.90382 A39 1.98228 -0.00001 0.00000 -0.00018 -0.00019 1.98210 A40 1.85767 0.00000 0.00000 -0.00014 -0.00014 1.85754 A41 1.92087 0.00001 0.00000 0.00007 0.00007 1.92094 A42 1.87576 -0.00001 0.00000 0.00018 0.00018 1.87594 A43 1.65577 -0.00001 0.00000 -0.00055 -0.00055 1.65522 A44 1.71112 -0.00001 0.00000 0.00055 0.00055 1.71167 A45 1.68686 0.00005 0.00000 0.00059 0.00059 1.68745 A46 2.02873 0.00000 0.00000 -0.00024 -0.00024 2.02850 A47 2.09401 -0.00002 0.00000 0.00017 0.00017 2.09418 A48 2.09375 0.00001 0.00000 -0.00017 -0.00017 2.09358 A49 2.06337 0.00001 0.00000 0.00007 0.00007 2.06344 A50 2.10018 -0.00002 0.00000 -0.00006 -0.00006 2.10012 A51 2.10692 0.00001 0.00000 -0.00002 -0.00002 2.10691 D1 -3.12493 -0.00001 0.00000 0.00072 0.00072 -3.12421 D2 0.00892 0.00001 0.00000 0.00029 0.00029 0.00921 D3 -0.01159 0.00003 0.00000 0.00079 0.00079 -0.01080 D4 3.12192 -0.00002 0.00000 0.00102 0.00102 3.12294 D5 -2.68536 0.00000 0.00000 0.00080 0.00080 -2.68456 D6 -0.00269 -0.00006 0.00000 -0.00130 -0.00130 -0.00399 D7 1.95136 -0.00007 0.00000 -0.00069 -0.00069 1.95067 D8 0.44645 0.00003 0.00000 0.00026 0.00025 0.44670 D9 3.12912 -0.00003 0.00000 -0.00185 -0.00185 3.12727 D10 -1.20002 -0.00004 0.00000 -0.00124 -0.00124 -1.20125 D11 -2.65572 0.00009 0.00000 0.00143 0.00143 -2.65428 D12 -0.00428 0.00007 0.00000 0.00172 0.00172 -0.00255 D13 1.85258 0.00013 0.00000 0.00217 0.00217 1.85475 D14 -0.00659 0.00002 0.00000 -0.00092 -0.00092 -0.00751 D15 2.64485 0.00000 0.00000 -0.00063 -0.00063 2.64422 D16 -1.78148 0.00006 0.00000 -0.00018 -0.00018 -1.78166 D17 1.76812 -0.00006 0.00000 -0.00224 -0.00224 1.76588 D18 -1.86362 -0.00008 0.00000 -0.00195 -0.00195 -1.86558 D19 -0.00677 -0.00002 0.00000 -0.00151 -0.00151 -0.00827 D20 -3.04684 -0.00002 0.00000 -0.00028 -0.00028 -3.04712 D21 1.18740 -0.00002 0.00000 -0.00002 -0.00002 1.18738 D22 -0.93527 -0.00004 0.00000 -0.00011 -0.00011 -0.93538 D23 1.12859 -0.00001 0.00000 0.00017 0.00017 1.12876 D24 -0.92035 -0.00001 0.00000 0.00043 0.00043 -0.91992 D25 -3.04302 -0.00003 0.00000 0.00034 0.00034 -3.04269 D26 -1.10112 0.00000 0.00000 0.00084 0.00084 -1.10028 D27 3.13312 0.00001 0.00000 0.00110 0.00110 3.13423 D28 1.01045 -0.00001 0.00000 0.00101 0.00101 1.01147 D29 -1.26692 0.00003 0.00000 -0.00122 -0.00122 -1.26814 D30 2.42497 0.00005 0.00000 -0.00154 -0.00154 2.42342 D31 0.00992 -0.00007 0.00000 -0.00161 -0.00161 0.00831 D32 -3.12146 -0.00001 0.00000 -0.00190 -0.00190 -3.12336 D33 2.69397 -0.00006 0.00000 -0.00129 -0.00129 2.69267 D34 -0.43741 -0.00001 0.00000 -0.00159 -0.00159 -0.43900 D35 -1.94266 -0.00011 0.00000 -0.00240 -0.00240 -1.94505 D36 1.20915 -0.00005 0.00000 -0.00269 -0.00269 1.20646 D37 -0.99851 0.00002 0.00000 0.00135 0.00135 -0.99716 D38 -3.12173 0.00000 0.00000 0.00126 0.00126 -3.12047 D39 1.11160 0.00002 0.00000 0.00084 0.00084 1.11244 D40 3.05582 0.00000 0.00000 0.00143 0.00143 3.05726 D41 0.93260 -0.00002 0.00000 0.00135 0.00135 0.93395 D42 -1.11726 0.00000 0.00000 0.00092 0.00092 -1.11633 D43 0.94665 0.00003 0.00000 0.00159 0.00159 0.94824 D44 -1.17658 0.00001 0.00000 0.00151 0.00151 -1.17507 D45 3.05675 0.00003 0.00000 0.00108 0.00108 3.05783 D46 -0.33775 -0.00007 0.00000 0.00249 0.00249 -0.33526 D47 -1.82210 -0.00001 0.00000 0.00028 0.00028 -1.82182 D48 -0.02006 0.00002 0.00000 0.00021 0.00021 -0.01985 D49 2.72289 -0.00002 0.00000 -0.00022 -0.00022 2.72268 D50 1.14944 0.00001 0.00000 0.00037 0.00037 1.14981 D51 2.95148 0.00004 0.00000 0.00030 0.00030 2.95178 D52 -0.58876 0.00000 0.00000 -0.00012 -0.00012 -0.58888 D53 2.97110 -0.00001 0.00000 -0.00161 -0.00161 2.96949 D54 -0.00110 0.00000 0.00000 -0.00159 -0.00159 -0.00269 D55 -0.00118 -0.00003 0.00000 -0.00170 -0.00170 -0.00288 D56 -2.97338 -0.00001 0.00000 -0.00168 -0.00168 -2.97505 D57 0.97329 -0.00002 0.00000 0.00252 0.00252 0.97582 D58 2.98931 -0.00004 0.00000 0.00257 0.00257 2.99188 D59 -1.18793 -0.00003 0.00000 0.00298 0.00298 -1.18495 D60 2.72970 0.00003 0.00000 0.00286 0.00286 2.73256 D61 -1.53747 0.00002 0.00000 0.00291 0.00291 -1.53456 D62 0.56848 0.00003 0.00000 0.00332 0.00332 0.57179 D63 -0.79628 0.00000 0.00000 0.00240 0.00240 -0.79389 D64 1.21974 -0.00002 0.00000 0.00245 0.00245 1.22218 D65 -2.95751 -0.00001 0.00000 0.00286 0.00286 -2.95465 D66 -0.59914 0.00001 0.00000 -0.00204 -0.00204 -0.60118 D67 -2.62597 0.00002 0.00000 -0.00210 -0.00210 -2.62807 D68 1.59770 0.00003 0.00000 -0.00209 -0.00209 1.59560 D69 2.15227 0.00001 0.00000 -0.00450 -0.00450 2.14777 D70 -2.10013 0.00001 0.00000 -0.00462 -0.00462 -2.10475 D71 -0.00874 0.00000 0.00000 -0.00426 -0.00426 -0.01300 D72 -0.01003 -0.00001 0.00000 -0.00435 -0.00435 -0.01439 D73 2.02075 -0.00001 0.00000 -0.00447 -0.00447 2.01628 D74 -2.17105 -0.00002 0.00000 -0.00412 -0.00412 -2.17516 D75 -2.04110 0.00001 0.00000 -0.00419 -0.00419 -2.04529 D76 -0.01031 0.00002 0.00000 -0.00431 -0.00431 -0.01462 D77 2.08108 0.00000 0.00000 -0.00396 -0.00396 2.07712 D78 1.20008 0.00003 0.00000 0.00305 0.00305 1.20314 D79 2.97068 0.00002 0.00000 0.00335 0.00335 2.97403 D80 -0.55506 -0.00002 0.00000 0.00266 0.00266 -0.55240 D81 -0.95994 0.00003 0.00000 0.00347 0.00347 -0.95647 D82 0.81065 0.00001 0.00000 0.00377 0.00377 0.81442 D83 -2.71508 -0.00002 0.00000 0.00308 0.00308 -2.71200 D84 -2.97604 0.00003 0.00000 0.00350 0.00350 -2.97254 D85 -1.20545 0.00001 0.00000 0.00379 0.00379 -1.20165 D86 1.55200 -0.00002 0.00000 0.00310 0.00310 1.55511 D87 -1.15159 0.00002 0.00000 0.00081 0.00081 -1.15078 D88 1.81993 0.00001 0.00000 0.00078 0.00078 1.82071 D89 0.58586 0.00004 0.00000 0.00056 0.00056 0.58642 D90 -2.72580 0.00002 0.00000 0.00053 0.00053 -2.72527 D91 -2.95420 0.00000 0.00000 -0.00017 -0.00017 -2.95437 D92 0.01732 -0.00001 0.00000 -0.00019 -0.00019 0.01712 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008862 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-1.090403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.347444 1.022152 -2.935218 2 6 0 -2.647909 1.648300 -1.709430 3 8 0 -3.155369 2.756140 -1.779851 4 6 0 -2.257249 0.742869 -0.593285 5 1 0 -2.757953 0.809763 0.375933 6 6 0 -1.728565 -0.424996 -1.176728 7 1 0 -1.739565 -1.426096 -0.738461 8 6 0 -1.795605 -0.243281 -2.653089 9 8 0 -1.496721 -0.928396 -3.618030 10 6 0 0.638807 0.839402 -1.533515 11 1 0 1.070476 0.877740 -2.545240 12 6 0 0.417351 -0.381095 -0.899638 13 1 0 0.657633 -1.323355 -1.418806 14 6 0 0.355254 -0.443679 0.588045 15 1 0 -0.228382 -1.345835 0.912314 16 1 0 1.406564 -0.592450 0.963452 17 6 0 -0.228121 0.810011 1.226245 18 1 0 -1.114579 0.540051 1.859699 19 1 0 0.535563 1.258510 1.921728 20 6 0 -0.606223 1.860637 0.238833 21 1 0 -1.180681 2.715149 0.632663 22 6 0 0.113473 1.993433 -0.946539 23 1 0 0.129545 2.950230 -1.490311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408864 0.000000 3 O 2.234800 1.220567 0.000000 4 C 2.360250 1.489362 2.503561 0.000000 5 H 3.343254 2.250331 2.931506 1.092961 0.000000 6 C 2.359986 2.329704 3.538242 1.408482 2.234956 7 H 3.345023 3.349594 4.536529 2.234610 2.697787 8 C 1.409058 2.279253 3.407056 2.329892 3.348132 9 O 2.234860 3.406956 4.439124 3.538447 4.534715 10 C 3.303916 3.389360 4.257973 3.046389 3.896774 11 H 3.443126 3.888281 4.687427 3.860320 4.816092 12 C 3.709013 3.764310 4.835426 2.917299 3.623228 13 H 4.102608 4.454414 5.595678 3.667056 4.408799 14 C 4.676175 4.321313 5.307565 3.103000 3.362761 15 H 4.990119 4.657521 5.713248 3.278081 3.366458 16 H 5.647932 5.348271 6.288879 4.198813 4.433348 17 C 4.674859 3.895675 4.625236 2.726272 2.668910 18 H 4.974295 4.039555 4.724638 2.713663 2.230468 19 H 5.653098 4.844764 5.437606 3.793544 3.665802 20 C 3.716114 2.830070 3.372708 2.160489 2.398556 21 H 4.117930 2.962486 3.117899 2.559655 2.486803 22 C 3.309734 2.885541 3.458534 2.703520 3.375662 23 H 3.455534 3.075270 3.303357 3.372519 4.049952 6 7 8 9 10 6 C 0.000000 7 H 1.092886 0.000000 8 C 1.489011 2.251220 0.000000 9 O 2.503421 2.932337 1.220584 0.000000 10 C 2.707480 3.379533 2.889984 3.468543 0.000000 11 H 3.377067 4.058133 3.079406 3.317153 1.100634 12 C 2.164178 2.402144 2.826793 3.369402 1.393002 13 H 2.561170 2.493990 2.950998 3.103839 2.165878 14 C 2.730765 2.667026 3.895035 4.621237 2.495539 15 H 2.731775 2.239459 4.047705 4.723025 3.392544 16 H 3.799664 3.672819 4.843054 5.434326 2.979009 17 C 3.090446 3.338369 4.314587 5.300793 2.892871 18 H 3.244717 3.317646 4.630622 5.684003 3.831172 19 H 4.190573 4.411340 5.349642 6.292985 3.482100 20 C 2.913346 3.611396 3.768861 4.842219 2.394627 21 H 3.665322 4.397981 4.463923 5.607467 3.394303 22 C 3.048753 3.894897 3.399968 4.273952 1.397249 23 H 3.865626 4.817789 3.905992 4.713350 2.171822 11 12 13 14 15 11 H 0.000000 12 C 2.172382 0.000000 13 H 2.506813 1.102327 0.000000 14 C 3.474934 1.490293 2.211948 0.000000 15 H 4.311148 2.151944 2.493923 1.122349 0.000000 16 H 3.819075 2.119980 2.601975 1.126196 1.800903 17 C 3.989366 2.520861 3.511709 1.522945 2.178583 18 H 4.928691 3.287744 4.166727 2.178356 2.288984 19 H 4.514967 3.265330 4.223754 2.169947 2.895710 20 C 3.395360 2.714623 3.805640 2.521162 3.298151 21 H 4.306141 3.806360 4.888500 3.512731 4.180511 22 C 2.171744 2.394352 3.394146 2.890142 3.837045 23 H 2.508674 3.395505 4.306683 3.986117 4.935271 16 17 18 19 20 16 H 0.000000 17 C 2.169827 0.000000 18 H 2.905508 1.122475 0.000000 19 H 2.258979 1.126082 1.800832 0.000000 20 C 3.254845 1.490556 2.151646 2.120936 0.000000 21 H 4.212299 2.211167 2.498207 2.594028 1.102405 22 C 3.465103 2.497631 3.390488 2.990858 1.393092 23 H 4.494699 3.476800 4.310381 3.829985 2.172213 21 22 23 21 H 0.000000 22 C 2.165546 0.000000 23 H 2.505789 1.100640 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 8 0 -2.152511 0.001613 0.219349 2 6 0 -1.465980 -1.138524 -0.242886 3 8 0 -1.948301 -2.218113 0.059832 4 6 0 -0.277595 -0.704197 -1.028570 5 1 0 0.138139 -1.348986 -1.807014 6 6 0 -0.276087 0.704284 -1.027575 7 1 0 0.146984 1.348781 -1.802194 8 6 0 -1.465064 1.140729 -0.244629 9 8 0 -1.947534 2.221009 0.055443 10 6 0 0.839982 0.689354 1.439126 11 1 0 0.337765 1.238654 2.249956 12 6 0 1.299315 1.355959 0.305501 13 1 0 1.144775 2.442735 0.204710 14 6 0 2.403351 0.767682 -0.504442 15 1 0 2.364902 1.163106 -1.554122 16 1 0 3.374578 1.128796 -0.063274 17 6 0 2.400723 -0.755160 -0.522038 18 1 0 2.345774 -1.125649 -1.580182 19 1 0 3.376776 -1.129820 -0.103695 20 6 0 1.305020 -1.358605 0.288545 21 1 0 1.159048 -2.445670 0.177733 22 6 0 0.844623 -0.707863 1.431031 23 1 0 0.348302 -1.269963 2.236709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579385 0.8591289 0.6515101 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 468.7036945534 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 -0.000245 0.000745 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) = -0.515003270445E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 8 -0.000029213 -0.000019866 -0.000034364 2 6 -0.000133023 -0.000014254 -0.000027498 3 8 -0.000007295 0.000017904 -0.000004751 4 6 -0.000043990 -0.000034542 -0.000049699 5 1 0.000034736 -0.000012013 0.000028145 6 6 0.000046400 0.000000279 0.000077724 7 1 0.000032562 0.000018986 -0.000049189 8 6 0.000007880 0.000008075 0.000005370 9 8 0.000012730 -0.000000089 0.000005326 10 6 0.000010349 0.000000981 -0.000070015 11 1 0.000022245 0.000001900 0.000006819 12 6 -0.000060401 0.000043474 -0.000088191 13 1 0.000042359 -0.000001423 0.000028734 14 6 -0.000015664 -0.000078792 0.000098922 15 1 -0.000070784 0.000011883 -0.000016965 16 1 -0.000005848 -0.000027542 0.000006161 17 6 0.000032342 0.000017242 0.000022865 18 1 0.000006908 0.000012095 0.000016227 19 1 0.000018391 -0.000002543 -0.000018884 20 6 0.000026386 0.000032984 0.000044700 21 1 -0.000002701 0.000006213 -0.000007387 22 6 0.000070528 0.000014736 0.000029686 23 1 0.000005103 0.000004311 -0.000003737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133023 RMS 0.000037810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135550 RMS 0.000024794 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 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05492 0.00324 0.00598 0.01102 0.01192 Eigenvalues --- 0.01350 0.01443 0.01623 0.02050 0.02150 Eigenvalues --- 0.02267 0.02554 0.02681 0.03115 0.03546 Eigenvalues --- 0.03765 0.03853 0.03958 0.04034 0.04258 Eigenvalues --- 0.04968 0.05192 0.05469 0.05708 0.06177 Eigenvalues --- 0.07057 0.07707 0.08494 0.10457 0.10862 Eigenvalues --- 0.11156 0.11208 0.11328 0.13305 0.14130 Eigenvalues --- 0.15030 0.15469 0.17215 0.22492 0.27099 Eigenvalues --- 0.28806 0.30015 0.31699 0.32101 0.32226 Eigenvalues --- 0.33228 0.34385 0.34573 0.34837 0.35723 Eigenvalues --- 0.36074 0.36633 0.38426 0.38723 0.40128 Eigenvalues --- 0.41249 0.43926 0.50773 0.54969 0.57470 Eigenvalues --- 0.68920 1.17641 1.187411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D15 D89 D80 1 0.53472 0.40693 0.17313 -0.16942 0.16684 D11 D52 D30 D90 D8 1 -0.14995 0.14938 -0.14917 -0.14801 -0.14163 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00019 0.01056 0.00001 -0.05492 2 R2 -0.00038 0.00962 0.00001 0.00324 3 R3 0.00083 -0.00035 -0.00003 0.00598 4 R4 0.00481 -0.02137 -0.00002 0.01102 5 R5 0.01115 -0.01861 0.00002 0.01192 6 R6 0.05935 -0.13554 0.00001 0.01350 7 R7 -0.21542 0.53472 0.00001 0.01443 8 R8 0.00825 -0.00799 0.00002 0.01623 9 R9 0.00388 0.00745 0.00001 0.02050 10 R10 -0.23650 0.40693 0.00001 0.02150 11 R11 0.31691 0.07442 0.00000 0.02267 12 R12 0.00083 -0.00213 0.00000 0.02554 13 R13 -0.00229 0.00122 0.00000 0.02681 14 R14 0.05419 -0.09968 -0.00001 0.03115 15 R15 -0.03378 0.10042 0.00001 0.03546 16 R16 0.00644 0.00030 -0.00001 0.03765 17 R17 0.01577 -0.01571 0.00002 0.03853 18 R18 -0.00301 -0.00346 -0.00001 0.03958 19 R19 -0.00178 0.00255 0.00000 0.04034 20 R20 0.00541 0.01296 0.00002 0.04258 21 R21 -0.00143 -0.00088 -0.00001 0.04968 22 R22 -0.00247 0.00443 -0.00001 0.05192 23 R23 0.02208 -0.03292 0.00001 0.05469 24 R24 0.00643 -0.00686 0.00001 0.05708 25 R25 0.05508 -0.13261 -0.00005 0.06177 26 R26 -0.00231 0.00365 -0.00003 0.07057 27 A1 0.00856 -0.01196 0.00000 0.07707 28 A2 -0.00181 0.00648 0.00000 0.08494 29 A3 0.00544 -0.01914 -0.00003 0.10457 30 A4 -0.00366 0.01265 0.00003 0.10862 31 A5 -0.02748 0.01789 0.00000 0.11156 32 A6 -0.01056 0.03540 0.00001 0.11208 33 A7 0.07614 -0.07229 0.00003 0.11328 34 A8 -0.05343 0.03225 0.00003 0.13305 35 A9 0.09759 -0.07577 0.00001 0.14130 36 A10 0.00654 -0.02385 0.00010 0.15030 37 A11 -0.05672 0.02987 -0.00001 0.15469 38 A12 -0.00751 0.01557 -0.00005 0.17215 39 A13 -0.00621 0.01479 -0.00008 0.22492 40 A14 -0.02602 0.02054 0.00008 0.27099 41 A15 0.11492 -0.06907 0.00001 0.28806 42 A16 0.06870 -0.07924 -0.00005 0.30015 43 A17 -0.07677 0.04317 0.00001 0.31699 44 A18 0.00414 -0.01941 0.00000 0.32101 45 A19 -0.00111 0.00664 -0.00003 0.32226 46 A20 -0.00307 0.01275 0.00005 0.33228 47 A21 -0.00582 0.02016 0.00000 0.34385 48 A22 0.02779 -0.03724 -0.00003 0.34573 49 A23 -0.02056 0.02052 -0.00003 0.34837 50 A24 0.09228 -0.08271 0.00000 0.35723 51 A25 -0.00449 -0.00927 -0.00003 0.36074 52 A26 0.07949 -0.03985 -0.00002 0.36633 53 A27 -0.01233 0.02146 0.00005 0.38426 54 A28 -0.05425 0.02371 0.00002 0.38723 55 A29 0.00119 0.00639 0.00006 0.40128 56 A30 -0.00129 -0.01032 0.00007 0.41249 57 A31 0.00415 -0.01372 -0.00005 0.43926 58 A32 -0.02024 0.02502 -0.00002 0.50773 59 A33 0.00090 0.00189 0.00004 0.54969 60 A34 0.01402 0.02117 -0.00010 0.57470 61 A35 0.00354 -0.02669 0.00017 0.68920 62 A36 -0.06486 0.03966 -0.00002 1.17641 63 A37 0.00772 0.00887 0.00003 1.18741 64 A38 0.00179 -0.01789 0.000001000.00000 65 A39 -0.01742 0.02139 0.000001000.00000 66 A40 0.00312 0.00238 0.000001000.00000 67 A41 -0.00024 0.00661 0.000001000.00000 68 A42 0.00629 -0.02363 0.000001000.00000 69 A43 0.04601 -0.05421 0.000001000.00000 70 A44 0.02268 -0.01603 0.000001000.00000 71 A45 0.08738 -0.10334 0.000001000.00000 72 A46 0.00018 0.00550 0.000001000.00000 73 A47 -0.04446 0.04185 0.000001000.00000 74 A48 -0.01677 0.02058 0.000001000.00000 75 A49 -0.01978 0.03255 0.000001000.00000 76 A50 0.02716 -0.04537 0.000001000.00000 77 A51 -0.00604 0.01672 0.000001000.00000 78 D1 -0.00216 -0.04406 0.000001000.00000 79 D2 -0.00559 -0.04499 0.000001000.00000 80 D3 0.00630 0.04018 0.000001000.00000 81 D4 0.00159 0.03852 0.000001000.00000 82 D5 0.19224 -0.14037 0.000001000.00000 83 D6 0.00272 0.03272 0.000001000.00000 84 D7 0.03707 -0.01117 0.000001000.00000 85 D8 0.18793 -0.14163 0.000001000.00000 86 D9 -0.00159 0.03145 0.000001000.00000 87 D10 0.03276 -0.01244 0.000001000.00000 88 D11 0.19334 -0.14995 0.000001000.00000 89 D12 0.00118 -0.00786 0.000001000.00000 90 D13 0.07290 -0.08452 0.000001000.00000 91 D14 -0.00020 0.03104 0.000001000.00000 92 D15 -0.19236 0.17313 0.000001000.00000 93 D16 -0.12064 0.09646 0.000001000.00000 94 D17 0.10922 -0.07350 0.000001000.00000 95 D18 -0.08294 0.06859 0.000001000.00000 96 D19 -0.01122 -0.00808 0.000001000.00000 97 D20 -0.01090 0.00699 0.000001000.00000 98 D21 -0.02428 0.01510 0.000001000.00000 99 D22 -0.03289 0.02207 0.000001000.00000 100 D23 -0.00768 0.00903 0.000001000.00000 101 D24 -0.02106 0.01714 0.000001000.00000 102 D25 -0.02967 0.02411 0.000001000.00000 103 D26 0.01083 0.00858 0.000001000.00000 104 D27 -0.00254 0.01669 0.000001000.00000 105 D28 -0.01116 0.02367 0.000001000.00000 106 D29 -0.15060 0.00968 0.000001000.00000 107 D30 0.06231 -0.14917 0.000001000.00000 108 D31 -0.00470 -0.01948 0.000001000.00000 109 D32 0.00123 -0.01728 0.000001000.00000 110 D33 -0.19481 0.11638 0.000001000.00000 111 D34 -0.18888 0.11858 0.000001000.00000 112 D35 -0.02303 -0.00879 0.000001000.00000 113 D36 -0.01709 -0.00659 0.000001000.00000 114 D37 0.02540 -0.00442 0.000001000.00000 115 D38 0.01729 -0.00494 0.000001000.00000 116 D39 0.00075 -0.00185 0.000001000.00000 117 D40 0.04345 -0.01315 0.000001000.00000 118 D41 0.03535 -0.01366 0.000001000.00000 119 D42 0.01881 -0.01057 0.000001000.00000 120 D43 0.04331 -0.01517 0.000001000.00000 121 D44 0.03520 -0.01568 0.000001000.00000 122 D45 0.01866 -0.01259 0.000001000.00000 123 D46 0.15930 -0.01993 0.000001000.00000 124 D47 -0.04554 0.03882 0.000001000.00000 125 D48 0.00327 -0.01798 0.000001000.00000 126 D49 -0.18257 0.13021 0.000001000.00000 127 D50 -0.03346 0.05799 0.000001000.00000 128 D51 0.01535 0.00119 0.000001000.00000 129 D52 -0.17049 0.14938 0.000001000.00000 130 D53 -0.01032 0.03645 0.000001000.00000 131 D54 -0.01856 0.00889 0.000001000.00000 132 D55 -0.01898 0.01160 0.000001000.00000 133 D56 -0.02722 -0.01596 0.000001000.00000 134 D57 0.06467 0.01445 0.000001000.00000 135 D58 0.06737 0.00368 0.000001000.00000 136 D59 0.06207 -0.02376 0.000001000.00000 137 D60 0.20967 -0.10154 0.000001000.00000 138 D61 0.21237 -0.11231 0.000001000.00000 139 D62 0.20707 -0.13975 0.000001000.00000 140 D63 0.02805 0.04454 0.000001000.00000 141 D64 0.03075 0.03377 0.000001000.00000 142 D65 0.02545 0.00633 0.000001000.00000 143 D66 -0.02566 -0.06631 0.000001000.00000 144 D67 -0.03040 -0.04592 0.000001000.00000 145 D68 -0.04250 -0.02647 0.000001000.00000 146 D69 -0.07114 0.01334 0.000001000.00000 147 D70 -0.06199 0.01092 0.000001000.00000 148 D71 -0.06405 -0.01773 0.000001000.00000 149 D72 -0.06545 -0.00768 0.000001000.00000 150 D73 -0.05629 -0.01009 0.000001000.00000 151 D74 -0.05836 -0.03875 0.000001000.00000 152 D75 -0.07650 -0.00654 0.000001000.00000 153 D76 -0.06734 -0.00896 0.000001000.00000 154 D77 -0.06941 -0.03761 0.000001000.00000 155 D78 0.00825 0.02129 0.000001000.00000 156 D79 0.05783 -0.02398 0.000001000.00000 157 D80 -0.11316 0.16684 0.000001000.00000 158 D81 0.01103 -0.01107 0.000001000.00000 159 D82 0.06061 -0.05634 0.000001000.00000 160 D83 -0.11038 0.13448 0.000001000.00000 161 D84 0.00396 -0.00424 0.000001000.00000 162 D85 0.05354 -0.04951 0.000001000.00000 163 D86 -0.11744 0.14131 0.000001000.00000 164 D87 0.06726 -0.05228 0.000001000.00000 165 D88 0.07889 -0.03087 0.000001000.00000 166 D89 0.16456 -0.16942 0.000001000.00000 167 D90 0.17618 -0.14801 0.000001000.00000 168 D91 -0.00942 0.02547 0.000001000.00000 169 D92 0.00220 0.04687 0.000001000.00000 RFO step: Lambda0=8.815656954D-10 Lambda=-6.24785817D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057578 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66237 0.00002 0.00000 0.00003 0.00003 2.66240 R2 2.66273 0.00000 0.00000 0.00002 0.00002 2.66275 R3 2.30654 0.00002 0.00000 0.00000 0.00000 2.30653 R4 2.81449 0.00007 0.00000 -0.00002 -0.00002 2.81446 R5 2.06540 0.00001 0.00000 0.00001 0.00001 2.06540 R6 2.66165 0.00001 0.00000 -0.00003 -0.00003 2.66162 R7 4.08273 0.00014 0.00000 0.00070 0.00070 4.08343 R8 2.06526 -0.00004 0.00000 -0.00015 -0.00015 2.06511 R9 2.81382 0.00000 0.00000 0.00005 0.00005 2.81387 R10 4.08970 0.00002 0.00000 -0.00105 -0.00105 4.08865 R11 4.23196 -0.00005 0.00000 -0.00274 -0.00274 4.22922 R12 2.30657 0.00000 0.00000 -0.00001 -0.00001 2.30656 R13 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R14 2.63239 0.00003 0.00000 0.00018 0.00018 2.63257 R15 2.64042 0.00002 0.00000 0.00000 0.00000 2.64042 R16 2.08310 0.00000 0.00000 0.00000 0.00000 2.08309 R17 2.81624 0.00009 0.00000 0.00037 0.00037 2.81661 R18 2.12093 0.00000 0.00000 0.00008 0.00008 2.12101 R19 2.12820 0.00000 0.00000 -0.00003 -0.00003 2.12818 R20 2.87795 0.00000 0.00000 0.00002 0.00002 2.87796 R21 2.12117 0.00000 0.00000 -0.00001 -0.00001 2.12117 R22 2.12799 0.00000 0.00000 0.00001 0.00001 2.12800 R23 2.81674 0.00003 0.00000 0.00006 0.00006 2.81680 R24 2.08324 0.00000 0.00000 -0.00002 -0.00002 2.08323 R25 2.63256 0.00004 0.00000 -0.00001 -0.00001 2.63255 R26 2.07991 0.00001 0.00000 -0.00001 -0.00001 2.07990 A1 1.88436 -0.00001 0.00000 0.00000 0.00000 1.88436 A2 2.02846 0.00000 0.00000 -0.00001 -0.00001 2.02846 A3 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A4 2.35192 0.00001 0.00000 0.00000 0.00000 2.35192 A5 2.10272 -0.00001 0.00000 0.00006 0.00006 2.10278 A6 1.86722 -0.00001 0.00000 0.00001 0.00001 1.86723 A7 1.74626 0.00008 0.00000 0.00081 0.00081 1.74707 A8 2.20191 0.00000 0.00000 0.00000 0.00000 2.20191 A9 1.54767 -0.00001 0.00000 -0.00050 -0.00050 1.54717 A10 1.87725 -0.00003 0.00000 -0.00037 -0.00037 1.87689 A11 2.20140 0.00002 0.00000 -0.00023 -0.00023 2.20117 A12 1.86777 0.00000 0.00000 0.00001 0.00001 1.86778 A13 1.87794 0.00002 0.00000 0.00036 0.00036 1.87830 A14 2.10476 -0.00003 0.00000 -0.00002 -0.00002 2.10474 A15 1.54801 -0.00002 0.00000 0.00046 0.00046 1.54847 A16 1.74073 0.00002 0.00000 -0.00040 -0.00040 1.74033 A17 1.82966 0.00004 0.00000 0.00036 0.00036 1.83002 A18 1.90261 0.00003 0.00000 -0.00002 -0.00002 1.90258 A19 2.02829 0.00000 0.00000 0.00002 0.00002 2.02831 A20 2.35226 -0.00002 0.00000 0.00000 0.00000 2.35226 A21 2.10733 0.00001 0.00000 -0.00005 -0.00005 2.10727 A22 2.10000 0.00001 0.00000 0.00009 0.00009 2.10009 A23 2.06317 -0.00002 0.00000 -0.00003 -0.00003 2.06313 A24 1.68821 0.00004 0.00000 0.00025 0.00025 1.68846 A25 1.70974 0.00000 0.00000 0.00018 0.00018 1.70992 A26 1.65654 -0.00003 0.00000 -0.00032 -0.00032 1.65622 A27 2.09436 0.00000 0.00000 -0.00012 -0.00012 2.09424 A28 2.09170 0.00002 0.00000 0.00029 0.00029 2.09199 A29 2.03011 -0.00003 0.00000 -0.00021 -0.00021 2.02990 A30 1.92180 0.00001 0.00000 -0.00012 -0.00012 1.92168 A31 1.87487 0.00001 0.00000 0.00008 0.00008 1.87495 A32 1.98200 -0.00003 0.00000 -0.00032 -0.00033 1.98168 A33 1.85766 -0.00001 0.00000 -0.00005 -0.00005 1.85761 A34 1.91923 0.00002 0.00000 0.00043 0.00043 1.91966 A35 1.90354 0.00000 0.00000 -0.00001 -0.00001 1.90354 A36 1.73832 0.00000 0.00000 0.00044 0.00044 1.73875 A37 1.91880 0.00000 0.00000 0.00010 0.00010 1.91890 A38 1.90382 -0.00001 0.00000 -0.00018 -0.00018 1.90364 A39 1.98210 0.00001 0.00000 0.00021 0.00021 1.98231 A40 1.85754 0.00000 0.00000 0.00007 0.00007 1.85760 A41 1.92094 -0.00001 0.00000 -0.00015 -0.00015 1.92080 A42 1.87594 0.00000 0.00000 -0.00006 -0.00006 1.87588 A43 1.65522 -0.00002 0.00000 0.00011 0.00011 1.65533 A44 1.71167 0.00000 0.00000 -0.00004 -0.00004 1.71163 A45 1.68745 0.00003 0.00000 -0.00032 -0.00032 1.68713 A46 2.02850 0.00000 0.00000 -0.00008 -0.00008 2.02842 A47 2.09418 0.00000 0.00000 0.00010 0.00011 2.09428 A48 2.09358 0.00000 0.00000 0.00007 0.00007 2.09365 A49 2.06344 0.00001 0.00000 -0.00006 -0.00006 2.06339 A50 2.10012 -0.00001 0.00000 0.00004 0.00004 2.10016 A51 2.10691 0.00000 0.00000 0.00002 0.00002 2.10693 D1 -3.12421 -0.00001 0.00000 0.00011 0.00011 -3.12410 D2 0.00921 0.00000 0.00000 -0.00001 -0.00001 0.00919 D3 -0.01080 0.00001 0.00000 0.00017 0.00017 -0.01063 D4 3.12294 -0.00001 0.00000 0.00025 0.00025 3.12319 D5 -2.68456 0.00000 0.00000 -0.00031 -0.00031 -2.68487 D6 -0.00399 -0.00002 0.00000 -0.00015 -0.00015 -0.00415 D7 1.95067 -0.00003 0.00000 -0.00022 -0.00022 1.95044 D8 0.44670 0.00002 0.00000 -0.00047 -0.00047 0.44623 D9 3.12727 -0.00001 0.00000 -0.00031 -0.00031 3.12696 D10 -1.20125 -0.00002 0.00000 -0.00038 -0.00038 -1.20164 D11 -2.65428 0.00006 0.00000 0.00074 0.00074 -2.65354 D12 -0.00255 0.00003 0.00000 0.00025 0.00025 -0.00231 D13 1.85475 0.00006 0.00000 -0.00005 -0.00005 1.85470 D14 -0.00751 0.00003 0.00000 0.00093 0.00093 -0.00658 D15 2.64422 0.00000 0.00000 0.00044 0.00044 2.64466 D16 -1.78166 0.00003 0.00000 0.00014 0.00014 -1.78153 D17 1.76588 -0.00001 0.00000 -0.00003 -0.00003 1.76585 D18 -1.86558 -0.00004 0.00000 -0.00052 -0.00052 -1.86610 D19 -0.00827 -0.00001 0.00000 -0.00082 -0.00082 -0.00910 D20 -3.04712 -0.00002 0.00000 0.00053 0.00053 -3.04659 D21 1.18738 -0.00001 0.00000 0.00060 0.00060 1.18798 D22 -0.93538 -0.00002 0.00000 0.00061 0.00061 -0.93477 D23 1.12876 -0.00002 0.00000 0.00050 0.00050 1.12926 D24 -0.91992 -0.00001 0.00000 0.00056 0.00056 -0.91936 D25 -3.04269 -0.00002 0.00000 0.00058 0.00058 -3.04211 D26 -1.10028 -0.00001 0.00000 0.00077 0.00077 -1.09951 D27 3.13423 0.00000 0.00000 0.00083 0.00083 3.13506 D28 1.01147 -0.00001 0.00000 0.00084 0.00084 1.01231 D29 -1.26814 0.00002 0.00000 -0.00107 -0.00107 -1.26921 D30 2.42342 0.00005 0.00000 -0.00051 -0.00051 2.42291 D31 0.00831 -0.00003 0.00000 -0.00027 -0.00027 0.00804 D32 -3.12336 0.00001 0.00000 -0.00037 -0.00037 -3.12373 D33 2.69267 -0.00004 0.00000 -0.00080 -0.00080 2.69187 D34 -0.43900 -0.00001 0.00000 -0.00090 -0.00091 -0.43991 D35 -1.94505 -0.00006 0.00000 -0.00050 -0.00050 -1.94555 D36 1.20646 -0.00003 0.00000 -0.00061 -0.00061 1.20585 D37 -0.99716 0.00000 0.00000 0.00071 0.00071 -0.99644 D38 -3.12047 -0.00001 0.00000 0.00074 0.00074 -3.11973 D39 1.11244 0.00002 0.00000 0.00099 0.00099 1.11342 D40 3.05726 -0.00001 0.00000 0.00071 0.00071 3.05796 D41 0.93395 -0.00002 0.00000 0.00073 0.00073 0.93467 D42 -1.11633 0.00001 0.00000 0.00098 0.00098 -1.11536 D43 0.94824 0.00002 0.00000 0.00067 0.00067 0.94891 D44 -1.17507 0.00001 0.00000 0.00069 0.00069 -1.17438 D45 3.05783 0.00004 0.00000 0.00094 0.00094 3.05878 D46 -0.33526 -0.00004 0.00000 0.00088 0.00088 -0.33438 D47 -1.82182 -0.00002 0.00000 -0.00014 -0.00014 -1.82196 D48 -0.01985 0.00001 0.00000 0.00019 0.00019 -0.01965 D49 2.72268 -0.00002 0.00000 0.00003 0.00003 2.72270 D50 1.14981 -0.00001 0.00000 -0.00013 -0.00013 1.14968 D51 2.95178 0.00002 0.00000 0.00020 0.00020 2.95198 D52 -0.58888 -0.00001 0.00000 0.00004 0.00004 -0.58885 D53 2.96949 0.00001 0.00000 0.00026 0.00026 2.96975 D54 -0.00269 0.00001 0.00000 0.00023 0.00023 -0.00246 D55 -0.00288 0.00000 0.00000 0.00026 0.00026 -0.00261 D56 -2.97505 0.00000 0.00000 0.00023 0.00023 -2.97482 D57 0.97582 -0.00002 0.00000 -0.00042 -0.00042 0.97539 D58 2.99188 -0.00003 0.00000 -0.00050 -0.00050 2.99138 D59 -1.18495 -0.00004 0.00000 -0.00065 -0.00065 -1.18560 D60 2.73256 0.00002 0.00000 -0.00027 -0.00027 2.73229 D61 -1.53456 0.00001 0.00000 -0.00035 -0.00035 -1.53491 D62 0.57179 0.00000 0.00000 -0.00050 -0.00050 0.57129 D63 -0.79389 -0.00001 0.00000 -0.00042 -0.00042 -0.79430 D64 1.22218 -0.00001 0.00000 -0.00050 -0.00050 1.22169 D65 -2.95465 -0.00002 0.00000 -0.00065 -0.00065 -2.95530 D66 -0.60118 0.00002 0.00000 -0.00016 -0.00016 -0.60133 D67 -2.62807 0.00001 0.00000 -0.00016 -0.00016 -2.62824 D68 1.59560 0.00001 0.00000 -0.00035 -0.00035 1.59525 D69 2.14777 0.00001 0.00000 0.00058 0.00058 2.14835 D70 -2.10475 0.00001 0.00000 0.00062 0.00062 -2.10413 D71 -0.01300 0.00002 0.00000 0.00055 0.00055 -0.01246 D72 -0.01439 0.00001 0.00000 0.00065 0.00065 -0.01374 D73 2.01628 0.00001 0.00000 0.00069 0.00069 2.01697 D74 -2.17516 0.00001 0.00000 0.00061 0.00061 -2.17455 D75 -2.04529 0.00001 0.00000 0.00047 0.00047 -2.04482 D76 -0.01462 0.00000 0.00000 0.00051 0.00051 -0.01411 D77 2.07712 0.00001 0.00000 0.00044 0.00044 2.07756 D78 1.20314 0.00000 0.00000 -0.00052 -0.00052 1.20262 D79 2.97403 0.00000 0.00000 -0.00052 -0.00052 2.97351 D80 -0.55240 -0.00002 0.00000 -0.00023 -0.00023 -0.55263 D81 -0.95647 0.00000 0.00000 -0.00069 -0.00069 -0.95716 D82 0.81442 -0.00001 0.00000 -0.00069 -0.00069 0.81373 D83 -2.71200 -0.00002 0.00000 -0.00040 -0.00040 -2.71241 D84 -2.97254 0.00000 0.00000 -0.00066 -0.00066 -2.97321 D85 -1.20165 -0.00001 0.00000 -0.00066 -0.00066 -1.20231 D86 1.55511 -0.00002 0.00000 -0.00037 -0.00037 1.55473 D87 -1.15078 0.00002 0.00000 -0.00021 -0.00021 -1.15099 D88 1.82071 0.00002 0.00000 -0.00017 -0.00017 1.82054 D89 0.58642 0.00002 0.00000 -0.00025 -0.00025 0.58618 D90 -2.72527 0.00001 0.00000 -0.00021 -0.00021 -2.72548 D91 -2.95437 0.00000 0.00000 0.00002 0.00002 -2.95435 D92 0.01712 -0.00001 0.00000 0.00005 0.00005 0.01718 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002238 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-3.119495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.347503 1.021428 -2.935557 2 6 0 -2.648248 1.648054 -1.710062 3 8 0 -3.156234 2.755615 -1.781035 4 6 0 -2.257305 0.743302 -0.593482 5 1 0 -2.757835 0.810617 0.375801 6 6 0 -1.728365 -0.424728 -1.176329 7 1 0 -1.739790 -1.425558 -0.737648 8 6 0 -1.795193 -0.243671 -2.652806 9 8 0 -1.495757 -0.929039 -3.617392 10 6 0 0.638650 0.839895 -1.533576 11 1 0 1.070285 0.878341 -2.545306 12 6 0 0.417077 -0.380792 -0.899899 13 1 0 0.657450 -1.322895 -1.419304 14 6 0 0.354923 -0.444100 0.587945 15 1 0 -0.229079 -1.346279 0.911639 16 1 0 1.406120 -0.593510 0.963375 17 6 0 -0.227786 0.809815 1.226328 18 1 0 -1.114135 0.540294 1.860118 19 1 0 0.536445 1.257925 1.921470 20 6 0 -0.605907 1.860784 0.239244 21 1 0 -1.180332 2.715140 0.633438 22 6 0 0.113452 1.993834 -0.946298 23 1 0 0.129368 2.950731 -1.489895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408880 0.000000 3 O 2.234809 1.220565 0.000000 4 C 2.360255 1.489350 2.503549 0.000000 5 H 3.343337 2.250363 2.931498 1.092965 0.000000 6 C 2.359996 2.329696 3.538229 1.408469 2.234949 7 H 3.344825 3.349325 4.536208 2.234403 2.697529 8 C 1.409067 2.279274 3.407071 2.329909 3.348232 9 O 2.234881 3.406986 4.439152 3.538462 4.534847 10 C 3.303879 3.389390 4.258212 3.046254 3.896497 11 H 3.442970 3.888133 4.687401 3.860143 4.815803 12 C 3.708507 3.764146 4.835494 2.917156 3.623111 13 H 4.101782 4.454067 5.595470 3.667008 4.408906 14 C 4.676103 4.321687 5.308339 3.103132 3.362824 15 H 4.989455 4.657437 5.713516 3.278023 3.366590 16 H 5.647953 5.348811 6.289952 4.198994 4.433434 17 C 4.675389 3.896623 4.626682 2.726735 2.669185 18 H 4.975056 4.040647 4.726078 2.714444 2.231149 19 H 5.653653 4.845874 5.439439 3.794056 3.666260 20 C 3.717127 2.831290 3.374376 2.160859 2.398394 21 H 4.119305 2.964025 3.120178 2.559951 2.486383 22 C 3.310441 2.886154 3.459471 2.703479 3.375239 23 H 3.456448 3.075807 3.304241 3.372315 4.049302 6 7 8 9 10 6 C 0.000000 7 H 1.092809 0.000000 8 C 1.489037 2.251167 0.000000 9 O 2.503443 2.932407 1.220581 0.000000 10 C 2.707334 3.379757 2.889704 3.468013 0.000000 11 H 3.377059 4.058583 3.079193 3.316709 1.100629 12 C 2.163623 2.402069 2.825885 3.368127 1.393097 13 H 2.560830 2.494384 2.949866 3.102098 2.165889 14 C 2.730041 2.666135 3.894308 4.620069 2.495996 15 H 2.730700 2.238007 4.046445 4.721301 3.392843 16 H 3.798923 3.671856 4.842268 5.432945 2.979669 17 C 3.090080 3.337701 4.314427 5.300282 2.892868 18 H 3.244774 3.317289 4.630867 5.683986 3.831341 19 H 4.190113 4.410582 5.349329 6.292190 3.481743 20 C 2.913301 3.611101 3.769228 4.842374 2.394583 21 H 3.665293 4.397527 4.464529 5.607949 3.394287 22 C 3.048713 3.894905 3.400224 4.274048 1.397248 23 H 3.865646 4.817834 3.906469 4.713798 2.171844 11 12 13 14 15 11 H 0.000000 12 C 2.172432 0.000000 13 H 2.506741 1.102325 0.000000 14 C 3.475320 1.490486 2.211979 0.000000 15 H 4.311351 2.152057 2.493948 1.122391 0.000000 16 H 3.819683 2.120199 2.601859 1.126182 1.800892 17 C 3.989350 2.520761 3.511619 1.522953 2.178938 18 H 4.928867 3.287963 4.167085 2.178437 2.289562 19 H 4.514550 3.264929 4.223275 2.169823 2.896146 20 C 3.395369 2.714554 3.805610 2.521364 3.298388 21 H 4.306219 3.806262 4.888448 3.512816 4.180597 22 C 2.171792 2.394409 3.394166 2.890629 3.837397 23 H 2.508788 3.395574 4.306708 3.986624 4.935599 16 17 18 19 20 16 H 0.000000 17 C 2.169819 0.000000 18 H 2.905399 1.122473 0.000000 19 H 2.258781 1.126088 1.800881 0.000000 20 C 3.255177 1.490587 2.151563 2.120918 0.000000 21 H 4.212571 2.211137 2.497815 2.594190 1.102396 22 C 3.465862 2.497730 3.390535 2.990749 1.393087 23 H 4.495585 3.476917 4.310348 3.829976 2.172219 21 22 23 21 H 0.000000 22 C 2.165578 0.000000 23 H 2.505865 1.100637 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 8 0 -2.152705 0.002376 0.219149 2 6 0 -1.466720 -1.138166 -0.242948 3 8 0 -1.949847 -2.217472 0.059482 4 6 0 -0.277870 -0.704523 -1.028286 5 1 0 0.137916 -1.349611 -1.806460 6 6 0 -0.275619 0.703943 -1.027421 7 1 0 0.147503 1.347899 -1.802353 8 6 0 -1.464437 1.141107 -0.244585 9 8 0 -1.946169 2.221676 0.055618 10 6 0 0.839904 0.688655 1.439364 11 1 0 0.337712 1.237846 2.250276 12 6 0 1.299052 1.355487 0.305681 13 1 0 1.144456 2.442284 0.205222 14 6 0 2.403180 0.767686 -0.504837 15 1 0 2.364066 1.163293 -1.554468 16 1 0 3.374452 1.129178 -0.064110 17 6 0 2.400978 -0.755169 -0.522040 18 1 0 2.346261 -1.126056 -1.580054 19 1 0 3.377137 -1.129260 -0.103417 20 6 0 1.305453 -1.359005 0.288549 21 1 0 1.159710 -2.446061 0.177434 22 6 0 0.844763 -0.708560 1.431080 23 1 0 0.348443 -1.270882 2.236599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579235 0.8590650 0.6514758 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 468.6981749787 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000002 0.000124 Ang= -0.02 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) = -0.515007437446E-01 A.U. after 11 cycles NFock= 10 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 8 -0.000020489 -0.000026209 -0.000023534 2 6 -0.000115970 -0.000017807 -0.000018679 3 8 -0.000002174 0.000019218 -0.000006270 4 6 -0.000025573 0.000006240 0.000003378 5 1 0.000023399 -0.000014422 0.000016453 6 6 0.000047742 0.000016362 0.000009179 7 1 0.000039175 -0.000045835 -0.000033180 8 6 -0.000018321 0.000023383 0.000005636 9 8 0.000008965 -0.000000754 0.000003141 10 6 -0.000003983 -0.000049465 0.000012511 11 1 0.000021162 0.000002374 0.000008799 12 6 -0.000063862 0.000059286 0.000003835 13 1 0.000042653 -0.000004325 0.000021598 14 6 0.000001090 -0.000017168 -0.000067145 15 1 -0.000064424 0.000063713 -0.000010012 16 1 -0.000006304 -0.000026656 0.000000775 17 6 0.000023554 0.000013057 0.000024881 18 1 0.000010751 -0.000000768 0.000014853 19 1 0.000008975 0.000005905 -0.000012196 20 6 0.000002864 -0.000003724 0.000026773 21 1 0.000000995 0.000011250 -0.000008625 22 6 0.000080076 -0.000017921 0.000029535 23 1 0.000009700 0.000004265 -0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115970 RMS 0.000030414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098559 RMS 0.000020990 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 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05517 0.00250 0.00674 0.01079 0.01160 Eigenvalues --- 0.01343 0.01432 0.01597 0.02028 0.02132 Eigenvalues --- 0.02280 0.02550 0.02687 0.03110 0.03544 Eigenvalues --- 0.03765 0.03850 0.03964 0.04031 0.04255 Eigenvalues --- 0.04953 0.05192 0.05468 0.05705 0.05979 Eigenvalues --- 0.06997 0.07707 0.08495 0.10473 0.10899 Eigenvalues --- 0.11156 0.11208 0.11367 0.13296 0.14098 Eigenvalues --- 0.14826 0.15467 0.17107 0.22395 0.27171 Eigenvalues --- 0.28806 0.29968 0.31694 0.32101 0.32208 Eigenvalues --- 0.33207 0.34387 0.34558 0.34822 0.35724 Eigenvalues --- 0.36076 0.36632 0.38391 0.38718 0.40082 Eigenvalues --- 0.41094 0.43846 0.50749 0.54981 0.57203 Eigenvalues --- 0.68617 1.17634 1.187271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D15 D89 D80 1 0.53085 0.41124 0.17252 -0.16932 0.16673 D11 D90 D52 D30 D86 1 -0.15012 -0.14907 0.14847 -0.14395 0.14215 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00018 0.01009 -0.00001 -0.05517 2 R2 -0.00039 0.00969 -0.00002 0.00250 3 R3 0.00083 -0.00043 -0.00003 0.00674 4 R4 0.00481 -0.02061 -0.00001 0.01079 5 R5 0.01114 -0.01847 -0.00001 0.01160 6 R6 0.05934 -0.13596 0.00001 0.01343 7 R7 -0.21533 0.53085 0.00001 0.01432 8 R8 0.00825 -0.00826 0.00001 0.01597 9 R9 0.00388 0.00758 -0.00001 0.02028 10 R10 -0.23637 0.41124 0.00001 0.02132 11 R11 0.31714 0.09446 -0.00001 0.02280 12 R12 0.00083 -0.00217 0.00000 0.02550 13 R13 -0.00229 0.00117 0.00000 0.02687 14 R14 0.05419 -0.09945 -0.00001 0.03110 15 R15 -0.03376 0.10068 0.00000 0.03544 16 R16 0.00643 0.00010 0.00000 0.03765 17 R17 0.01574 -0.01507 0.00000 0.03850 18 R18 -0.00300 -0.00324 0.00000 0.03964 19 R19 -0.00178 0.00259 0.00000 0.04031 20 R20 0.00540 0.01291 0.00001 0.04255 21 R21 -0.00143 -0.00076 -0.00001 0.04953 22 R22 -0.00247 0.00421 0.00000 0.05192 23 R23 0.02207 -0.03252 0.00000 0.05468 24 R24 0.00643 -0.00672 0.00000 0.05705 25 R25 0.05507 -0.13227 -0.00004 0.05979 26 R26 -0.00231 0.00361 -0.00002 0.06997 27 A1 0.00855 -0.01201 0.00000 0.07707 28 A2 -0.00182 0.00681 0.00001 0.08495 29 A3 0.00545 -0.01904 -0.00001 0.10473 30 A4 -0.00366 0.01225 -0.00002 0.10899 31 A5 -0.02750 0.01789 -0.00001 0.11156 32 A6 -0.01055 0.03521 0.00000 0.11208 33 A7 0.07611 -0.07693 -0.00002 0.11367 34 A8 -0.05337 0.03208 0.00001 0.13296 35 A9 0.09758 -0.07335 0.00003 0.14098 36 A10 0.00654 -0.02150 0.00005 0.14826 37 A11 -0.05676 0.03284 0.00000 0.15467 38 A12 -0.00753 0.01568 -0.00006 0.17107 39 A13 -0.00621 0.01240 -0.00004 0.22395 40 A14 -0.02604 0.01810 -0.00004 0.27171 41 A15 0.11491 -0.06973 0.00000 0.28806 42 A16 0.06870 -0.07739 -0.00005 0.29968 43 A17 -0.07684 0.03833 0.00001 0.31694 44 A18 0.00415 -0.01935 0.00000 0.32101 45 A19 -0.00112 0.00656 -0.00002 0.32208 46 A20 -0.00307 0.01278 0.00002 0.33207 47 A21 -0.00582 0.02031 0.00002 0.34387 48 A22 0.02776 -0.03737 -0.00002 0.34558 49 A23 -0.02054 0.02030 -0.00002 0.34822 50 A24 0.09227 -0.08382 -0.00001 0.35724 51 A25 -0.00453 -0.01047 0.00001 0.36076 52 A26 0.07948 -0.03826 -0.00001 0.36632 53 A27 -0.01234 0.02194 0.00002 0.38391 54 A28 -0.05424 0.02351 0.00002 0.38718 55 A29 0.00119 0.00643 0.00004 0.40082 56 A30 -0.00130 -0.00906 0.00010 0.41094 57 A31 0.00414 -0.01462 -0.00009 0.43846 58 A32 -0.02020 0.02521 -0.00005 0.50749 59 A33 0.00091 0.00203 -0.00003 0.54981 60 A34 0.01400 0.01974 -0.00013 0.57203 61 A35 0.00353 -0.02593 0.00010 0.68617 62 A36 -0.06491 0.03731 -0.00002 1.17634 63 A37 0.00771 0.00867 0.00003 1.18727 64 A38 0.00179 -0.01742 0.000001000.00000 65 A39 -0.01742 0.02085 0.000001000.00000 66 A40 0.00311 0.00239 0.000001000.00000 67 A41 -0.00024 0.00594 0.000001000.00000 68 A42 0.00629 -0.02262 0.000001000.00000 69 A43 0.04598 -0.05486 0.000001000.00000 70 A44 0.02265 -0.01565 0.000001000.00000 71 A45 0.08740 -0.10209 0.000001000.00000 72 A46 0.00019 0.00547 0.000001000.00000 73 A47 -0.04444 0.04234 0.000001000.00000 74 A48 -0.01673 0.01969 0.000001000.00000 75 A49 -0.01978 0.03229 0.000001000.00000 76 A50 0.02716 -0.04525 0.000001000.00000 77 A51 -0.00604 0.01669 0.000001000.00000 78 D1 -0.00216 -0.04719 0.000001000.00000 79 D2 -0.00559 -0.04570 0.000001000.00000 80 D3 0.00629 0.04093 0.000001000.00000 81 D4 0.00157 0.03918 0.000001000.00000 82 D5 0.19221 -0.13929 0.000001000.00000 83 D6 0.00272 0.03311 0.000001000.00000 84 D7 0.03708 -0.01014 0.000001000.00000 85 D8 0.18792 -0.13751 0.000001000.00000 86 D9 -0.00157 0.03489 0.000001000.00000 87 D10 0.03278 -0.00836 0.000001000.00000 88 D11 0.19324 -0.15012 0.000001000.00000 89 D12 0.00116 -0.00778 0.000001000.00000 90 D13 0.07288 -0.08332 0.000001000.00000 91 D14 -0.00029 0.03019 0.000001000.00000 92 D15 -0.19236 0.17252 0.000001000.00000 93 D16 -0.12065 0.09699 0.000001000.00000 94 D17 0.10916 -0.06932 0.000001000.00000 95 D18 -0.08292 0.07301 0.000001000.00000 96 D19 -0.01120 -0.00252 0.000001000.00000 97 D20 -0.01093 0.00319 0.000001000.00000 98 D21 -0.02431 0.01140 0.000001000.00000 99 D22 -0.03292 0.01889 0.000001000.00000 100 D23 -0.00773 0.00518 0.000001000.00000 101 D24 -0.02111 0.01338 0.000001000.00000 102 D25 -0.02972 0.02087 0.000001000.00000 103 D26 0.01080 0.00340 0.000001000.00000 104 D27 -0.00258 0.01161 0.000001000.00000 105 D28 -0.01119 0.01910 0.000001000.00000 106 D29 -0.15055 0.01609 0.000001000.00000 107 D30 0.06227 -0.14395 0.000001000.00000 108 D31 -0.00468 -0.01999 0.000001000.00000 109 D32 0.00126 -0.01769 0.000001000.00000 110 D33 -0.19476 0.11790 0.000001000.00000 111 D34 -0.18882 0.12020 0.000001000.00000 112 D35 -0.02299 -0.00747 0.000001000.00000 113 D36 -0.01705 -0.00516 0.000001000.00000 114 D37 0.02537 -0.00949 0.000001000.00000 115 D38 0.01726 -0.00993 0.000001000.00000 116 D39 0.00073 -0.00700 0.000001000.00000 117 D40 0.04341 -0.02058 0.000001000.00000 118 D41 0.03529 -0.02103 0.000001000.00000 119 D42 0.01876 -0.01809 0.000001000.00000 120 D43 0.04329 -0.02013 0.000001000.00000 121 D44 0.03517 -0.02057 0.000001000.00000 122 D45 0.01864 -0.01764 0.000001000.00000 123 D46 0.15926 -0.02776 0.000001000.00000 124 D47 -0.04550 0.04035 0.000001000.00000 125 D48 0.00325 -0.01842 0.000001000.00000 126 D49 -0.18256 0.13063 0.000001000.00000 127 D50 -0.03345 0.05819 0.000001000.00000 128 D51 0.01530 -0.00058 0.000001000.00000 129 D52 -0.17051 0.14847 0.000001000.00000 130 D53 -0.01039 0.03580 0.000001000.00000 131 D54 -0.01860 0.00940 0.000001000.00000 132 D55 -0.01902 0.01224 0.000001000.00000 133 D56 -0.02723 -0.01416 0.000001000.00000 134 D57 0.06469 0.01500 0.000001000.00000 135 D58 0.06738 0.00456 0.000001000.00000 136 D59 0.06208 -0.02243 0.000001000.00000 137 D60 0.20972 -0.10141 0.000001000.00000 138 D61 0.21241 -0.11185 0.000001000.00000 139 D62 0.20712 -0.13884 0.000001000.00000 140 D63 0.02813 0.04559 0.000001000.00000 141 D64 0.03083 0.03515 0.000001000.00000 142 D65 0.02553 0.00816 0.000001000.00000 143 D66 -0.02571 -0.06298 0.000001000.00000 144 D67 -0.03043 -0.04225 0.000001000.00000 145 D68 -0.04252 -0.02302 0.000001000.00000 146 D69 -0.07120 0.01152 0.000001000.00000 147 D70 -0.06205 0.00926 0.000001000.00000 148 D71 -0.06412 -0.01814 0.000001000.00000 149 D72 -0.06551 -0.01020 0.000001000.00000 150 D73 -0.05636 -0.01245 0.000001000.00000 151 D74 -0.05842 -0.03985 0.000001000.00000 152 D75 -0.07656 -0.00885 0.000001000.00000 153 D76 -0.06741 -0.01110 0.000001000.00000 154 D77 -0.06947 -0.03851 0.000001000.00000 155 D78 0.00831 0.02234 0.000001000.00000 156 D79 0.05783 -0.02284 0.000001000.00000 157 D80 -0.11312 0.16673 0.000001000.00000 158 D81 0.01109 -0.00885 0.000001000.00000 159 D82 0.06061 -0.05403 0.000001000.00000 160 D83 -0.11034 0.13554 0.000001000.00000 161 D84 0.00403 -0.00224 0.000001000.00000 162 D85 0.05356 -0.04742 0.000001000.00000 163 D86 -0.11740 0.14215 0.000001000.00000 164 D87 0.06726 -0.05226 0.000001000.00000 165 D88 0.07886 -0.03200 0.000001000.00000 166 D89 0.16456 -0.16932 0.000001000.00000 167 D90 0.17616 -0.14907 0.000001000.00000 168 D91 -0.00940 0.02449 0.000001000.00000 169 D92 0.00219 0.04475 0.000001000.00000 RFO step: Lambda0=2.922761335D-09 Lambda=-6.34104356D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084358 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66240 0.00002 0.00000 0.00005 0.00005 2.66245 R2 2.66275 -0.00001 0.00000 -0.00004 -0.00004 2.66271 R3 2.30653 0.00002 0.00000 0.00000 0.00000 2.30654 R4 2.81446 0.00006 0.00000 -0.00005 -0.00005 2.81441 R5 2.06540 0.00000 0.00000 -0.00004 -0.00004 2.06537 R6 2.66162 0.00004 0.00000 0.00002 0.00002 2.66163 R7 4.08343 0.00010 0.00000 0.00142 0.00142 4.08485 R8 2.06511 0.00000 0.00000 0.00018 0.00018 2.06529 R9 2.81387 0.00000 0.00000 0.00003 0.00003 2.81391 R10 4.08865 0.00004 0.00000 -0.00095 -0.00095 4.08771 R11 4.22922 -0.00006 0.00000 -0.00462 -0.00462 4.22461 R12 2.30656 0.00000 0.00000 0.00001 0.00001 2.30657 R13 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R14 2.63257 -0.00005 0.00000 -0.00014 -0.00014 2.63243 R15 2.64042 -0.00001 0.00000 0.00001 0.00001 2.64043 R16 2.08309 0.00000 0.00000 0.00006 0.00006 2.08315 R17 2.81661 -0.00003 0.00000 -0.00028 -0.00028 2.81633 R18 2.12101 -0.00003 0.00000 -0.00004 -0.00004 2.12097 R19 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 R20 2.87796 -0.00001 0.00000 0.00001 0.00001 2.87798 R21 2.12117 0.00000 0.00000 -0.00001 -0.00001 2.12115 R22 2.12800 0.00000 0.00000 0.00001 0.00001 2.12801 R23 2.81680 -0.00001 0.00000 -0.00007 -0.00007 2.81673 R24 2.08323 0.00001 0.00000 -0.00001 -0.00001 2.08322 R25 2.63255 0.00002 0.00000 -0.00014 -0.00014 2.63241 R26 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 A1 1.88436 0.00000 0.00000 0.00001 0.00001 1.88437 A2 2.02846 0.00000 0.00000 -0.00004 -0.00004 2.02842 A3 1.90276 0.00000 0.00000 0.00000 0.00000 1.90276 A4 2.35192 0.00001 0.00000 0.00005 0.00005 2.35197 A5 2.10278 -0.00001 0.00000 0.00008 0.00008 2.10287 A6 1.86723 -0.00001 0.00000 0.00001 0.00001 1.86724 A7 1.74707 0.00007 0.00000 0.00065 0.00065 1.74772 A8 2.20191 0.00001 0.00000 0.00013 0.00013 2.20204 A9 1.54717 -0.00001 0.00000 -0.00065 -0.00065 1.54652 A10 1.87689 -0.00003 0.00000 -0.00034 -0.00034 1.87655 A11 2.20117 0.00002 0.00000 -0.00001 -0.00001 2.20116 A12 1.86778 -0.00001 0.00000 0.00000 0.00000 1.86777 A13 1.87830 0.00001 0.00000 0.00030 0.00030 1.87860 A14 2.10474 -0.00002 0.00000 -0.00016 -0.00016 2.10457 A15 1.54847 -0.00002 0.00000 0.00068 0.00068 1.54915 A16 1.74033 0.00004 0.00000 -0.00074 -0.00074 1.73958 A17 1.83002 0.00000 0.00000 -0.00036 -0.00036 1.82966 A18 1.90258 0.00002 0.00000 -0.00001 -0.00001 1.90258 A19 2.02831 -0.00001 0.00000 0.00003 0.00003 2.02834 A20 2.35226 -0.00002 0.00000 -0.00002 -0.00002 2.35224 A21 2.10727 0.00000 0.00000 -0.00003 -0.00003 2.10724 A22 2.10009 0.00000 0.00000 -0.00004 -0.00004 2.10005 A23 2.06313 0.00000 0.00000 0.00007 0.00007 2.06320 A24 1.68846 0.00004 0.00000 0.00036 0.00036 1.68882 A25 1.70992 0.00000 0.00000 0.00043 0.00043 1.71035 A26 1.65622 -0.00001 0.00000 -0.00050 -0.00050 1.65572 A27 2.09424 0.00000 0.00000 -0.00024 -0.00024 2.09400 A28 2.09199 -0.00001 0.00000 0.00010 0.00010 2.09209 A29 2.02990 -0.00001 0.00000 0.00002 0.00002 2.02992 A30 1.92168 0.00001 0.00000 -0.00017 -0.00017 1.92151 A31 1.87495 -0.00001 0.00000 0.00017 0.00017 1.87512 A32 1.98168 0.00002 0.00000 0.00018 0.00018 1.98185 A33 1.85761 -0.00001 0.00000 0.00009 0.00009 1.85769 A34 1.91966 -0.00001 0.00000 -0.00034 -0.00033 1.91933 A35 1.90354 0.00000 0.00000 0.00009 0.00009 1.90363 A36 1.73875 0.00002 0.00000 0.00149 0.00149 1.74025 A37 1.91890 0.00000 0.00000 -0.00002 -0.00002 1.91888 A38 1.90364 0.00000 0.00000 0.00008 0.00008 1.90372 A39 1.98231 -0.00001 0.00000 -0.00010 -0.00010 1.98220 A40 1.85760 0.00000 0.00000 0.00004 0.00004 1.85764 A41 1.92080 0.00001 0.00000 0.00010 0.00010 1.92089 A42 1.87588 0.00000 0.00000 -0.00009 -0.00009 1.87579 A43 1.65533 -0.00001 0.00000 0.00035 0.00035 1.65568 A44 1.71163 0.00000 0.00000 -0.00015 -0.00015 1.71148 A45 1.68713 0.00003 0.00000 -0.00066 -0.00066 1.68647 A46 2.02842 0.00001 0.00000 0.00001 0.00001 2.02843 A47 2.09428 -0.00003 0.00000 0.00004 0.00004 2.09432 A48 2.09365 0.00001 0.00000 0.00014 0.00014 2.09379 A49 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 A50 2.10016 -0.00001 0.00000 -0.00001 -0.00001 2.10015 A51 2.10693 0.00000 0.00000 0.00003 0.00003 2.10696 D1 -3.12410 -0.00001 0.00000 -0.00013 -0.00013 -3.12423 D2 0.00919 0.00000 0.00000 -0.00020 -0.00020 0.00900 D3 -0.01063 0.00001 0.00000 0.00037 0.00037 -0.01026 D4 3.12319 -0.00001 0.00000 0.00073 0.00073 3.12392 D5 -2.68487 0.00001 0.00000 -0.00052 -0.00052 -2.68539 D6 -0.00415 -0.00002 0.00000 -0.00006 -0.00006 -0.00421 D7 1.95044 -0.00002 0.00000 -0.00017 -0.00017 1.95028 D8 0.44623 0.00002 0.00000 -0.00060 -0.00060 0.44563 D9 3.12696 0.00000 0.00000 -0.00014 -0.00014 3.12681 D10 -1.20164 -0.00001 0.00000 -0.00025 -0.00025 -1.20189 D11 -2.65354 0.00005 0.00000 0.00070 0.00070 -2.65284 D12 -0.00231 0.00002 0.00000 0.00028 0.00028 -0.00203 D13 1.85470 0.00006 0.00000 -0.00044 -0.00044 1.85426 D14 -0.00658 0.00002 0.00000 0.00117 0.00117 -0.00541 D15 2.64466 -0.00001 0.00000 0.00075 0.00075 2.64541 D16 -1.78153 0.00003 0.00000 0.00004 0.00004 -1.78149 D17 1.76585 -0.00002 0.00000 0.00010 0.00010 1.76595 D18 -1.86610 -0.00004 0.00000 -0.00032 -0.00032 -1.86642 D19 -0.00910 0.00000 0.00000 -0.00103 -0.00103 -0.01013 D20 -3.04659 -0.00001 0.00000 0.00085 0.00085 -3.04574 D21 1.18798 -0.00001 0.00000 0.00079 0.00079 1.18877 D22 -0.93477 -0.00003 0.00000 0.00084 0.00084 -0.93393 D23 1.12926 -0.00001 0.00000 0.00084 0.00084 1.13010 D24 -0.91936 -0.00001 0.00000 0.00078 0.00078 -0.91858 D25 -3.04211 -0.00003 0.00000 0.00083 0.00083 -3.04128 D26 -1.09951 -0.00001 0.00000 0.00102 0.00102 -1.09849 D27 3.13506 -0.00001 0.00000 0.00096 0.00096 3.13602 D28 1.01231 -0.00003 0.00000 0.00101 0.00101 1.01332 D29 -1.26921 0.00002 0.00000 -0.00077 -0.00077 -1.26998 D30 2.42291 0.00004 0.00000 -0.00034 -0.00034 2.42257 D31 0.00804 -0.00002 0.00000 -0.00041 -0.00041 0.00764 D32 -3.12373 0.00000 0.00000 -0.00086 -0.00086 -3.12460 D33 2.69187 -0.00003 0.00000 -0.00075 -0.00075 2.69112 D34 -0.43991 -0.00001 0.00000 -0.00121 -0.00121 -0.44112 D35 -1.94555 -0.00004 0.00000 -0.00044 -0.00044 -1.94599 D36 1.20585 -0.00002 0.00000 -0.00090 -0.00090 1.20496 D37 -0.99644 0.00000 0.00000 0.00095 0.00095 -0.99549 D38 -3.11973 -0.00001 0.00000 0.00101 0.00101 -3.11872 D39 1.11342 0.00000 0.00000 0.00102 0.00102 1.11445 D40 3.05796 -0.00001 0.00000 0.00064 0.00064 3.05860 D41 0.93467 -0.00002 0.00000 0.00070 0.00070 0.93538 D42 -1.11536 -0.00001 0.00000 0.00071 0.00071 -1.11465 D43 0.94891 0.00001 0.00000 0.00074 0.00074 0.94965 D44 -1.17438 0.00000 0.00000 0.00080 0.00080 -1.17358 D45 3.05878 0.00001 0.00000 0.00081 0.00081 3.05959 D46 -0.33438 -0.00004 0.00000 -0.00035 -0.00035 -0.33473 D47 -1.82196 -0.00001 0.00000 -0.00026 -0.00026 -1.82222 D48 -0.01965 0.00001 0.00000 0.00041 0.00041 -0.01924 D49 2.72270 -0.00003 0.00000 0.00009 0.00009 2.72279 D50 1.14968 0.00000 0.00000 -0.00029 -0.00030 1.14938 D51 2.95198 0.00002 0.00000 0.00038 0.00038 2.95236 D52 -0.58885 -0.00002 0.00000 0.00005 0.00005 -0.58879 D53 2.96975 0.00001 0.00000 0.00072 0.00072 2.97047 D54 -0.00246 0.00001 0.00000 0.00059 0.00059 -0.00187 D55 -0.00261 0.00000 0.00000 0.00075 0.00075 -0.00186 D56 -2.97482 0.00000 0.00000 0.00063 0.00063 -2.97420 D57 0.97539 -0.00002 0.00000 -0.00170 -0.00170 0.97369 D58 2.99138 -0.00002 0.00000 -0.00159 -0.00159 2.98979 D59 -1.18560 -0.00002 0.00000 -0.00125 -0.00125 -1.18686 D60 2.73229 0.00002 0.00000 -0.00156 -0.00156 2.73073 D61 -1.53491 0.00002 0.00000 -0.00145 -0.00145 -1.53636 D62 0.57129 0.00002 0.00000 -0.00111 -0.00111 0.57018 D63 -0.79430 -0.00001 0.00000 -0.00193 -0.00193 -0.79623 D64 1.22169 -0.00002 0.00000 -0.00182 -0.00182 1.21987 D65 -2.95530 -0.00002 0.00000 -0.00148 -0.00148 -2.95678 D66 -0.60133 0.00001 0.00000 0.00083 0.00083 -0.60050 D67 -2.62824 0.00002 0.00000 0.00067 0.00067 -2.62756 D68 1.59525 0.00003 0.00000 0.00069 0.00070 1.59594 D69 2.14835 0.00001 0.00000 0.00132 0.00132 2.14967 D70 -2.10413 0.00001 0.00000 0.00140 0.00140 -2.10272 D71 -0.01246 0.00001 0.00000 0.00128 0.00128 -0.01118 D72 -0.01374 0.00000 0.00000 0.00167 0.00167 -0.01207 D73 2.01697 0.00000 0.00000 0.00176 0.00176 2.01872 D74 -2.17455 -0.00001 0.00000 0.00163 0.00163 -2.17292 D75 -2.04482 0.00001 0.00000 0.00171 0.00171 -2.04311 D76 -0.01411 0.00001 0.00000 0.00179 0.00179 -0.01232 D77 2.07756 0.00001 0.00000 0.00167 0.00167 2.07922 D78 1.20262 0.00001 0.00000 -0.00117 -0.00117 1.20145 D79 2.97351 0.00000 0.00000 -0.00116 -0.00116 2.97235 D80 -0.55263 -0.00002 0.00000 -0.00062 -0.00062 -0.55324 D81 -0.95716 0.00001 0.00000 -0.00115 -0.00115 -0.95831 D82 0.81373 0.00000 0.00000 -0.00114 -0.00114 0.81260 D83 -2.71241 -0.00002 0.00000 -0.00059 -0.00059 -2.71300 D84 -2.97321 0.00001 0.00000 -0.00120 -0.00120 -2.97440 D85 -1.20231 0.00000 0.00000 -0.00119 -0.00119 -1.20350 D86 1.55473 -0.00002 0.00000 -0.00064 -0.00064 1.55409 D87 -1.15099 0.00002 0.00000 -0.00049 -0.00049 -1.15148 D88 1.82054 0.00001 0.00000 -0.00037 -0.00037 1.82017 D89 0.58618 0.00002 0.00000 -0.00047 -0.00047 0.58571 D90 -2.72548 0.00002 0.00000 -0.00035 -0.00035 -2.72583 D91 -2.95435 0.00000 0.00000 0.00007 0.00007 -2.95428 D92 0.01718 -0.00001 0.00000 0.00019 0.00019 0.01736 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003725 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-3.155502D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.347304 1.020535 -2.935895 2 6 0 -2.648433 1.647697 -1.710740 3 8 0 -3.156688 2.755092 -1.782401 4 6 0 -2.257548 0.743569 -0.593672 5 1 0 -2.757899 0.811502 0.375639 6 6 0 -1.728324 -0.424676 -1.175851 7 1 0 -1.740222 -1.425484 -0.736893 8 6 0 -1.794570 -0.244195 -2.652442 9 8 0 -1.494025 -0.929650 -3.616627 10 6 0 0.638305 0.840397 -1.533481 11 1 0 1.069990 0.879121 -2.545186 12 6 0 0.416710 -0.380424 -0.900232 13 1 0 0.657556 -1.322243 -1.419996 14 6 0 0.354358 -0.444327 0.587430 15 1 0 -0.231050 -1.345802 0.910470 16 1 0 1.405237 -0.595389 0.963047 17 6 0 -0.227037 0.809822 1.226569 18 1 0 -1.112839 0.540668 1.861264 19 1 0 0.538141 1.257589 1.920901 20 6 0 -0.605564 1.860994 0.239912 21 1 0 -1.180119 2.715091 0.634469 22 6 0 0.113084 1.994206 -0.945957 23 1 0 0.128541 2.951107 -1.489558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408906 0.000000 3 O 2.234801 1.220566 0.000000 4 C 2.360248 1.489322 2.503548 0.000000 5 H 3.343432 2.250374 2.931503 1.092945 0.000000 6 C 2.359984 2.329686 3.538227 1.408477 2.235012 7 H 3.344722 3.349279 4.536152 2.234486 2.697684 8 C 1.409043 2.279286 3.407060 2.329927 3.348399 9 O 2.234884 3.407020 4.439162 3.538486 4.535105 10 C 3.303494 3.389070 4.257932 3.046076 3.896123 11 H 3.442463 3.887632 4.686781 3.859960 4.815447 12 C 3.707612 3.763682 4.835169 2.917019 3.623076 13 H 4.100700 4.453609 5.595038 3.667181 4.409365 14 C 4.675319 4.321446 5.308467 3.102926 3.362752 15 H 4.987244 4.655697 5.712113 3.276371 3.365259 16 H 5.647524 5.349095 6.290816 4.199069 4.433519 17 C 4.676113 3.897817 4.628264 2.727754 2.670084 18 H 4.976636 4.042620 4.728350 2.716292 2.233082 19 H 5.654242 4.847190 5.441390 3.795151 3.667521 20 C 3.718303 2.832640 3.376003 2.161609 2.398416 21 H 4.120842 2.965684 3.122449 2.560485 2.485967 22 C 3.310800 2.886336 3.459768 2.703349 3.374603 23 H 3.456705 3.075611 3.304075 3.371833 4.048259 6 7 8 9 10 6 C 0.000000 7 H 1.092905 0.000000 8 C 1.489055 2.251161 0.000000 9 O 2.503454 2.932462 1.220585 0.000000 10 C 2.707257 3.380260 2.889168 3.466899 0.000000 11 H 3.377207 4.059362 3.078806 3.315691 1.100636 12 C 2.163122 2.402330 2.824635 3.366209 1.393023 13 H 2.560792 2.495321 2.948564 3.099777 2.165701 14 C 2.728939 2.665288 3.892905 4.618024 2.495877 15 H 2.728193 2.235565 4.043819 4.718357 3.392365 16 H 3.797793 3.670527 4.840854 5.430549 2.980323 17 C 3.090222 3.337889 4.314492 5.299771 2.892685 18 H 3.245733 3.318100 4.631880 5.684578 3.831532 19 H 4.190078 4.410633 5.349053 6.291099 3.480925 20 C 2.913634 3.611445 3.769784 4.842515 2.394526 21 H 3.665504 4.397580 4.465278 5.608430 3.394282 22 C 3.048709 3.895219 3.400246 4.273665 1.397253 23 H 3.865524 4.818021 3.906483 4.713536 2.171839 11 12 13 14 15 11 H 0.000000 12 C 2.172349 0.000000 13 H 2.506424 1.102354 0.000000 14 C 3.475187 1.490338 2.211882 0.000000 15 H 4.310980 2.151787 2.494242 1.122370 0.000000 16 H 3.820245 2.120190 2.601199 1.126169 1.800922 17 C 3.989137 2.520789 3.511767 1.522960 2.178681 18 H 4.929107 3.288433 4.167901 2.178425 2.289177 19 H 4.513539 3.264448 4.222722 2.169893 2.896596 20 C 3.395340 2.714577 3.805754 2.521254 3.297491 21 H 4.306273 3.806229 4.888552 3.512656 4.179444 22 C 2.171778 2.394399 3.394112 2.890662 3.836717 23 H 2.508746 3.395504 4.306532 3.986708 4.934862 16 17 18 19 20 16 H 0.000000 17 C 2.169880 0.000000 18 H 2.904845 1.122465 0.000000 19 H 2.258952 1.126095 1.800907 0.000000 20 C 3.255774 1.490549 2.151597 2.120821 0.000000 21 H 4.213230 2.211107 2.497532 2.594540 1.102393 22 C 3.466981 2.497662 3.390597 2.990343 1.393014 23 H 4.496984 3.476907 4.310365 3.829753 2.172171 21 22 23 21 H 0.000000 22 C 2.165594 0.000000 23 H 2.505950 1.100637 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 8 0 -2.152794 0.002927 0.218880 2 6 0 -1.467225 -1.137953 -0.243077 3 8 0 -1.950922 -2.217012 0.059331 4 6 0 -0.278126 -0.704864 -1.028288 5 1 0 0.137830 -1.350306 -1.806050 6 6 0 -0.275320 0.703610 -1.027580 7 1 0 0.147660 1.347358 -1.802898 8 6 0 -1.463868 1.141330 -0.244611 9 8 0 -1.944707 2.222144 0.056157 10 6 0 0.839558 0.687913 1.439411 11 1 0 0.337309 1.236767 2.250523 12 6 0 1.298334 1.355157 0.305911 13 1 0 1.143619 2.442033 0.206176 14 6 0 2.402339 0.768030 -0.504991 15 1 0 2.361746 1.162870 -1.554833 16 1 0 3.373657 1.130773 -0.065428 17 6 0 2.401701 -0.754839 -0.521661 18 1 0 2.348059 -1.126132 -1.579580 19 1 0 3.377907 -1.127876 -0.102191 20 6 0 1.306271 -1.359353 0.288482 21 1 0 1.160870 -2.446400 0.176877 22 6 0 0.844760 -0.709305 1.430818 23 1 0 0.348185 -1.271913 2.235980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579359 0.8591233 0.6515012 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 468.7029198934 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000012 0.000054 Ang= -0.01 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) = -0.515010593672E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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 8 -0.000021483 -0.000012586 -0.000021541 2 6 -0.000096827 -0.000010201 -0.000017116 3 8 0.000000218 0.000013589 -0.000002812 4 6 -0.000007660 -0.000068933 0.000011345 5 1 0.000025794 -0.000018164 0.000019057 6 6 -0.000046946 0.000002352 -0.000002583 7 1 0.000057287 0.000013526 -0.000050791 8 6 -0.000015292 0.000028950 -0.000007905 9 8 -0.000010536 -0.000005580 0.000005178 10 6 0.000025137 -0.000007307 -0.000057408 11 1 0.000014933 0.000003907 0.000004115 12 6 0.000007800 0.000016499 -0.000049182 13 1 0.000018534 -0.000010334 0.000029390 14 6 -0.000005989 -0.000039223 0.000077520 15 1 -0.000048296 0.000018728 0.000016315 16 1 -0.000003016 -0.000019565 0.000004706 17 6 0.000020800 0.000016960 -0.000006019 18 1 0.000003265 0.000003350 0.000006300 19 1 0.000006793 0.000000527 -0.000011029 20 6 -0.000023956 0.000035105 0.000017969 21 1 0.000006328 0.000013119 -0.000013205 22 6 0.000079381 0.000018430 0.000049369 23 1 0.000013729 0.000006852 -0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096827 RMS 0.000029236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106833 RMS 0.000021969 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 11 12 13 14 15 16 17 18 19 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 --- -0.05525 0.00260 0.00819 0.00929 0.01129 Eigenvalues --- 0.01298 0.01373 0.01555 0.02001 0.02126 Eigenvalues --- 0.02284 0.02547 0.02692 0.03108 0.03544 Eigenvalues --- 0.03764 0.03848 0.03963 0.04026 0.04253 Eigenvalues --- 0.04938 0.05189 0.05467 0.05695 0.05807 Eigenvalues --- 0.06970 0.07706 0.08496 0.10501 0.10906 Eigenvalues --- 0.11156 0.11209 0.11384 0.13289 0.14048 Eigenvalues --- 0.14714 0.15468 0.17014 0.22318 0.27206 Eigenvalues --- 0.28808 0.29904 0.31688 0.32101 0.32194 Eigenvalues --- 0.33193 0.34380 0.34545 0.34808 0.35725 Eigenvalues --- 0.36080 0.36631 0.38361 0.38713 0.40017 Eigenvalues --- 0.40888 0.43726 0.50720 0.54982 0.56885 Eigenvalues --- 0.68353 1.17627 1.187131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R10 D15 D89 D80 1 0.53203 0.41191 0.17452 -0.16849 0.16373 D52 D90 D11 D30 D62 1 0.14889 -0.14885 -0.14755 -0.14642 -0.14142 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00017 0.00996 0.00001 -0.05525 2 R2 -0.00040 0.00949 0.00000 0.00260 3 R3 0.00083 -0.00053 0.00000 0.00819 4 R4 0.00479 -0.01966 0.00003 0.00929 5 R5 0.01112 -0.01836 0.00000 0.01129 6 R6 0.05929 -0.13630 0.00000 0.01298 7 R7 -0.21486 0.53203 -0.00001 0.01373 8 R8 0.00826 -0.00829 -0.00001 0.01555 9 R9 0.00387 0.00741 -0.00001 0.02001 10 R10 -0.23595 0.41191 0.00000 0.02126 11 R11 0.31772 0.08672 -0.00001 0.02284 12 R12 0.00083 -0.00217 0.00000 0.02547 13 R13 -0.00229 0.00117 0.00000 0.02692 14 R14 0.05417 -0.09991 -0.00001 0.03108 15 R15 -0.03374 0.10098 0.00001 0.03544 16 R16 0.00642 0.00009 -0.00001 0.03764 17 R17 0.01571 -0.01515 0.00001 0.03848 18 R18 -0.00301 -0.00320 -0.00001 0.03963 19 R19 -0.00177 0.00257 0.00000 0.04026 20 R20 0.00538 0.01281 0.00001 0.04253 21 R21 -0.00143 -0.00073 0.00000 0.04938 22 R22 -0.00246 0.00417 -0.00001 0.05189 23 R23 0.02204 -0.03236 0.00000 0.05467 24 R24 0.00642 -0.00666 0.00001 0.05695 25 R25 0.05501 -0.13221 -0.00002 0.05807 26 R26 -0.00230 0.00357 -0.00001 0.06970 27 A1 0.00854 -0.01210 0.00000 0.07706 28 A2 -0.00182 0.00688 0.00000 0.08496 29 A3 0.00545 -0.01895 -0.00004 0.10501 30 A4 -0.00366 0.01209 0.00001 0.10906 31 A5 -0.02749 0.01782 -0.00001 0.11156 32 A6 -0.01054 0.03474 0.00000 0.11209 33 A7 0.07607 -0.07271 0.00002 0.11384 34 A8 -0.05326 0.03174 0.00002 0.13289 35 A9 0.09752 -0.07469 0.00001 0.14048 36 A10 0.00651 -0.02230 0.00006 0.14714 37 A11 -0.05678 0.03469 0.00000 0.15468 38 A12 -0.00753 0.01604 0.00000 0.17014 39 A13 -0.00625 0.01310 -0.00007 0.22318 40 A14 -0.02604 0.01670 0.00006 0.27206 41 A15 0.11488 -0.06955 0.00001 0.28808 42 A16 0.06868 -0.08023 -0.00005 0.29904 43 A17 -0.07676 0.03840 0.00003 0.31688 44 A18 0.00416 -0.01925 0.00000 0.32101 45 A19 -0.00113 0.00667 0.00000 0.32194 46 A20 -0.00307 0.01257 0.00004 0.33193 47 A21 -0.00583 0.02021 0.00001 0.34380 48 A22 0.02773 -0.03756 -0.00004 0.34545 49 A23 -0.02051 0.02049 -0.00002 0.34808 50 A24 0.09230 -0.08347 -0.00001 0.35725 51 A25 -0.00472 -0.01077 -0.00003 0.36080 52 A26 0.07950 -0.03945 -0.00001 0.36631 53 A27 -0.01236 0.02197 0.00003 0.38361 54 A28 -0.05421 0.02384 0.00004 0.38713 55 A29 0.00117 0.00654 0.00006 0.40017 56 A30 -0.00129 -0.00883 0.00006 0.40888 57 A31 0.00409 -0.01456 -0.00009 0.43726 58 A32 -0.02015 0.02522 0.00002 0.50720 59 A33 0.00092 0.00192 0.00004 0.54982 60 A34 0.01398 0.01902 -0.00010 0.56885 61 A35 0.00353 -0.02537 0.00016 0.68353 62 A36 -0.06503 0.03965 -0.00001 1.17627 63 A37 0.00770 0.00883 0.00002 1.18713 64 A38 0.00180 -0.01751 0.000001000.00000 65 A39 -0.01741 0.02086 0.000001000.00000 66 A40 0.00310 0.00276 0.000001000.00000 67 A41 -0.00022 0.00561 0.000001000.00000 68 A42 0.00627 -0.02272 0.000001000.00000 69 A43 0.04592 -0.05263 0.000001000.00000 70 A44 0.02253 -0.01563 0.000001000.00000 71 A45 0.08745 -0.10294 0.000001000.00000 72 A46 0.00020 0.00524 0.000001000.00000 73 A47 -0.04440 0.04181 0.000001000.00000 74 A48 -0.01666 0.01983 0.000001000.00000 75 A49 -0.01978 0.03201 0.000001000.00000 76 A50 0.02715 -0.04538 0.000001000.00000 77 A51 -0.00604 0.01700 0.000001000.00000 78 D1 -0.00215 -0.04716 0.000001000.00000 79 D2 -0.00556 -0.04470 0.000001000.00000 80 D3 0.00626 0.04218 0.000001000.00000 81 D4 0.00153 0.04035 0.000001000.00000 82 D5 0.19210 -0.14067 0.000001000.00000 83 D6 0.00272 0.03012 0.000001000.00000 84 D7 0.03705 -0.01246 0.000001000.00000 85 D8 0.18782 -0.13765 0.000001000.00000 86 D9 -0.00156 0.03314 0.000001000.00000 87 D10 0.03276 -0.00944 0.000001000.00000 88 D11 0.19308 -0.14755 0.000001000.00000 89 D12 0.00115 -0.00415 0.000001000.00000 90 D13 0.07283 -0.08245 0.000001000.00000 91 D14 -0.00038 0.03113 0.000001000.00000 92 D15 -0.19232 0.17452 0.000001000.00000 93 D16 -0.12063 0.09623 0.000001000.00000 94 D17 0.10906 -0.07098 0.000001000.00000 95 D18 -0.08288 0.07242 0.000001000.00000 96 D19 -0.01120 -0.00588 0.000001000.00000 97 D20 -0.01097 0.00578 0.000001000.00000 98 D21 -0.02433 0.01377 0.000001000.00000 99 D22 -0.03293 0.02123 0.000001000.00000 100 D23 -0.00778 0.00776 0.000001000.00000 101 D24 -0.02114 0.01575 0.000001000.00000 102 D25 -0.02975 0.02322 0.000001000.00000 103 D26 0.01075 0.00694 0.000001000.00000 104 D27 -0.00261 0.01493 0.000001000.00000 105 D28 -0.01122 0.02240 0.000001000.00000 106 D29 -0.15050 0.01540 0.000001000.00000 107 D30 0.06214 -0.14642 0.000001000.00000 108 D31 -0.00465 -0.02313 0.000001000.00000 109 D32 0.00131 -0.02073 0.000001000.00000 110 D33 -0.19460 0.11680 0.000001000.00000 111 D34 -0.18864 0.11920 0.000001000.00000 112 D35 -0.02290 -0.01035 0.000001000.00000 113 D36 -0.01694 -0.00796 0.000001000.00000 114 D37 0.02535 -0.00648 0.000001000.00000 115 D38 0.01723 -0.00690 0.000001000.00000 116 D39 0.00073 -0.00379 0.000001000.00000 117 D40 0.04333 -0.01974 0.000001000.00000 118 D41 0.03521 -0.02016 0.000001000.00000 119 D42 0.01870 -0.01705 0.000001000.00000 120 D43 0.04325 -0.01768 0.000001000.00000 121 D44 0.03513 -0.01810 0.000001000.00000 122 D45 0.01862 -0.01499 0.000001000.00000 123 D46 0.15937 -0.02968 0.000001000.00000 124 D47 -0.04534 0.04037 0.000001000.00000 125 D48 0.00319 -0.01851 0.000001000.00000 126 D49 -0.18245 0.13177 0.000001000.00000 127 D50 -0.03341 0.05749 0.000001000.00000 128 D51 0.01511 -0.00139 0.000001000.00000 129 D52 -0.17053 0.14889 0.000001000.00000 130 D53 -0.01060 0.03550 0.000001000.00000 131 D54 -0.01869 0.00968 0.000001000.00000 132 D55 -0.01911 0.01265 0.000001000.00000 133 D56 -0.02720 -0.01317 0.000001000.00000 134 D57 0.06478 0.01189 0.000001000.00000 135 D58 0.06746 0.00147 0.000001000.00000 136 D59 0.06215 -0.02476 0.000001000.00000 137 D60 0.20990 -0.10478 0.000001000.00000 138 D61 0.21258 -0.11519 0.000001000.00000 139 D62 0.20727 -0.14142 0.000001000.00000 140 D63 0.02844 0.04342 0.000001000.00000 141 D64 0.03112 0.03300 0.000001000.00000 142 D65 0.02581 0.00677 0.000001000.00000 143 D66 -0.02598 -0.06130 0.000001000.00000 144 D67 -0.03065 -0.04070 0.000001000.00000 145 D68 -0.04274 -0.02170 0.000001000.00000 146 D69 -0.07139 0.01489 0.000001000.00000 147 D70 -0.06226 0.01312 0.000001000.00000 148 D71 -0.06433 -0.01446 0.000001000.00000 149 D72 -0.06573 -0.00655 0.000001000.00000 150 D73 -0.05660 -0.00832 0.000001000.00000 151 D74 -0.05867 -0.03590 0.000001000.00000 152 D75 -0.07678 -0.00500 0.000001000.00000 153 D76 -0.06766 -0.00677 0.000001000.00000 154 D77 -0.06973 -0.03435 0.000001000.00000 155 D78 0.00845 0.01958 0.000001000.00000 156 D79 0.05782 -0.02447 0.000001000.00000 157 D80 -0.11302 0.16373 0.000001000.00000 158 D81 0.01122 -0.01158 0.000001000.00000 159 D82 0.06059 -0.05562 0.000001000.00000 160 D83 -0.11025 0.13258 0.000001000.00000 161 D84 0.00418 -0.00518 0.000001000.00000 162 D85 0.05355 -0.04923 0.000001000.00000 163 D86 -0.11729 0.13897 0.000001000.00000 164 D87 0.06730 -0.05339 0.000001000.00000 165 D88 0.07876 -0.03375 0.000001000.00000 166 D89 0.16459 -0.16849 0.000001000.00000 167 D90 0.17605 -0.14885 0.000001000.00000 168 D91 -0.00929 0.02383 0.000001000.00000 169 D92 0.00217 0.04347 0.000001000.00000 RFO step: Lambda0=3.762354726D-09 Lambda=-3.25174280D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026049 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 0.00000 0.00000 0.00000 0.00000 2.66245 R2 2.66271 0.00000 0.00000 -0.00003 -0.00003 2.66267 R3 2.30654 0.00001 0.00000 0.00000 0.00000 2.30653 R4 2.81441 0.00005 0.00000 -0.00003 -0.00003 2.81438 R5 2.06537 0.00000 0.00000 -0.00001 -0.00001 2.06536 R6 2.66163 0.00000 0.00000 -0.00006 -0.00006 2.66158 R7 4.08485 0.00011 0.00000 0.00055 0.00055 4.08540 R8 2.06529 -0.00003 0.00000 -0.00009 -0.00009 2.06520 R9 2.81391 0.00002 0.00000 0.00008 0.00008 2.81398 R10 4.08771 0.00008 0.00000 -0.00062 -0.00062 4.08709 R11 4.22461 -0.00002 0.00000 -0.00010 -0.00010 4.22451 R12 2.30657 0.00000 0.00000 -0.00001 -0.00001 2.30656 R13 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R14 2.63243 0.00003 0.00000 0.00011 0.00011 2.63254 R15 2.64043 0.00003 0.00000 0.00005 0.00005 2.64047 R16 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 R17 2.81633 0.00007 0.00000 0.00025 0.00025 2.81658 R18 2.12097 -0.00001 0.00000 0.00003 0.00003 2.12101 R19 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R20 2.87798 -0.00001 0.00000 0.00001 0.00001 2.87799 R21 2.12115 0.00000 0.00000 0.00002 0.00002 2.12117 R22 2.12801 0.00000 0.00000 -0.00001 -0.00001 2.12800 R23 2.81673 0.00000 0.00000 -0.00001 -0.00001 2.81672 R24 2.08322 0.00000 0.00000 -0.00001 -0.00001 2.08321 R25 2.63241 0.00003 0.00000 -0.00002 -0.00002 2.63240 R26 2.07990 0.00001 0.00000 0.00000 0.00000 2.07990 A1 1.88437 -0.00001 0.00000 -0.00001 -0.00001 1.88436 A2 2.02842 -0.00001 0.00000 -0.00001 -0.00001 2.02840 A3 1.90276 0.00001 0.00000 0.00000 0.00000 1.90276 A4 2.35197 0.00000 0.00000 0.00001 0.00001 2.35198 A5 2.10287 -0.00001 0.00000 0.00009 0.00009 2.10296 A6 1.86724 -0.00001 0.00000 0.00004 0.00004 1.86728 A7 1.74772 0.00005 0.00000 -0.00003 -0.00003 1.74769 A8 2.20204 0.00001 0.00000 0.00003 0.00003 2.20208 A9 1.54652 -0.00001 0.00000 -0.00026 -0.00026 1.54626 A10 1.87655 -0.00001 0.00000 -0.00002 -0.00002 1.87653 A11 2.20116 0.00001 0.00000 -0.00009 -0.00009 2.20107 A12 1.86777 -0.00001 0.00000 -0.00004 -0.00004 1.86773 A13 1.87860 0.00000 0.00000 0.00004 0.00004 1.87864 A14 2.10457 -0.00001 0.00000 -0.00016 -0.00016 2.10441 A15 1.54915 -0.00003 0.00000 0.00027 0.00027 1.54942 A16 1.73958 0.00004 0.00000 0.00026 0.00026 1.73984 A17 1.82966 0.00003 0.00000 -0.00032 -0.00032 1.82934 A18 1.90258 0.00002 0.00000 0.00001 0.00001 1.90259 A19 2.02834 -0.00001 0.00000 0.00002 0.00002 2.02836 A20 2.35224 -0.00001 0.00000 -0.00003 -0.00003 2.35221 A21 2.10724 0.00001 0.00000 0.00000 0.00000 2.10724 A22 2.10005 0.00000 0.00000 0.00003 0.00003 2.10008 A23 2.06320 -0.00001 0.00000 -0.00003 -0.00003 2.06317 A24 1.68882 0.00004 0.00000 0.00020 0.00020 1.68902 A25 1.71035 0.00000 0.00000 0.00011 0.00011 1.71045 A26 1.65572 -0.00003 0.00000 -0.00001 -0.00001 1.65571 A27 2.09400 0.00000 0.00000 -0.00002 -0.00002 2.09398 A28 2.09209 0.00000 0.00000 0.00008 0.00008 2.09217 A29 2.02992 -0.00001 0.00000 -0.00017 -0.00017 2.02975 A30 1.92151 0.00001 0.00000 0.00004 0.00004 1.92155 A31 1.87512 0.00000 0.00000 -0.00004 -0.00004 1.87508 A32 1.98185 -0.00002 0.00000 -0.00018 -0.00018 1.98168 A33 1.85769 -0.00001 0.00000 0.00005 0.00005 1.85774 A34 1.91933 0.00001 0.00000 0.00011 0.00011 1.91944 A35 1.90363 0.00001 0.00000 0.00002 0.00002 1.90364 A36 1.74025 0.00000 0.00000 0.00012 0.00012 1.74037 A37 1.91888 -0.00001 0.00000 -0.00002 -0.00002 1.91886 A38 1.90372 -0.00001 0.00000 -0.00003 -0.00003 1.90369 A39 1.98220 0.00003 0.00000 0.00013 0.00013 1.98233 A40 1.85764 0.00001 0.00000 0.00000 0.00000 1.85765 A41 1.92089 -0.00001 0.00000 -0.00014 -0.00014 1.92075 A42 1.87579 -0.00001 0.00000 0.00005 0.00005 1.87584 A43 1.65568 -0.00003 0.00000 -0.00019 -0.00019 1.65549 A44 1.71148 0.00000 0.00000 -0.00002 -0.00002 1.71145 A45 1.68647 0.00005 0.00000 -0.00002 -0.00002 1.68645 A46 2.02843 0.00000 0.00000 0.00002 0.00002 2.02845 A47 2.09432 -0.00001 0.00000 0.00003 0.00003 2.09435 A48 2.09379 0.00000 0.00000 0.00004 0.00004 2.09383 A49 2.06339 0.00000 0.00000 -0.00002 -0.00002 2.06337 A50 2.10015 -0.00001 0.00000 0.00001 0.00001 2.10016 A51 2.10696 0.00001 0.00000 0.00001 0.00001 2.10696 D1 -3.12423 0.00000 0.00000 -0.00042 -0.00042 -3.12464 D2 0.00900 0.00000 0.00000 -0.00035 -0.00035 0.00865 D3 -0.01026 0.00001 0.00000 0.00033 0.00033 -0.00993 D4 3.12392 -0.00001 0.00000 0.00048 0.00048 3.12440 D5 -2.68539 0.00001 0.00000 -0.00009 -0.00009 -2.68548 D6 -0.00421 -0.00001 0.00000 0.00023 0.00023 -0.00397 D7 1.95028 0.00000 0.00000 0.00022 0.00022 1.95049 D8 0.44563 0.00001 0.00000 -0.00001 -0.00001 0.44562 D9 3.12681 -0.00001 0.00000 0.00032 0.00032 3.12713 D10 -1.20189 0.00000 0.00000 0.00030 0.00030 -1.20159 D11 -2.65284 0.00004 0.00000 0.00061 0.00061 -2.65223 D12 -0.00203 0.00001 0.00000 -0.00003 -0.00003 -0.00206 D13 1.85426 0.00006 0.00000 0.00026 0.00026 1.85452 D14 -0.00541 0.00001 0.00000 0.00098 0.00098 -0.00442 D15 2.64541 -0.00001 0.00000 0.00034 0.00034 2.64575 D16 -1.78149 0.00004 0.00000 0.00063 0.00063 -1.78086 D17 1.76595 -0.00001 0.00000 0.00064 0.00064 1.76659 D18 -1.86642 -0.00003 0.00000 -0.00001 -0.00001 -1.86643 D19 -0.01013 0.00001 0.00000 0.00028 0.00028 -0.00985 D20 -3.04574 -0.00003 0.00000 -0.00026 -0.00026 -3.04600 D21 1.18877 -0.00002 0.00000 -0.00024 -0.00024 1.18852 D22 -0.93393 -0.00004 0.00000 -0.00027 -0.00027 -0.93420 D23 1.13010 -0.00002 0.00000 -0.00030 -0.00030 1.12979 D24 -0.91858 -0.00001 0.00000 -0.00028 -0.00028 -0.91886 D25 -3.04128 -0.00003 0.00000 -0.00031 -0.00031 -3.04159 D26 -1.09849 -0.00002 0.00000 -0.00023 -0.00023 -1.09873 D27 3.13602 -0.00001 0.00000 -0.00022 -0.00022 3.13580 D28 1.01332 -0.00003 0.00000 -0.00024 -0.00024 1.01307 D29 -1.26998 0.00004 0.00000 0.00000 0.00000 -1.26998 D30 2.42257 0.00007 0.00000 0.00069 0.00069 2.42326 D31 0.00764 -0.00001 0.00000 -0.00018 -0.00018 0.00745 D32 -3.12460 0.00001 0.00000 -0.00037 -0.00037 -3.12496 D33 2.69112 -0.00003 0.00000 -0.00076 -0.00076 2.69036 D34 -0.44112 0.00000 0.00000 -0.00094 -0.00094 -0.44206 D35 -1.94599 -0.00003 0.00000 -0.00032 -0.00032 -1.94631 D36 1.20496 -0.00001 0.00000 -0.00050 -0.00050 1.20446 D37 -0.99549 0.00000 0.00000 -0.00021 -0.00021 -0.99570 D38 -3.11872 -0.00002 0.00000 -0.00026 -0.00026 -3.11898 D39 1.11445 0.00000 0.00000 -0.00010 -0.00010 1.11434 D40 3.05860 0.00000 0.00000 -0.00023 -0.00023 3.05837 D41 0.93538 -0.00002 0.00000 -0.00028 -0.00028 0.93510 D42 -1.11465 0.00000 0.00000 -0.00012 -0.00012 -1.11477 D43 0.94965 0.00001 0.00000 -0.00014 -0.00014 0.94951 D44 -1.17358 0.00000 0.00000 -0.00019 -0.00019 -1.17376 D45 3.05959 0.00001 0.00000 -0.00003 -0.00003 3.05956 D46 -0.33473 -0.00004 0.00000 -0.00035 -0.00035 -0.33508 D47 -1.82222 -0.00002 0.00000 -0.00004 -0.00004 -1.82226 D48 -0.01924 0.00001 0.00000 0.00020 0.00020 -0.01904 D49 2.72279 -0.00001 0.00000 -0.00016 -0.00016 2.72263 D50 1.14938 -0.00001 0.00000 -0.00006 -0.00006 1.14932 D51 2.95236 0.00001 0.00000 0.00019 0.00019 2.95255 D52 -0.58879 -0.00001 0.00000 -0.00018 -0.00018 -0.58897 D53 2.97047 0.00000 0.00000 0.00030 0.00030 2.97077 D54 -0.00187 0.00000 0.00000 0.00030 0.00030 -0.00156 D55 -0.00186 -0.00001 0.00000 0.00033 0.00033 -0.00154 D56 -2.97420 0.00000 0.00000 0.00032 0.00032 -2.97387 D57 0.97369 -0.00002 0.00000 -0.00038 -0.00038 0.97332 D58 2.98979 -0.00002 0.00000 -0.00032 -0.00032 2.98947 D59 -1.18686 -0.00003 0.00000 -0.00043 -0.00043 -1.18729 D60 2.73073 0.00002 0.00000 -0.00014 -0.00014 2.73059 D61 -1.53636 0.00001 0.00000 -0.00008 -0.00008 -1.53643 D62 0.57018 0.00001 0.00000 -0.00019 -0.00019 0.56999 D63 -0.79623 0.00000 0.00000 -0.00046 -0.00046 -0.79669 D64 1.21987 -0.00001 0.00000 -0.00040 -0.00040 1.21947 D65 -2.95678 -0.00001 0.00000 -0.00051 -0.00051 -2.95729 D66 -0.60050 0.00001 0.00000 0.00042 0.00042 -0.60008 D67 -2.62756 0.00001 0.00000 0.00041 0.00041 -2.62715 D68 1.59594 0.00000 0.00000 0.00030 0.00030 1.59625 D69 2.14967 0.00001 0.00000 0.00023 0.00023 2.14990 D70 -2.10272 0.00001 0.00000 0.00020 0.00020 -2.10252 D71 -0.01118 0.00001 0.00000 0.00034 0.00034 -0.01084 D72 -0.01207 0.00000 0.00000 0.00022 0.00022 -0.01185 D73 2.01872 0.00000 0.00000 0.00019 0.00019 2.01892 D74 -2.17292 0.00000 0.00000 0.00032 0.00032 -2.17259 D75 -2.04311 0.00000 0.00000 0.00008 0.00008 -2.04303 D76 -0.01232 0.00000 0.00000 0.00006 0.00006 -0.01226 D77 2.07922 0.00001 0.00000 0.00019 0.00019 2.07941 D78 1.20145 0.00001 0.00000 -0.00033 -0.00033 1.20112 D79 2.97235 0.00000 0.00000 -0.00045 -0.00045 2.97190 D80 -0.55324 -0.00002 0.00000 -0.00020 -0.00020 -0.55344 D81 -0.95831 0.00001 0.00000 -0.00028 -0.00028 -0.95859 D82 0.81260 0.00000 0.00000 -0.00041 -0.00041 0.81219 D83 -2.71300 -0.00002 0.00000 -0.00015 -0.00015 -2.71316 D84 -2.97440 0.00001 0.00000 -0.00024 -0.00024 -2.97464 D85 -1.20350 0.00000 0.00000 -0.00036 -0.00036 -1.20386 D86 1.55409 -0.00002 0.00000 -0.00011 -0.00011 1.55398 D87 -1.15148 0.00003 0.00000 0.00006 0.00006 -1.15142 D88 1.82017 0.00002 0.00000 0.00006 0.00006 1.82023 D89 0.58571 0.00002 0.00000 -0.00017 -0.00017 0.58554 D90 -2.72583 0.00001 0.00000 -0.00017 -0.00017 -2.72600 D91 -2.95428 0.00000 0.00000 0.00009 0.00009 -2.95420 D92 0.01736 -0.00001 0.00000 0.00009 0.00009 0.01745 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.607052D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 1.4092 1.3978 -DE/DX = 0.0 ! ! R2 R(1,8) 1.409 1.4092 1.3978 -DE/DX = 0.0 ! ! R3 R(2,3) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4893 1.4975 1.5113 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4085 1.3486 1.5485 -DE/DX = 0.0 ! ! R7 R(4,20) 2.1616 2.1 1.5357 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0929 1.0905 1.1213 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4891 1.4975 1.5111 -DE/DX = 0.0 ! ! R10 R(6,12) 2.1631 2.2019 1.5358 -DE/DX = 0.0001 ! ! R11 R(7,15) 2.2356 1.369 2.4485 -DE/DX = 0.0 ! ! R12 R(8,9) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! R14 R(10,12) 1.393 1.3428 1.5027 -DE/DX = 0.0 ! ! R15 R(10,22) 1.3973 1.4495 1.344 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1024 1.1003 1.1182 -DE/DX = 0.0 ! ! R17 R(12,14) 1.4903 1.4833 1.537 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.1224 1.1261 1.1194 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1262 1.1234 1.1193 -DE/DX = 0.0 ! ! R20 R(14,17) 1.523 1.5205 1.5262 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1225 1.1234 1.1193 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1261 1.1261 1.1194 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4905 1.4833 1.537 -DE/DX = 0.0 ! ! R24 R(20,21) 1.1024 1.1003 1.1182 -DE/DX = 0.0 ! ! R25 R(20,22) 1.393 1.3428 1.5028 -DE/DX = 0.0 ! ! R26 R(22,23) 1.1006 1.0997 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,8) 107.9666 107.5006 109.6247 -DE/DX = 0.0 ! ! A2 A(1,2,3) 116.2196 117.0335 115.7908 -DE/DX = 0.0 ! ! A3 A(1,2,4) 109.0201 108.2733 111.0704 -DE/DX = 0.0 ! ! A4 A(3,2,4) 134.7579 134.6932 133.1226 -DE/DX = 0.0 ! ! A5 A(2,4,5) 120.4854 121.6363 108.7634 -DE/DX = 0.0 ! ! A6 A(2,4,6) 106.985 107.9764 104.0987 -DE/DX = 0.0 ! ! A7 A(2,4,20) 100.137 88.0401 113.3698 -DE/DX = 0.0 ! ! A8 A(5,4,6) 126.1678 130.3873 111.3191 -DE/DX = 0.0 ! ! A9 A(5,4,20) 88.6092 76.1416 109.5989 -DE/DX = 0.0 ! ! A10 A(6,4,20) 107.5184 107.3136 109.6111 -DE/DX = 0.0 ! ! A11 A(4,6,7) 126.1171 130.3873 111.3258 -DE/DX = 0.0 ! ! A12 A(4,6,8) 107.0156 107.9764 104.0976 -DE/DX = 0.0 ! ! A13 A(4,6,12) 107.6358 112.4277 109.6093 -DE/DX = 0.0 ! ! A14 A(7,6,8) 120.5831 121.6363 108.7804 -DE/DX = 0.0 ! ! A15 A(7,6,12) 88.7596 70.1294 109.5683 -DE/DX = 0.0 ! ! A16 A(8,6,12) 99.6708 89.8495 113.3818 -DE/DX = 0.0 ! ! A17 A(6,7,15) 104.8315 111.624 90.0013 -DE/DX = 0.0 ! ! A18 A(1,8,6) 109.0095 108.2733 111.0787 -DE/DX = 0.0 ! ! A19 A(1,8,9) 116.2152 117.0335 115.7999 -DE/DX = 0.0 ! ! A20 A(6,8,9) 134.7734 134.6932 133.1058 -DE/DX = 0.0 ! ! A21 A(11,10,12) 120.7359 121.9957 119.6913 -DE/DX = 0.0 ! ! A22 A(11,10,22) 120.324 117.4872 126.0312 -DE/DX = 0.0 ! ! A23 A(12,10,22) 118.2128 120.5171 114.2769 -DE/DX = 0.0 ! ! A24 A(6,12,10) 96.7623 75.6053 108.6696 -DE/DX = 0.0 ! ! A25 A(6,12,13) 97.9958 115.8281 110.3643 -DE/DX = 0.0 ! ! A26 A(6,12,14) 94.8658 78.6975 106.5529 -DE/DX = 0.0 ! ! A27 A(10,12,13) 119.9776 121.6608 112.2672 -DE/DX = 0.0 ! ! A28 A(10,12,14) 119.868 122.5156 107.3986 -DE/DX = 0.0 ! ! A29 A(13,12,14) 116.3059 115.7937 111.363 -DE/DX = 0.0 ! ! A30 A(12,14,15) 110.0942 107.6697 109.4946 -DE/DX = 0.0 ! ! A31 A(12,14,16) 107.4364 109.3598 108.9304 -DE/DX = 0.0 ! ! A32 A(12,14,17) 113.5517 114.6138 110.0322 -DE/DX = 0.0 ! ! A33 A(15,14,16) 106.4378 106.6883 107.6468 -DE/DX = 0.0 ! ! A34 A(15,14,17) 109.9693 109.3521 110.4076 -DE/DX = 0.0 ! ! A35 A(16,14,17) 109.0697 108.8639 110.2808 -DE/DX = 0.0 ! ! A36 A(7,15,14) 99.7089 110.6311 90.7324 -DE/DX = 0.0 ! ! A37 A(14,17,18) 109.9439 108.8639 110.4072 -DE/DX = 0.0 ! ! A38 A(14,17,19) 109.075 109.3521 110.2711 -DE/DX = 0.0 ! ! A39 A(14,17,20) 113.5718 114.6138 110.0399 -DE/DX = 0.0 ! ! A40 A(18,17,19) 106.4352 106.6883 107.646 -DE/DX = 0.0 ! ! A41 A(18,17,20) 110.0591 109.3598 109.4952 -DE/DX = 0.0 ! ! A42 A(19,17,20) 107.4748 107.6697 108.9329 -DE/DX = 0.0 ! ! A43 A(4,20,17) 94.8637 91.4229 106.5764 -DE/DX = 0.0 ! ! A44 A(4,20,21) 98.0604 104.2143 110.3561 -DE/DX = 0.0 ! ! A45 A(4,20,22) 96.6275 76.9596 108.6386 -DE/DX = 0.0 ! ! A46 A(17,20,21) 116.2204 115.7937 111.3622 -DE/DX = 0.0 ! ! A47 A(17,20,22) 119.9958 122.5156 107.4041 -DE/DX = 0.0 ! ! A48 A(21,20,22) 119.9653 121.6608 112.2785 -DE/DX = 0.0 ! ! A49 A(10,22,20) 118.2236 120.5171 114.2651 -DE/DX = 0.0 ! ! A50 A(10,22,23) 120.3297 117.4872 126.0472 -DE/DX = 0.0 ! ! A51 A(20,22,23) 120.7197 121.9957 119.6866 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.005 179.9869 179.5066 -DE/DX = 0.0 ! ! D2 D(8,1,2,4) 0.5155 -0.0098 -1.7652 -DE/DX = 0.0 ! ! D3 D(2,1,8,6) -0.5881 0.0098 1.745 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) 178.9876 -179.9869 -179.5011 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) -153.8616 179.9687 -117.697 -DE/DX = 0.0 ! ! D6 D(1,2,4,6) -0.241 0.0061 1.0678 -DE/DX = 0.0 ! ! D7 D(1,2,4,20) 111.7427 107.5811 120.1139 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 25.5326 -0.0271 60.734 -DE/DX = 0.0 ! ! D9 D(3,2,4,6) 179.1532 -179.9897 179.4988 -DE/DX = 0.0 ! ! D10 D(3,2,4,20) -68.8631 -72.4147 -61.4551 -DE/DX = 0.0 ! ! D11 D(2,4,6,7) -151.9967 179.9582 -117.0541 -DE/DX = 0.0 ! ! D12 D(2,4,6,8) -0.1163 0.0 -0.0288 -DE/DX = 0.0 ! ! D13 D(2,4,6,12) 106.2412 97.5234 121.5617 -DE/DX = 0.0001 ! ! D14 D(5,4,6,7) -0.3098 0.0 -0.0514 -DE/DX = 0.0 ! ! D15 D(5,4,6,8) 151.5706 -179.9582 116.9739 -DE/DX = 0.0 ! ! D16 D(5,4,6,12) -102.0719 -82.4348 -121.4356 -DE/DX = 0.0 ! ! D17 D(20,4,6,7) 101.1816 86.3185 121.368 -DE/DX = 0.0 ! ! D18 D(20,4,6,8) -106.9379 -93.6398 -121.6067 -DE/DX = 0.0 ! ! D19 D(20,4,6,12) -0.5805 3.8836 -0.0162 -DE/DX = 0.0 ! ! D20 D(2,4,20,17) -174.5082 -172.7528 -176.7675 -DE/DX = 0.0 ! ! D21 D(2,4,20,21) 68.1113 70.1626 62.1806 -DE/DX = 0.0 ! ! D22 D(2,4,20,22) -53.5103 -49.6478 -61.3158 -DE/DX = 0.0 ! ! D23 D(5,4,20,17) 64.7497 63.9481 61.5093 -DE/DX = 0.0 ! ! D24 D(5,4,20,21) -52.6308 -53.1365 -59.5427 -DE/DX = 0.0 ! ! D25 D(5,4,20,22) -174.2524 -172.9469 176.961 -DE/DX = 0.0 ! ! D26 D(6,4,20,17) -62.9391 -64.5251 -60.9399 -DE/DX = 0.0 ! ! D27 D(6,4,20,21) 179.6804 178.3903 178.0082 -DE/DX = 0.0 ! ! D28 D(6,4,20,22) 58.0588 58.5799 54.5118 -DE/DX = 0.0 ! ! D29 D(4,6,7,15) -72.7647 -36.9944 -89.2837 -DE/DX = 0.0 ! ! D30 D(8,6,7,15) 138.803 142.959 156.5781 -DE/DX = 0.0001 ! ! D31 D(4,6,8,1) 0.4376 -0.0061 -1.0176 -DE/DX = 0.0 ! ! D32 D(4,6,8,9) -179.0262 179.9897 -179.4808 -DE/DX = 0.0 ! ! D33 D(7,6,8,1) 154.1898 -179.9687 117.7625 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -25.274 0.0271 -60.7008 -DE/DX = 0.0 ! ! D35 D(12,6,8,1) -111.4973 -113.5996 -120.0672 -DE/DX = 0.0 ! ! D36 D(12,6,8,9) 69.0389 66.3962 61.4695 -DE/DX = 0.0 ! ! D37 D(4,6,12,10) -57.0376 -65.424 -54.4695 -DE/DX = 0.0 ! ! D38 D(4,6,12,13) -178.6895 176.0333 -177.9778 -DE/DX = 0.0 ! ! D39 D(4,6,12,14) 63.853 62.6896 60.979 -DE/DX = 0.0 ! ! D40 D(7,6,12,10) 175.245 167.9793 -176.906 -DE/DX = 0.0 ! ! D41 D(7,6,12,13) 53.5931 49.4366 59.5857 -DE/DX = 0.0 ! ! D42 D(7,6,12,14) -63.8645 -63.9071 -61.4575 -DE/DX = 0.0 ! ! D43 D(8,6,12,10) 54.4109 44.0146 61.363 -DE/DX = 0.0 ! ! D44 D(8,6,12,13) -67.241 -74.5281 -62.1453 -DE/DX = 0.0 ! ! D45 D(8,6,12,14) 175.3014 172.1282 176.8115 -DE/DX = 0.0 ! ! D46 D(6,7,15,14) -19.1787 -59.9932 -0.9338 -DE/DX = 0.0 ! ! D47 D(11,10,12,6) -104.4057 -112.1916 -123.05 -DE/DX = 0.0 ! ! D48 D(11,10,12,13) -1.1025 -0.4656 -0.6879 -DE/DX = 0.0 ! ! D49 D(11,10,12,14) 156.0043 -178.3906 122.0509 -DE/DX = 0.0 ! ! D50 D(22,10,12,6) 65.8547 67.8581 57.2114 -DE/DX = 0.0 ! ! D51 D(22,10,12,13) 169.158 179.5841 179.5734 -DE/DX = 0.0 ! ! D52 D(22,10,12,14) -33.7353 1.6591 -57.6878 -DE/DX = 0.0 ! ! D53 D(11,10,22,20) 170.1953 -172.5227 -179.6557 -DE/DX = 0.0 ! ! D54 D(11,10,22,23) -0.1069 7.5248 -0.0527 -DE/DX = 0.0 ! ! D55 D(12,10,22,20) -0.1067 7.4298 0.0636 -DE/DX = 0.0 ! ! D56 D(12,10,22,23) -170.409 -172.5227 179.6666 -DE/DX = 0.0 ! ! D57 D(6,12,14,15) 55.7886 39.179 60.2548 -DE/DX = 0.0 ! ! D58 D(6,12,14,16) 171.3024 154.7341 177.7316 -DE/DX = 0.0 ! ! D59 D(6,12,14,17) -68.002 -82.7237 -61.2652 -DE/DX = 0.0 ! ! D60 D(10,12,14,15) 156.4594 103.8353 176.5565 -DE/DX = 0.0 ! ! D61 D(10,12,14,16) -88.0267 -140.6097 -65.9668 -DE/DX = 0.0 ! ! D62 D(10,12,14,17) 32.6688 -18.0674 55.0364 -DE/DX = 0.0 ! ! D63 D(13,12,14,15) -45.6206 -74.2032 -60.1478 -DE/DX = 0.0 ! ! D64 D(13,12,14,16) 69.8932 41.3519 57.3289 -DE/DX = 0.0 ! ! D65 D(13,12,14,17) -169.4112 163.8941 178.3321 -DE/DX = 0.0 ! ! D66 D(12,14,15,7) -34.4062 -16.5345 -30.8413 -DE/DX = 0.0 ! ! D67 D(16,14,15,7) -150.5484 -133.8386 -149.1199 -DE/DX = 0.0 ! ! D68 D(17,14,15,7) 91.4409 108.5778 90.4523 -DE/DX = 0.0 ! ! D69 D(12,14,17,18) 123.1672 147.7835 121.0146 -DE/DX = 0.0 ! ! D70 D(12,14,17,19) -120.477 -96.0081 -120.1563 -DE/DX = 0.0 ! ! D71 D(12,14,17,20) -0.6405 24.9734 0.0353 -DE/DX = 0.0 ! ! D72 D(15,14,17,18) -0.6913 26.8021 0.0408 -DE/DX = 0.0 ! ! D73 D(15,14,17,19) 115.6644 143.0105 118.8698 -DE/DX = 0.0 ! ! D74 D(15,14,17,20) -124.499 -96.0081 -120.9385 -DE/DX = 0.0 ! ! D75 D(16,14,17,18) -117.0616 -89.4063 -118.7956 -DE/DX = 0.0 ! ! D76 D(16,14,17,19) -0.7058 26.8021 0.0334 -DE/DX = 0.0 ! ! D77 D(16,14,17,20) 119.1307 147.7835 120.2251 -DE/DX = 0.0 ! ! D78 D(14,17,20,4) 68.838 57.3466 61.2097 -DE/DX = 0.0 ! ! D79 D(14,17,20,21) 170.3033 163.8941 -178.3832 -DE/DX = 0.0 ! ! D80 D(14,17,20,22) -31.6986 -18.0674 -55.0703 -DE/DX = 0.0 ! ! D81 D(18,17,20,4) -54.9069 -65.1956 -60.3151 -DE/DX = 0.0 ! ! D82 D(18,17,20,21) 46.5583 41.3519 60.0919 -DE/DX = 0.0 ! ! D83 D(18,17,20,22) -155.4436 -140.6097 -176.5952 -DE/DX = 0.0 ! ! D84 D(19,17,20,4) -170.4206 179.2493 -177.7926 -DE/DX = 0.0 ! ! D85 D(19,17,20,21) -68.9553 -74.2032 -57.3856 -DE/DX = 0.0 ! ! D86 D(19,17,20,22) 89.0428 103.8353 65.9273 -DE/DX = 0.0 ! ! D87 D(4,20,22,10) -65.975 -81.598 -57.313 -DE/DX = 0.0 ! ! D88 D(4,20,22,23) 104.2879 98.3523 123.0565 -DE/DX = 0.0 ! ! D89 D(17,20,22,10) 33.5587 1.6591 57.6008 -DE/DX = 0.0 ! ! D90 D(17,20,22,23) -156.1784 -178.3906 -122.0297 -DE/DX = 0.0 ! ! D91 D(21,20,22,10) -169.2679 179.5841 -179.6505 -DE/DX = 0.0 ! ! D92 D(21,20,22,23) 0.9949 -0.4656 0.719 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.347304 1.020535 -2.935895 2 6 0 -2.648433 1.647697 -1.710740 3 8 0 -3.156688 2.755092 -1.782401 4 6 0 -2.257548 0.743569 -0.593672 5 1 0 -2.757899 0.811502 0.375639 6 6 0 -1.728324 -0.424676 -1.175851 7 1 0 -1.740222 -1.425484 -0.736893 8 6 0 -1.794570 -0.244195 -2.652442 9 8 0 -1.494025 -0.929650 -3.616627 10 6 0 0.638305 0.840397 -1.533481 11 1 0 1.069990 0.879121 -2.545186 12 6 0 0.416710 -0.380424 -0.900232 13 1 0 0.657556 -1.322243 -1.419996 14 6 0 0.354358 -0.444327 0.587430 15 1 0 -0.231050 -1.345802 0.910470 16 1 0 1.405237 -0.595389 0.963047 17 6 0 -0.227037 0.809822 1.226569 18 1 0 -1.112839 0.540668 1.861264 19 1 0 0.538141 1.257589 1.920901 20 6 0 -0.605564 1.860994 0.239912 21 1 0 -1.180119 2.715091 0.634469 22 6 0 0.113084 1.994206 -0.945957 23 1 0 0.128541 2.951107 -1.489558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408906 0.000000 3 O 2.234801 1.220566 0.000000 4 C 2.360248 1.489322 2.503548 0.000000 5 H 3.343432 2.250374 2.931503 1.092945 0.000000 6 C 2.359984 2.329686 3.538227 1.408477 2.235012 7 H 3.344722 3.349279 4.536152 2.234486 2.697684 8 C 1.409043 2.279286 3.407060 2.329927 3.348399 9 O 2.234884 3.407020 4.439162 3.538486 4.535105 10 C 3.303494 3.389070 4.257932 3.046076 3.896123 11 H 3.442463 3.887632 4.686781 3.859960 4.815447 12 C 3.707612 3.763682 4.835169 2.917019 3.623076 13 H 4.100700 4.453609 5.595038 3.667181 4.409365 14 C 4.675319 4.321446 5.308467 3.102926 3.362752 15 H 4.987244 4.655697 5.712113 3.276371 3.365259 16 H 5.647524 5.349095 6.290816 4.199069 4.433519 17 C 4.676113 3.897817 4.628264 2.727754 2.670084 18 H 4.976636 4.042620 4.728350 2.716292 2.233082 19 H 5.654242 4.847190 5.441390 3.795151 3.667521 20 C 3.718303 2.832640 3.376003 2.161609 2.398416 21 H 4.120842 2.965684 3.122449 2.560485 2.485967 22 C 3.310800 2.886336 3.459768 2.703349 3.374603 23 H 3.456705 3.075611 3.304075 3.371833 4.048259 6 7 8 9 10 6 C 0.000000 7 H 1.092905 0.000000 8 C 1.489055 2.251161 0.000000 9 O 2.503454 2.932462 1.220585 0.000000 10 C 2.707257 3.380260 2.889168 3.466899 0.000000 11 H 3.377207 4.059362 3.078806 3.315691 1.100636 12 C 2.163122 2.402330 2.824635 3.366209 1.393023 13 H 2.560792 2.495321 2.948564 3.099777 2.165701 14 C 2.728939 2.665288 3.892905 4.618024 2.495877 15 H 2.728193 2.235565 4.043819 4.718357 3.392365 16 H 3.797793 3.670527 4.840854 5.430549 2.980323 17 C 3.090222 3.337889 4.314492 5.299771 2.892685 18 H 3.245733 3.318100 4.631880 5.684578 3.831532 19 H 4.190078 4.410633 5.349053 6.291099 3.480925 20 C 2.913634 3.611445 3.769784 4.842515 2.394526 21 H 3.665504 4.397580 4.465278 5.608430 3.394282 22 C 3.048709 3.895219 3.400246 4.273665 1.397253 23 H 3.865524 4.818021 3.906483 4.713536 2.171839 11 12 13 14 15 11 H 0.000000 12 C 2.172349 0.000000 13 H 2.506424 1.102354 0.000000 14 C 3.475187 1.490338 2.211882 0.000000 15 H 4.310980 2.151787 2.494242 1.122370 0.000000 16 H 3.820245 2.120190 2.601199 1.126169 1.800922 17 C 3.989137 2.520789 3.511767 1.522960 2.178681 18 H 4.929107 3.288433 4.167901 2.178425 2.289177 19 H 4.513539 3.264448 4.222722 2.169893 2.896596 20 C 3.395340 2.714577 3.805754 2.521254 3.297491 21 H 4.306273 3.806229 4.888552 3.512656 4.179444 22 C 2.171778 2.394399 3.394112 2.890662 3.836717 23 H 2.508746 3.395504 4.306532 3.986708 4.934862 16 17 18 19 20 16 H 0.000000 17 C 2.169880 0.000000 18 H 2.904845 1.122465 0.000000 19 H 2.258952 1.126095 1.800907 0.000000 20 C 3.255774 1.490549 2.151597 2.120821 0.000000 21 H 4.213230 2.211107 2.497532 2.594540 1.102393 22 C 3.466981 2.497662 3.390597 2.990343 1.393014 23 H 4.496984 3.476907 4.310365 3.829753 2.172171 21 22 23 21 H 0.000000 22 C 2.165594 0.000000 23 H 2.505950 1.100637 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 8 0 -2.152794 0.002927 0.218880 2 6 0 -1.467225 -1.137953 -0.243077 3 8 0 -1.950922 -2.217012 0.059331 4 6 0 -0.278126 -0.704864 -1.028288 5 1 0 0.137830 -1.350306 -1.806050 6 6 0 -0.275320 0.703610 -1.027580 7 1 0 0.147660 1.347358 -1.802898 8 6 0 -1.463868 1.141330 -0.244611 9 8 0 -1.944707 2.222144 0.056157 10 6 0 0.839558 0.687913 1.439411 11 1 0 0.337309 1.236767 2.250523 12 6 0 1.298334 1.355157 0.305911 13 1 0 1.143619 2.442033 0.206176 14 6 0 2.402339 0.768030 -0.504991 15 1 0 2.361746 1.162870 -1.554833 16 1 0 3.373657 1.130773 -0.065428 17 6 0 2.401701 -0.754839 -0.521661 18 1 0 2.348059 -1.126132 -1.579580 19 1 0 3.377907 -1.127876 -0.102191 20 6 0 1.306271 -1.359353 0.288482 21 1 0 1.160870 -2.446400 0.176877 22 6 0 0.844760 -0.709305 1.430818 23 1 0 0.348185 -1.271913 2.235980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579359 0.8591233 0.6515012 ********************************************************************** 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 -- -1.55289 -1.45880 -1.44114 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19322 -1.18308 -0.97000 -0.89296 -0.87032 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64369 -0.62922 -0.60027 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55235 -0.54621 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.47998 -0.47295 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03565 -0.02016 0.02867 0.05602 0.06852 Alpha virt. eigenvalues -- 0.06915 0.09388 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14323 0.14624 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16198 0.17503 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23249 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55289 -1.45880 -1.44114 -1.36645 -1.22985 1 1 O 1S 0.47855 -0.30267 0.00054 -0.45845 -0.47567 2 1PX 0.12387 -0.04809 0.00028 -0.09040 0.01487 3 1PY -0.00026 0.00028 0.12204 0.00023 0.00002 4 1PZ -0.08059 0.03886 -0.00015 0.06081 -0.01317 5 2 C 1S 0.36839 -0.16809 -0.33406 0.06004 0.08403 6 1PX -0.02017 0.07783 0.07768 -0.04133 0.17731 7 1PY 0.06974 -0.00001 0.17610 -0.29534 -0.00688 8 1PZ 0.02055 -0.03369 -0.04952 0.02648 -0.12655 9 3 O 1S 0.21619 -0.18861 -0.54569 0.51060 -0.06555 10 1PX 0.03662 -0.01677 -0.07314 0.06209 0.02903 11 1PY 0.09309 -0.06612 -0.15895 0.10003 -0.01959 12 1PZ -0.02113 0.01416 0.04534 -0.03834 -0.02210 13 4 C 1S 0.27780 0.05418 -0.06808 -0.09191 0.49075 14 1PX -0.05554 0.06944 0.03323 0.02340 -0.04125 15 1PY 0.05373 0.01277 0.04516 -0.05780 0.11853 16 1PZ 0.05696 0.00635 -0.02271 -0.00702 -0.00485 17 5 H 1S 0.07380 0.03163 -0.02622 -0.01338 0.15304 18 6 C 1S 0.27781 0.05429 0.06803 -0.09184 0.48992 19 1PX -0.05585 0.06923 -0.03335 0.02360 -0.04193 20 1PY -0.05353 -0.01295 0.04531 0.05776 -0.11881 21 1PZ 0.05690 0.00647 0.02266 -0.00698 -0.00518 22 7 H 1S 0.07379 0.03181 0.02612 -0.01332 0.15248 23 8 C 1S 0.36833 -0.16719 0.33455 0.06027 0.08392 24 1PX -0.02031 0.07762 -0.07735 -0.04056 0.17702 25 1PY -0.06967 0.00019 0.17621 0.29554 0.00628 26 1PZ 0.02067 -0.03352 0.04936 0.02608 -0.12633 27 9 O 1S 0.21609 -0.18719 0.54593 0.51084 -0.06508 28 1PX 0.03637 -0.01640 0.07275 0.06187 0.02903 29 1PY -0.09319 0.06576 -0.15934 -0.10034 0.01941 30 1PZ -0.02098 0.01395 -0.04510 -0.03820 -0.02209 31 10 C 1S 0.16021 0.31957 0.01479 0.04302 -0.13548 32 1PX 0.00418 0.04015 -0.00259 0.00831 -0.02654 33 1PY -0.02397 -0.05013 0.00966 -0.00427 0.02705 34 1PZ -0.04909 -0.08120 -0.00678 -0.00720 0.00069 35 11 H 1S 0.04298 0.07916 0.00760 0.01244 -0.04095 36 12 C 1S 0.16453 0.32406 0.02846 0.04245 -0.06887 37 1PX -0.01288 0.02546 -0.00942 0.00836 -0.04861 38 1PY -0.04576 -0.09023 0.00105 -0.00721 0.02199 39 1PZ 0.00149 0.01937 -0.00146 0.00703 -0.04737 40 13 H 1S 0.04784 0.08495 0.01469 0.01438 -0.01003 41 14 C 1S 0.13052 0.31726 0.00853 0.04607 -0.11058 42 1PX -0.03412 -0.05802 -0.00421 -0.00415 -0.00933 43 1PY -0.01817 -0.04634 0.00468 -0.00622 0.01927 44 1PZ 0.01896 0.04708 0.00162 0.00790 -0.02784 45 15 H 1S 0.04209 0.09569 0.00394 0.01264 -0.02063 46 16 H 1S 0.03764 0.09902 0.00262 0.01611 -0.04700 47 17 C 1S 0.13058 0.31724 -0.00920 0.04587 -0.10804 48 1PX -0.03403 -0.05772 0.00429 -0.00402 -0.01025 49 1PY 0.01774 0.04535 0.00462 0.00615 -0.01996 50 1PZ 0.01946 0.04834 -0.00172 0.00806 -0.02792 51 18 H 1S 0.04232 0.09589 -0.00412 0.01252 -0.01928 52 19 H 1S 0.03756 0.09881 -0.00284 0.01602 -0.04602 53 20 C 1S 0.16439 0.32424 -0.02914 0.04221 -0.06492 54 1PX -0.01314 0.02468 0.00933 0.00830 -0.04841 55 1PY 0.04569 0.09009 0.00076 0.00723 -0.02159 56 1PZ 0.00205 0.02029 0.00126 0.00716 -0.04747 57 21 H 1S 0.04769 0.08511 -0.01468 0.01419 -0.00865 58 22 C 1S 0.16016 0.31964 -0.01593 0.04305 -0.13357 59 1PX 0.00394 0.03964 0.00257 0.00818 -0.02609 60 1PY 0.02464 0.05137 0.00934 0.00441 -0.02838 61 1PZ -0.04877 -0.08065 0.00709 -0.00712 -0.00041 62 23 H 1S 0.04295 0.07919 -0.00796 0.01252 -0.04026 6 7 8 9 10 O O O O O Eigenvalues -- -1.19322 -1.18308 -0.97000 -0.89296 -0.87032 1 1 O 1S 0.04749 0.00243 -0.00019 -0.00061 0.08948 2 1PX -0.00677 -0.00027 -0.00036 0.00030 -0.04816 3 1PY 0.00000 -0.00363 -0.25372 0.00045 0.00045 4 1PZ -0.00566 0.00006 0.00004 -0.00040 0.04017 5 2 C 1S -0.00560 0.03496 0.37212 -0.01308 -0.06586 6 1PX -0.02305 0.05178 0.10151 -0.00068 -0.01350 7 1PY -0.00076 0.02050 0.11123 -0.00042 -0.02231 8 1PZ -0.00372 -0.01592 -0.07114 0.02296 0.02910 9 3 O 1S 0.01502 -0.07509 -0.30070 0.00458 0.02523 10 1PX -0.00504 0.00976 0.05939 0.00101 -0.00563 11 1PY 0.00229 -0.00668 0.09756 -0.00159 -0.01807 12 1PZ -0.00282 -0.00037 -0.04029 0.01109 0.01285 13 4 C 1S 0.00650 0.10672 0.32490 -0.04798 -0.00304 14 1PX 0.01785 0.02412 -0.09871 -0.00556 0.09291 15 1PY 0.00091 -0.06086 -0.16976 0.02687 -0.03619 16 1PZ -0.02778 0.02635 0.04135 0.02362 0.00813 17 5 H 1S 0.02191 0.06146 0.14652 -0.04872 0.02973 18 6 C 1S 0.00785 -0.11046 -0.32468 0.04805 -0.00451 19 1PX 0.01815 -0.02291 0.09774 0.00420 0.09262 20 1PY -0.00018 -0.05992 -0.17018 0.02752 0.03499 21 1PZ -0.02742 -0.02705 -0.04137 -0.02292 0.00881 22 7 H 1S 0.02279 -0.06216 -0.14636 0.04833 0.02850 23 8 C 1S -0.00518 -0.03614 -0.37194 0.01457 -0.06570 24 1PX -0.02231 -0.05391 -0.10130 0.00128 -0.01357 25 1PY 0.00055 0.02089 0.11161 -0.00065 0.02221 26 1PZ -0.00394 0.01689 0.07057 -0.02375 0.02987 27 9 O 1S 0.01398 0.07634 0.30060 -0.00546 0.02486 28 1PX -0.00490 -0.01020 -0.05913 -0.00065 -0.00542 29 1PY -0.00216 -0.00687 0.09773 -0.00196 0.01788 30 1PZ -0.00281 0.00051 0.03999 -0.01147 0.01320 31 10 C 1S -0.42134 -0.24317 0.04228 -0.32057 -0.20786 32 1PX 0.02507 -0.03632 0.02524 0.01110 0.07518 33 1PY 0.09786 -0.14548 0.02579 -0.18600 0.21960 34 1PZ -0.00565 0.09199 -0.00647 0.02445 -0.19043 35 11 H 1S -0.14671 -0.08779 0.01419 -0.17184 -0.12049 36 12 C 1S -0.02358 -0.48215 0.07930 -0.06015 0.39302 37 1PX 0.12549 -0.01750 0.06574 0.18150 -0.01904 38 1PY 0.01895 0.00567 -0.00327 0.00852 0.10811 39 1PZ -0.15999 -0.02159 0.02521 -0.24427 -0.02024 40 13 H 1S -0.00205 -0.18205 0.02025 -0.02046 0.22288 41 14 C 1S 0.43068 -0.24934 0.09433 0.36500 -0.17731 42 1PX 0.02276 0.07138 -0.00277 0.00865 -0.16378 43 1PY -0.08223 -0.12568 0.04524 0.17069 0.16048 44 1PZ -0.03365 -0.05489 0.02117 -0.02393 0.09901 45 15 H 1S 0.16492 -0.09398 0.03059 0.19116 -0.08757 46 16 H 1S 0.15297 -0.09395 0.04673 0.17221 -0.09964 47 17 C 1S 0.42993 0.25221 -0.09326 -0.36386 -0.17994 48 1PX 0.02314 -0.07039 0.00306 -0.00748 -0.16316 49 1PY 0.08330 -0.12635 0.04578 0.17141 -0.16132 50 1PZ -0.03197 0.05325 -0.02036 0.02718 0.09681 51 18 H 1S 0.16452 0.09481 -0.03011 -0.19064 -0.08847 52 19 H 1S 0.15300 0.09520 -0.04615 -0.17180 -0.10122 53 20 C 1S -0.02594 0.48270 -0.08011 0.05823 0.39284 54 1PX 0.12530 0.01819 -0.06535 -0.18021 -0.01979 55 1PY -0.01619 0.00549 -0.00327 0.00477 -0.10808 56 1PZ -0.16079 0.02087 -0.02502 0.24564 -0.02057 57 21 H 1S -0.00289 0.18230 -0.02079 0.01927 0.22297 58 22 C 1S -0.42270 0.24202 -0.04269 0.32101 -0.20663 59 1PX 0.02561 0.03730 -0.02564 -0.00960 0.07636 60 1PY -0.09680 -0.14444 0.02572 -0.18515 -0.21742 61 1PZ -0.00638 -0.09391 0.00692 -0.02596 -0.19330 62 23 H 1S -0.14721 0.08741 -0.01432 0.17212 -0.11977 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66068 -0.64850 1 1 O 1S -0.00020 -0.29245 -0.12320 0.06609 -0.00047 2 1PX 0.00085 0.21558 0.22590 -0.21343 -0.01456 3 1PY 0.52127 -0.00068 -0.00037 0.00096 -0.19336 4 1PZ -0.00062 -0.13537 -0.13060 0.03022 -0.02387 5 2 C 1S -0.16007 0.34157 -0.05955 0.05962 -0.07528 6 1PX 0.26299 0.08365 0.04806 -0.10369 -0.09486 7 1PY -0.15072 0.01891 0.22524 -0.18228 0.14368 8 1PZ -0.18194 -0.04150 -0.00995 -0.02122 0.04620 9 3 O 1S 0.14888 -0.22461 0.19956 -0.16944 0.09488 10 1PX 0.07294 0.10770 -0.13756 0.07282 -0.16192 11 1PY -0.17981 0.16075 -0.21381 0.22467 -0.07930 12 1PZ -0.05390 -0.06178 0.09672 -0.11486 0.09128 13 4 C 1S 0.27157 -0.20033 -0.02922 0.01915 0.05119 14 1PX 0.01336 -0.22898 -0.09497 0.07485 0.08127 15 1PY -0.15801 -0.15567 0.19413 -0.04290 -0.02712 16 1PZ -0.03585 0.19917 0.14162 -0.07519 -0.04540 17 5 H 1S 0.18426 -0.16369 -0.18386 0.06938 0.08198 18 6 C 1S -0.27172 -0.20038 -0.02881 0.01992 -0.04993 19 1PX -0.01494 -0.22883 -0.09593 0.07571 -0.09755 20 1PY -0.15781 0.15638 -0.19368 0.04307 -0.02513 21 1PZ 0.03565 0.19921 0.14091 -0.07587 0.02161 22 7 H 1S -0.18439 -0.16420 -0.18336 0.07056 -0.07493 23 8 C 1S 0.16057 0.34132 -0.05973 0.05928 0.07492 24 1PX -0.26356 0.08398 0.04707 -0.10390 0.07236 25 1PY -0.14987 -0.01911 -0.22551 0.18160 0.14060 26 1PZ 0.18155 -0.04136 -0.00988 -0.02145 -0.08334 27 9 O 1S -0.14912 -0.22442 0.19973 -0.16885 -0.09295 28 1PX -0.07346 0.10739 -0.13742 0.07103 0.14226 29 1PY -0.17967 -0.16085 0.21435 -0.22461 -0.07762 30 1PZ 0.05383 -0.06140 0.09623 -0.11414 -0.11817 31 10 C 1S 0.03205 -0.04127 -0.04250 -0.02407 0.22533 32 1PX 0.01368 0.01450 0.11692 0.13460 -0.03996 33 1PY 0.01774 0.06444 -0.06356 -0.17034 0.11056 34 1PZ 0.00531 -0.03540 -0.17717 -0.19755 0.12600 35 11 H 1S 0.01815 -0.01648 -0.15602 -0.19977 0.21876 36 12 C 1S 0.01530 0.07057 0.00275 -0.02999 -0.22516 37 1PX 0.06127 0.01874 0.05248 0.04082 0.04676 38 1PY -0.01134 0.04161 -0.19133 -0.27412 -0.14171 39 1PZ 0.03430 0.03286 0.05859 -0.00274 0.12410 40 13 H 1S -0.01148 0.05060 -0.13297 -0.19332 -0.21582 41 14 C 1S 0.07210 0.01636 -0.00239 -0.01914 0.18597 42 1PX 0.01624 0.02777 -0.03362 -0.14129 0.16319 43 1PY 0.03273 0.01984 -0.08903 -0.12559 0.06639 44 1PZ 0.01678 0.04782 0.15676 0.11403 -0.04834 45 15 H 1S 0.02052 -0.02523 -0.12958 -0.10680 0.12605 46 16 H 1S 0.04646 0.03493 -0.00138 -0.09207 0.18185 47 17 C 1S -0.07107 0.01823 -0.00321 -0.01920 -0.18655 48 1PX -0.01523 0.02846 -0.03430 -0.14181 -0.14711 49 1PY 0.03319 -0.02176 0.08593 0.12318 0.05531 50 1PZ -0.01599 0.04806 0.15893 0.11613 0.06919 51 18 H 1S -0.02007 -0.02529 -0.13009 -0.10524 -0.13545 52 19 H 1S -0.04552 0.03614 -0.00336 -0.09390 -0.16618 53 20 C 1S -0.01654 0.07114 0.00465 -0.02948 0.22772 54 1PX -0.06115 0.02091 0.05215 0.03862 -0.03176 55 1PY -0.01122 -0.04172 0.19025 0.27423 -0.14995 56 1PZ -0.03395 0.03213 0.06000 -0.00001 -0.11449 57 21 H 1S 0.01076 0.05056 -0.13167 -0.19298 0.22114 58 22 C 1S -0.03181 -0.04160 -0.04389 -0.02465 -0.22214 59 1PX -0.01405 0.01523 0.11691 0.13315 0.05119 60 1PY 0.01797 -0.06369 0.06729 0.17408 0.10653 61 1PZ -0.00461 -0.03617 -0.17715 -0.19592 -0.11540 62 23 H 1S -0.01787 -0.01673 -0.15740 -0.20034 -0.21498 16 17 18 19 20 O O O O O Eigenvalues -- -0.64369 -0.62922 -0.60027 -0.58564 -0.57161 1 1 O 1S 0.01162 -0.00037 0.14739 -0.17917 0.01895 2 1PX 0.24301 -0.00097 -0.12910 0.18960 0.08475 3 1PY -0.01200 -0.27518 0.00006 -0.00025 0.00034 4 1PZ 0.43989 -0.00242 0.32100 -0.04331 0.13348 5 2 C 1S 0.00288 -0.09147 -0.03706 0.02487 0.00791 6 1PX 0.18809 -0.05271 0.14496 -0.24570 0.08654 7 1PY -0.02906 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0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861061 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140011 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909805 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900647 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909944 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900569 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.083217 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861416 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150193 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847224 Mulliken charges: 1 1 O -0.258681 2 C 0.321039 3 O -0.265241 4 C -0.206595 5 H 0.173302 6 C -0.207278 7 H 0.173308 8 C 0.321242 9 O -0.265451 10 C -0.150739 11 H 0.152802 12 C -0.083585 13 H 0.138939 14 C -0.140011 15 H 0.090195 16 H 0.099353 17 C -0.140036 18 H 0.090056 19 H 0.099431 20 C -0.083217 21 H 0.138584 22 C -0.150193 23 H 0.152776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258681 2 C 0.321039 3 O -0.265241 4 C -0.033292 6 C -0.033970 8 C 0.321242 9 O -0.265451 10 C 0.002063 12 C 0.055354 14 C 0.049537 17 C 0.049451 20 C 0.055367 22 C 0.002583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8544 Y= -0.0140 Z= -1.9299 Tot= 6.1643 N-N= 4.687029198934D+02 E-N=-8.396071209121D+02 KE=-4.711877966214D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552886 -1.375601 2 O -1.458800 -1.329193 3 O -1.441144 -1.216403 4 O -1.366452 -1.144907 5 O -1.229853 -1.107357 6 O -1.193216 -1.116166 7 O -1.183081 -1.103192 8 O -0.970002 -0.881507 9 O -0.892962 -0.838939 10 O -0.870325 -0.818089 11 O -0.832184 -0.756449 12 O -0.810505 -0.750130 13 O -0.680801 -0.643611 14 O -0.660685 -0.628208 15 O -0.648497 -0.641863 16 O -0.643693 -0.595546 17 O -0.629221 -0.596567 18 O -0.600272 -0.573483 19 O -0.585642 -0.525039 20 O -0.571610 -0.501770 21 O -0.552354 -0.517264 22 O -0.546213 -0.516048 23 O -0.540534 -0.510703 24 O -0.529749 -0.515280 25 O -0.525064 -0.510290 26 O -0.479984 -0.467942 27 O -0.472955 -0.496399 28 O -0.458317 -0.447363 29 O -0.452963 -0.426385 30 O -0.445669 -0.441787 31 O -0.429009 -0.393989 32 O -0.423344 -0.394622 33 O -0.368433 -0.388057 34 O -0.345053 -0.389238 35 V -0.035654 -0.295875 36 V -0.020156 -0.298262 37 V 0.028675 -0.261651 38 V 0.056019 -0.225901 39 V 0.068516 -0.247439 40 V 0.069151 -0.244453 41 V 0.093884 -0.254685 42 V 0.106605 -0.209049 43 V 0.114140 -0.243326 44 V 0.116286 -0.246678 45 V 0.117534 -0.282099 46 V 0.128181 -0.301966 47 V 0.134130 -0.287925 48 V 0.138219 -0.203820 49 V 0.141643 -0.219002 50 V 0.143225 -0.266454 51 V 0.146244 -0.265052 52 V 0.150763 -0.270660 53 V 0.152057 -0.239398 54 V 0.155395 -0.249312 55 V 0.158262 -0.245583 56 V 0.161977 -0.216473 57 V 0.175027 -0.214954 58 V 0.183431 -0.171045 59 V 0.191504 -0.191191 60 V 0.197712 -0.109609 61 V 0.229124 -0.078773 62 V 0.232485 -0.087508 Total kinetic energy from orbitals=-4.711877966214D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RAM1|ZDO|C10H10O3|AM5713|04-Feb-201 6|0||# opt=(calcfc,qst2,noeigen) freq am1 geom=connectivity gfprint in tegral=grid=ultrafine pop=full||Endo_TS_QST2_AM1||0,1|O,-2.3473040239, 1.0205353516,-2.9358946337|C,-2.648432891,1.6476973134,-1.7107398034|O ,-3.1566882754,2.7550916641,-1.7824011557|C,-2.2575481516,0.7435690384 ,-0.593672095|H,-2.7578987353,0.8115022007,0.3756390236|C,-1.728324268 8,-0.4246759162,-1.1758507708|H,-1.7402218094,-1.4254839233,-0.7368929 318|C,-1.7945696992,-0.2441950633,-2.6524424034|O,-1.4940246488,-0.929 6499191,-3.6166270731|C,0.6383047767,0.8403972351,-1.5334813871|H,1.06 99900932,0.8791209713,-2.5451862884|C,0.416710444,-0.3804235691,-0.900 2317439|H,0.6575556685,-1.3222428466,-1.4199956444|C,0.3543575658,-0.4 443265634,0.5874295147|H,-0.2310502228,-1.345801775,0.9104695722|H,1.4 052370418,-0.5953890581,0.9630473122|C,-0.2270365486,0.8098223608,1.22 65687602|H,-1.1128389372,0.5406682594,1.8612643235|H,0.5381413272,1.25 7588535,1.9209008913|C,-0.605564395,1.860993828,0.2399124383|H,-1.1801 191556,2.7150906578,0.6344692589|C,0.1130839953,1.9942060652,-0.945957 0854|H,0.1285409203,2.9511074133,-1.4895577188||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0515011|RMSD=8.703e-009|RMSF=2.924e-005|Dipole=0.95 43628,-0.6316409,2.1382178|PG=C01 [X(C10H10O3)]||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 14:33:32 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=1,24=100,25=1,41=700000,70=2,71=2,75=-5,116=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_AM1.chk" ---------------- Endo_TS_QST2_AM1 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-2.3473040239,1.0205353516,-2.9358946337 C,0,-2.648432891,1.6476973134,-1.7107398034 O,0,-3.1566882754,2.7550916641,-1.7824011557 C,0,-2.2575481516,0.7435690384,-0.593672095 H,0,-2.7578987353,0.8115022007,0.3756390236 C,0,-1.7283242688,-0.4246759162,-1.1758507708 H,0,-1.7402218094,-1.4254839233,-0.7368929318 C,0,-1.7945696992,-0.2441950633,-2.6524424034 O,0,-1.4940246488,-0.9296499191,-3.6166270731 C,0,0.6383047767,0.8403972351,-1.5334813871 H,0,1.0699900932,0.8791209713,-2.5451862884 C,0,0.416710444,-0.3804235691,-0.9002317439 H,0,0.6575556685,-1.3222428466,-1.4199956444 C,0,0.3543575658,-0.4443265634,0.5874295147 H,0,-0.2310502228,-1.345801775,0.9104695722 H,0,1.4052370418,-0.5953890581,0.9630473122 C,0,-0.2270365486,0.8098223608,1.2265687602 H,0,-1.1128389372,0.5406682594,1.8612643235 H,0,0.5381413272,1.257588535,1.9209008913 C,0,-0.605564395,1.860993828,0.2399124383 H,0,-1.1801191556,2.7150906578,0.6344692589 C,0,0.1130839953,1.9942060652,-0.9459570854 H,0,0.1285409203,2.9511074133,-1.4895577188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.409 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4893 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(4,20) 2.1616 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4891 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.1631 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.2356 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.2206 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1006 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.393 calculate D2E/DX2 analytically ! ! R15 R(10,22) 1.3973 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.4903 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1224 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.523 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1225 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4905 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.1024 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.393 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.1006 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 107.9666 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 116.2196 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 109.0201 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 134.7579 calculate D2E/DX2 analytically ! ! A5 A(2,4,5) 120.4854 calculate D2E/DX2 analytically ! ! A6 A(2,4,6) 106.985 calculate D2E/DX2 analytically ! ! A7 A(2,4,20) 100.137 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 126.1678 calculate D2E/DX2 analytically ! ! A9 A(5,4,20) 88.6092 calculate D2E/DX2 analytically ! ! A10 A(6,4,20) 107.5184 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 126.1171 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 107.0156 calculate D2E/DX2 analytically ! ! A13 A(4,6,12) 107.6358 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.5831 calculate D2E/DX2 analytically ! ! A15 A(7,6,12) 88.7596 calculate D2E/DX2 analytically ! ! A16 A(8,6,12) 99.6708 calculate D2E/DX2 analytically ! ! A17 A(6,7,15) 104.8315 calculate D2E/DX2 analytically ! ! A18 A(1,8,6) 109.0095 calculate D2E/DX2 analytically ! ! A19 A(1,8,9) 116.2152 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 134.7734 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 120.7359 calculate D2E/DX2 analytically ! ! A22 A(11,10,22) 120.324 calculate D2E/DX2 analytically ! ! A23 A(12,10,22) 118.2128 calculate D2E/DX2 analytically ! ! A24 A(6,12,10) 96.7623 calculate D2E/DX2 analytically ! ! A25 A(6,12,13) 97.9958 calculate D2E/DX2 analytically ! ! A26 A(6,12,14) 94.8658 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 119.9776 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 119.868 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 116.3059 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 110.0942 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 107.4364 calculate D2E/DX2 analytically ! ! A32 A(12,14,17) 113.5517 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 106.4378 calculate D2E/DX2 analytically ! ! A34 A(15,14,17) 109.9693 calculate D2E/DX2 analytically ! ! A35 A(16,14,17) 109.0697 calculate D2E/DX2 analytically ! ! A36 A(7,15,14) 99.7089 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 109.9439 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 109.075 calculate D2E/DX2 analytically ! ! A39 A(14,17,20) 113.5718 calculate D2E/DX2 analytically ! ! A40 A(18,17,19) 106.4352 calculate D2E/DX2 analytically ! ! A41 A(18,17,20) 110.0591 calculate D2E/DX2 analytically ! ! A42 A(19,17,20) 107.4748 calculate D2E/DX2 analytically ! ! A43 A(4,20,17) 94.8637 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 98.0604 calculate D2E/DX2 analytically ! ! A45 A(4,20,22) 96.6275 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 116.2204 calculate D2E/DX2 analytically ! ! A47 A(17,20,22) 119.9958 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 119.9653 calculate D2E/DX2 analytically ! ! A49 A(10,22,20) 118.2236 calculate D2E/DX2 analytically ! ! A50 A(10,22,23) 120.3297 calculate D2E/DX2 analytically ! ! A51 A(20,22,23) 120.7197 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -179.005 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,4) 0.5155 calculate D2E/DX2 analytically ! ! D3 D(2,1,8,6) -0.5881 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,9) 178.9876 calculate D2E/DX2 analytically ! ! D5 D(1,2,4,5) -153.8616 calculate D2E/DX2 analytically ! ! D6 D(1,2,4,6) -0.241 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,20) 111.7427 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 25.5326 calculate D2E/DX2 analytically ! ! D9 D(3,2,4,6) 179.1532 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,20) -68.8631 calculate D2E/DX2 analytically ! ! D11 D(2,4,6,7) -151.9967 calculate D2E/DX2 analytically ! ! D12 D(2,4,6,8) -0.1163 calculate D2E/DX2 analytically ! ! D13 D(2,4,6,12) 106.2412 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,7) -0.3098 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,8) 151.5706 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,12) -102.0719 calculate D2E/DX2 analytically ! ! D17 D(20,4,6,7) 101.1816 calculate D2E/DX2 analytically ! ! D18 D(20,4,6,8) -106.9379 calculate D2E/DX2 analytically ! ! D19 D(20,4,6,12) -0.5805 calculate D2E/DX2 analytically ! ! D20 D(2,4,20,17) -174.5082 calculate D2E/DX2 analytically ! ! D21 D(2,4,20,21) 68.1113 calculate D2E/DX2 analytically ! ! D22 D(2,4,20,22) -53.5103 calculate D2E/DX2 analytically ! ! D23 D(5,4,20,17) 64.7497 calculate D2E/DX2 analytically ! ! D24 D(5,4,20,21) -52.6308 calculate D2E/DX2 analytically ! ! D25 D(5,4,20,22) -174.2524 calculate D2E/DX2 analytically ! ! D26 D(6,4,20,17) -62.9391 calculate D2E/DX2 analytically ! ! D27 D(6,4,20,21) 179.6804 calculate D2E/DX2 analytically ! ! D28 D(6,4,20,22) 58.0588 calculate D2E/DX2 analytically ! ! D29 D(4,6,7,15) -72.7647 calculate D2E/DX2 analytically ! ! D30 D(8,6,7,15) 138.803 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,1) 0.4376 calculate D2E/DX2 analytically ! ! D32 D(4,6,8,9) -179.0262 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,1) 154.1898 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -25.274 calculate D2E/DX2 analytically ! ! D35 D(12,6,8,1) -111.4973 calculate D2E/DX2 analytically ! ! D36 D(12,6,8,9) 69.0389 calculate D2E/DX2 analytically ! ! D37 D(4,6,12,10) -57.0376 calculate D2E/DX2 analytically ! ! D38 D(4,6,12,13) -178.6895 calculate D2E/DX2 analytically ! ! D39 D(4,6,12,14) 63.853 calculate D2E/DX2 analytically ! ! D40 D(7,6,12,10) 175.245 calculate D2E/DX2 analytically ! ! D41 D(7,6,12,13) 53.5931 calculate D2E/DX2 analytically ! ! D42 D(7,6,12,14) -63.8645 calculate D2E/DX2 analytically ! ! D43 D(8,6,12,10) 54.4109 calculate D2E/DX2 analytically ! ! D44 D(8,6,12,13) -67.241 calculate D2E/DX2 analytically ! ! D45 D(8,6,12,14) 175.3014 calculate D2E/DX2 analytically ! ! D46 D(6,7,15,14) -19.1787 calculate D2E/DX2 analytically ! ! D47 D(11,10,12,6) -104.4057 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,13) -1.1025 calculate D2E/DX2 analytically ! ! D49 D(11,10,12,14) 156.0043 calculate D2E/DX2 analytically ! ! D50 D(22,10,12,6) 65.8547 calculate D2E/DX2 analytically ! ! D51 D(22,10,12,13) 169.158 calculate D2E/DX2 analytically ! ! D52 D(22,10,12,14) -33.7353 calculate D2E/DX2 analytically ! ! D53 D(11,10,22,20) 170.1953 calculate D2E/DX2 analytically ! ! D54 D(11,10,22,23) -0.1069 calculate D2E/DX2 analytically ! ! D55 D(12,10,22,20) -0.1067 calculate D2E/DX2 analytically ! ! D56 D(12,10,22,23) -170.409 calculate D2E/DX2 analytically ! ! D57 D(6,12,14,15) 55.7886 calculate D2E/DX2 analytically ! ! D58 D(6,12,14,16) 171.3024 calculate D2E/DX2 analytically ! ! D59 D(6,12,14,17) -68.002 calculate D2E/DX2 analytically ! ! D60 D(10,12,14,15) 156.4594 calculate D2E/DX2 analytically ! ! D61 D(10,12,14,16) -88.0267 calculate D2E/DX2 analytically ! ! D62 D(10,12,14,17) 32.6688 calculate D2E/DX2 analytically ! ! D63 D(13,12,14,15) -45.6206 calculate D2E/DX2 analytically ! ! D64 D(13,12,14,16) 69.8932 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,17) -169.4112 calculate D2E/DX2 analytically ! ! D66 D(12,14,15,7) -34.4062 calculate D2E/DX2 analytically ! ! D67 D(16,14,15,7) -150.5484 calculate D2E/DX2 analytically ! ! D68 D(17,14,15,7) 91.4409 calculate D2E/DX2 analytically ! ! D69 D(12,14,17,18) 123.1672 calculate D2E/DX2 analytically ! ! D70 D(12,14,17,19) -120.477 calculate D2E/DX2 analytically ! ! D71 D(12,14,17,20) -0.6405 calculate D2E/DX2 analytically ! ! D72 D(15,14,17,18) -0.6913 calculate D2E/DX2 analytically ! ! D73 D(15,14,17,19) 115.6644 calculate D2E/DX2 analytically ! ! D74 D(15,14,17,20) -124.499 calculate D2E/DX2 analytically ! ! D75 D(16,14,17,18) -117.0616 calculate D2E/DX2 analytically ! ! D76 D(16,14,17,19) -0.7058 calculate D2E/DX2 analytically ! ! D77 D(16,14,17,20) 119.1307 calculate D2E/DX2 analytically ! ! D78 D(14,17,20,4) 68.838 calculate D2E/DX2 analytically ! ! D79 D(14,17,20,21) 170.3033 calculate D2E/DX2 analytically ! ! D80 D(14,17,20,22) -31.6986 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,4) -54.9069 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,21) 46.5583 calculate D2E/DX2 analytically ! ! D83 D(18,17,20,22) -155.4436 calculate D2E/DX2 analytically ! ! D84 D(19,17,20,4) -170.4206 calculate D2E/DX2 analytically ! ! D85 D(19,17,20,21) -68.9553 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,22) 89.0428 calculate D2E/DX2 analytically ! ! D87 D(4,20,22,10) -65.975 calculate D2E/DX2 analytically ! ! D88 D(4,20,22,23) 104.2879 calculate D2E/DX2 analytically ! ! D89 D(17,20,22,10) 33.5587 calculate D2E/DX2 analytically ! ! D90 D(17,20,22,23) -156.1784 calculate D2E/DX2 analytically ! ! D91 D(21,20,22,10) -169.2679 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,23) 0.9949 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 8 0 -2.347304 1.020535 -2.935895 2 6 0 -2.648433 1.647697 -1.710740 3 8 0 -3.156688 2.755092 -1.782401 4 6 0 -2.257548 0.743569 -0.593672 5 1 0 -2.757899 0.811502 0.375639 6 6 0 -1.728324 -0.424676 -1.175851 7 1 0 -1.740222 -1.425484 -0.736893 8 6 0 -1.794570 -0.244195 -2.652442 9 8 0 -1.494025 -0.929650 -3.616627 10 6 0 0.638305 0.840397 -1.533481 11 1 0 1.069990 0.879121 -2.545186 12 6 0 0.416710 -0.380424 -0.900232 13 1 0 0.657556 -1.322243 -1.419996 14 6 0 0.354358 -0.444327 0.587430 15 1 0 -0.231050 -1.345802 0.910470 16 1 0 1.405237 -0.595389 0.963047 17 6 0 -0.227037 0.809822 1.226569 18 1 0 -1.112839 0.540668 1.861264 19 1 0 0.538141 1.257589 1.920901 20 6 0 -0.605564 1.860994 0.239912 21 1 0 -1.180119 2.715091 0.634469 22 6 0 0.113084 1.994206 -0.945957 23 1 0 0.128541 2.951107 -1.489558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.408906 0.000000 3 O 2.234801 1.220566 0.000000 4 C 2.360248 1.489322 2.503548 0.000000 5 H 3.343432 2.250374 2.931503 1.092945 0.000000 6 C 2.359984 2.329686 3.538227 1.408477 2.235012 7 H 3.344722 3.349279 4.536152 2.234486 2.697684 8 C 1.409043 2.279286 3.407060 2.329927 3.348399 9 O 2.234884 3.407020 4.439162 3.538486 4.535105 10 C 3.303494 3.389070 4.257932 3.046076 3.896123 11 H 3.442463 3.887632 4.686781 3.859960 4.815447 12 C 3.707612 3.763682 4.835169 2.917019 3.623076 13 H 4.100700 4.453609 5.595038 3.667181 4.409365 14 C 4.675319 4.321446 5.308467 3.102926 3.362752 15 H 4.987244 4.655697 5.712113 3.276371 3.365259 16 H 5.647524 5.349095 6.290816 4.199069 4.433519 17 C 4.676113 3.897817 4.628264 2.727754 2.670084 18 H 4.976636 4.042620 4.728350 2.716292 2.233082 19 H 5.654242 4.847190 5.441390 3.795151 3.667521 20 C 3.718303 2.832640 3.376003 2.161609 2.398416 21 H 4.120842 2.965684 3.122449 2.560485 2.485967 22 C 3.310800 2.886336 3.459768 2.703349 3.374603 23 H 3.456705 3.075611 3.304075 3.371833 4.048259 6 7 8 9 10 6 C 0.000000 7 H 1.092905 0.000000 8 C 1.489055 2.251161 0.000000 9 O 2.503454 2.932462 1.220585 0.000000 10 C 2.707257 3.380260 2.889168 3.466899 0.000000 11 H 3.377207 4.059362 3.078806 3.315691 1.100636 12 C 2.163122 2.402330 2.824635 3.366209 1.393023 13 H 2.560792 2.495321 2.948564 3.099777 2.165701 14 C 2.728939 2.665288 3.892905 4.618024 2.495877 15 H 2.728193 2.235565 4.043819 4.718357 3.392365 16 H 3.797793 3.670527 4.840854 5.430549 2.980323 17 C 3.090222 3.337889 4.314492 5.299771 2.892685 18 H 3.245733 3.318100 4.631880 5.684578 3.831532 19 H 4.190078 4.410633 5.349053 6.291099 3.480925 20 C 2.913634 3.611445 3.769784 4.842515 2.394526 21 H 3.665504 4.397580 4.465278 5.608430 3.394282 22 C 3.048709 3.895219 3.400246 4.273665 1.397253 23 H 3.865524 4.818021 3.906483 4.713536 2.171839 11 12 13 14 15 11 H 0.000000 12 C 2.172349 0.000000 13 H 2.506424 1.102354 0.000000 14 C 3.475187 1.490338 2.211882 0.000000 15 H 4.310980 2.151787 2.494242 1.122370 0.000000 16 H 3.820245 2.120190 2.601199 1.126169 1.800922 17 C 3.989137 2.520789 3.511767 1.522960 2.178681 18 H 4.929107 3.288433 4.167901 2.178425 2.289177 19 H 4.513539 3.264448 4.222722 2.169893 2.896596 20 C 3.395340 2.714577 3.805754 2.521254 3.297491 21 H 4.306273 3.806229 4.888552 3.512656 4.179444 22 C 2.171778 2.394399 3.394112 2.890662 3.836717 23 H 2.508746 3.395504 4.306532 3.986708 4.934862 16 17 18 19 20 16 H 0.000000 17 C 2.169880 0.000000 18 H 2.904845 1.122465 0.000000 19 H 2.258952 1.126095 1.800907 0.000000 20 C 3.255774 1.490549 2.151597 2.120821 0.000000 21 H 4.213230 2.211107 2.497532 2.594540 1.102393 22 C 3.466981 2.497662 3.390597 2.990343 1.393014 23 H 4.496984 3.476907 4.310365 3.829753 2.172171 21 22 23 21 H 0.000000 22 C 2.165594 0.000000 23 H 2.505950 1.100637 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 8 0 -2.152794 0.002927 0.218880 2 6 0 -1.467225 -1.137953 -0.243077 3 8 0 -1.950922 -2.217012 0.059331 4 6 0 -0.278126 -0.704864 -1.028288 5 1 0 0.137830 -1.350306 -1.806050 6 6 0 -0.275320 0.703610 -1.027580 7 1 0 0.147660 1.347358 -1.802898 8 6 0 -1.463868 1.141330 -0.244611 9 8 0 -1.944707 2.222144 0.056157 10 6 0 0.839558 0.687913 1.439411 11 1 0 0.337309 1.236767 2.250523 12 6 0 1.298334 1.355157 0.305911 13 1 0 1.143619 2.442033 0.206176 14 6 0 2.402339 0.768030 -0.504991 15 1 0 2.361746 1.162870 -1.554833 16 1 0 3.373657 1.130773 -0.065428 17 6 0 2.401701 -0.754839 -0.521661 18 1 0 2.348059 -1.126132 -1.579580 19 1 0 3.377907 -1.127876 -0.102191 20 6 0 1.306271 -1.359353 0.288482 21 1 0 1.160870 -2.446400 0.176877 22 6 0 0.844760 -0.709305 1.430818 23 1 0 0.348185 -1.271913 2.235980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579359 0.8591233 0.6515012 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -4.068190812056 0.005530707200 0.413622916784 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.772653466906 -2.150419687435 -0.459348144286 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O3 Shell 3 SP 6 bf 9 - 12 -3.686708634541 -4.189545371883 0.112118952418 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.525582419017 -1.331999166551 -1.943182305672 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.260461388168 -2.551708787712 -3.412939592950 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -0.520279516549 1.329630165740 -1.941844008868 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 22 - 22 0.279036261154 2.546138416994 -3.406983093529 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.766310309580 2.156800251105 -0.462248591137 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -3.674963810812 4.199243919278 0.106121225199 0.2637632524D+02 -0.9737395526D-02 -0.8104943356D-02 0.7595038780D+01 -0.7265876782D-01 -0.1715478915D-01 0.2987318908D+01 -0.1716155198D+00 0.7369785762D-01 0.1365306273D+01 0.1289776243D+00 0.3965149986D+00 0.6794665242D+00 0.7288614510D+00 0.4978084880D+00 0.3489482278D+00 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 31 - 34 1.586534954753 1.299966273132 2.720092728335 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 0.637421808686 2.337151366439 4.252872588404 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 36 - 39 2.453496174288 2.560874806575 0.578088002190 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 40 - 40 2.161127280160 4.614773835684 0.389615667188 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 4.539763065275 1.451365801455 -0.954295482518 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 45 - 45 4.463053552500 2.197506271681 -2.938209038617 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 46 - 46 6.375287137092 2.136851970641 -0.123641808519 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 4.538557645838 -1.426439135707 -0.985796528034 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 4.437189067142 -2.128081163441 -2.984973460906 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 6.383319064237 -2.131375883829 -0.193113129091 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 2.468494183692 -2.568804021033 0.545151293311 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 2.193726849886 -4.623026409598 0.334248382615 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 1.596364520875 -1.340391374231 2.703854391801 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 0.657974654247 -2.403567131929 4.225390599468 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 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 468.7029198934 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Endo\Endo_TS_QST2_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) = -0.515010593730E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.70D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.39D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.72D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=9.93D-09 Max=1.22D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=1.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.91 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 -- -1.55289 -1.45880 -1.44114 -1.36645 -1.22985 Alpha occ. eigenvalues -- -1.19322 -1.18308 -0.97000 -0.89296 -0.87032 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66068 -0.64850 Alpha occ. eigenvalues -- -0.64369 -0.62922 -0.60027 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55235 -0.54621 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.47998 -0.47295 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03565 -0.02016 0.02867 0.05602 0.06852 Alpha virt. eigenvalues -- 0.06915 0.09388 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12818 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14323 0.14624 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16198 0.17503 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23249 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55289 -1.45880 -1.44114 -1.36645 -1.22985 1 1 O 1S 0.47855 -0.30267 0.00054 -0.45845 -0.47567 2 1PX 0.12387 -0.04809 0.00028 -0.09040 0.01487 3 1PY -0.00026 0.00028 0.12204 0.00023 0.00002 4 1PZ -0.08059 0.03886 -0.00015 0.06081 -0.01317 5 2 C 1S 0.36839 -0.16809 -0.33406 0.06004 0.08403 6 1PX -0.02017 0.07783 0.07768 -0.04133 0.17731 7 1PY 0.06974 -0.00001 0.17610 -0.29534 -0.00688 8 1PZ 0.02055 -0.03369 -0.04952 0.02648 -0.12655 9 3 O 1S 0.21619 -0.18861 -0.54569 0.51060 -0.06555 10 1PX 0.03662 -0.01677 -0.07314 0.06209 0.02903 11 1PY 0.09309 -0.06612 -0.15895 0.10003 -0.01959 12 1PZ -0.02113 0.01416 0.04534 -0.03834 -0.02210 13 4 C 1S 0.27780 0.05418 -0.06808 -0.09191 0.49075 14 1PX -0.05554 0.06944 0.03323 0.02340 -0.04125 15 1PY 0.05373 0.01277 0.04516 -0.05780 0.11853 16 1PZ 0.05696 0.00635 -0.02271 -0.00702 -0.00485 17 5 H 1S 0.07380 0.03163 -0.02622 -0.01338 0.15304 18 6 C 1S 0.27781 0.05429 0.06803 -0.09184 0.48992 19 1PX -0.05585 0.06923 -0.03335 0.02360 -0.04193 20 1PY -0.05353 -0.01295 0.04531 0.05776 -0.11881 21 1PZ 0.05690 0.00647 0.02266 -0.00698 -0.00518 22 7 H 1S 0.07379 0.03181 0.02612 -0.01332 0.15248 23 8 C 1S 0.36833 -0.16719 0.33455 0.06027 0.08392 24 1PX -0.02031 0.07762 -0.07735 -0.04056 0.17702 25 1PY -0.06967 0.00019 0.17621 0.29554 0.00628 26 1PZ 0.02067 -0.03352 0.04936 0.02608 -0.12633 27 9 O 1S 0.21609 -0.18719 0.54593 0.51084 -0.06508 28 1PX 0.03637 -0.01640 0.07275 0.06187 0.02903 29 1PY -0.09319 0.06576 -0.15934 -0.10034 0.01941 30 1PZ -0.02098 0.01395 -0.04510 -0.03820 -0.02209 31 10 C 1S 0.16021 0.31957 0.01479 0.04302 -0.13548 32 1PX 0.00418 0.04015 -0.00259 0.00831 -0.02654 33 1PY -0.02397 -0.05013 0.00966 -0.00427 0.02705 34 1PZ -0.04909 -0.08120 -0.00678 -0.00720 0.00069 35 11 H 1S 0.04298 0.07916 0.00760 0.01244 -0.04095 36 12 C 1S 0.16453 0.32406 0.02846 0.04245 -0.06887 37 1PX -0.01288 0.02546 -0.00942 0.00836 -0.04861 38 1PY -0.04576 -0.09023 0.00105 -0.00721 0.02199 39 1PZ 0.00149 0.01937 -0.00146 0.00703 -0.04737 40 13 H 1S 0.04784 0.08495 0.01469 0.01438 -0.01003 41 14 C 1S 0.13052 0.31726 0.00853 0.04607 -0.11058 42 1PX -0.03412 -0.05802 -0.00421 -0.00415 -0.00933 43 1PY -0.01817 -0.04634 0.00468 -0.00622 0.01927 44 1PZ 0.01896 0.04708 0.00162 0.00790 -0.02784 45 15 H 1S 0.04209 0.09569 0.00394 0.01264 -0.02063 46 16 H 1S 0.03764 0.09902 0.00262 0.01611 -0.04700 47 17 C 1S 0.13058 0.31724 -0.00920 0.04587 -0.10804 48 1PX -0.03403 -0.05772 0.00429 -0.00402 -0.01025 49 1PY 0.01774 0.04535 0.00462 0.00615 -0.01996 50 1PZ 0.01946 0.04834 -0.00172 0.00806 -0.02792 51 18 H 1S 0.04232 0.09589 -0.00412 0.01252 -0.01928 52 19 H 1S 0.03756 0.09881 -0.00284 0.01602 -0.04602 53 20 C 1S 0.16439 0.32424 -0.02914 0.04221 -0.06492 54 1PX -0.01314 0.02468 0.00933 0.00830 -0.04841 55 1PY 0.04569 0.09009 0.00076 0.00723 -0.02159 56 1PZ 0.00205 0.02029 0.00126 0.00716 -0.04747 57 21 H 1S 0.04769 0.08511 -0.01468 0.01419 -0.00865 58 22 C 1S 0.16016 0.31964 -0.01593 0.04305 -0.13357 59 1PX 0.00394 0.03964 0.00257 0.00818 -0.02609 60 1PY 0.02464 0.05137 0.00934 0.00441 -0.02838 61 1PZ -0.04877 -0.08065 0.00709 -0.00712 -0.00041 62 23 H 1S 0.04295 0.07919 -0.00796 0.01252 -0.04026 6 7 8 9 10 O O O O O Eigenvalues -- -1.19322 -1.18308 -0.97000 -0.89296 -0.87032 1 1 O 1S 0.04749 0.00243 -0.00019 -0.00061 0.08948 2 1PX -0.00677 -0.00027 -0.00036 0.00030 -0.04816 3 1PY 0.00000 -0.00363 -0.25372 0.00045 0.00045 4 1PZ -0.00566 0.00006 0.00004 -0.00040 0.04017 5 2 C 1S -0.00560 0.03496 0.37212 -0.01308 -0.06586 6 1PX -0.02305 0.05178 0.10151 -0.00068 -0.01350 7 1PY -0.00076 0.02050 0.11123 -0.00042 -0.02231 8 1PZ -0.00372 -0.01592 -0.07114 0.02296 0.02910 9 3 O 1S 0.01502 -0.07509 -0.30070 0.00458 0.02523 10 1PX -0.00504 0.00976 0.05939 0.00101 -0.00563 11 1PY 0.00229 -0.00668 0.09756 -0.00159 -0.01807 12 1PZ -0.00282 -0.00037 -0.04029 0.01109 0.01285 13 4 C 1S 0.00650 0.10672 0.32490 -0.04798 -0.00304 14 1PX 0.01785 0.02412 -0.09871 -0.00556 0.09291 15 1PY 0.00091 -0.06086 -0.16976 0.02687 -0.03619 16 1PZ -0.02778 0.02635 0.04135 0.02362 0.00813 17 5 H 1S 0.02191 0.06146 0.14652 -0.04872 0.02973 18 6 C 1S 0.00785 -0.11046 -0.32468 0.04805 -0.00451 19 1PX 0.01815 -0.02291 0.09774 0.00420 0.09262 20 1PY -0.00018 -0.05992 -0.17018 0.02752 0.03499 21 1PZ -0.02742 -0.02705 -0.04137 -0.02292 0.00881 22 7 H 1S 0.02279 -0.06216 -0.14636 0.04833 0.02850 23 8 C 1S -0.00518 -0.03614 -0.37194 0.01457 -0.06570 24 1PX -0.02231 -0.05391 -0.10130 0.00128 -0.01357 25 1PY 0.00055 0.02089 0.11161 -0.00065 0.02221 26 1PZ -0.00394 0.01689 0.07057 -0.02375 0.02987 27 9 O 1S 0.01398 0.07634 0.30060 -0.00546 0.02486 28 1PX -0.00490 -0.01020 -0.05913 -0.00065 -0.00542 29 1PY -0.00216 -0.00687 0.09773 -0.00196 0.01788 30 1PZ -0.00281 0.00051 0.03999 -0.01147 0.01320 31 10 C 1S -0.42134 -0.24317 0.04228 -0.32057 -0.20786 32 1PX 0.02507 -0.03632 0.02524 0.01110 0.07518 33 1PY 0.09786 -0.14548 0.02579 -0.18600 0.21960 34 1PZ -0.00565 0.09199 -0.00647 0.02445 -0.19043 35 11 H 1S -0.14671 -0.08779 0.01419 -0.17184 -0.12049 36 12 C 1S -0.02358 -0.48215 0.07930 -0.06015 0.39302 37 1PX 0.12549 -0.01750 0.06574 0.18150 -0.01904 38 1PY 0.01895 0.00567 -0.00327 0.00852 0.10811 39 1PZ -0.15999 -0.02159 0.02521 -0.24427 -0.02024 40 13 H 1S -0.00205 -0.18205 0.02025 -0.02046 0.22288 41 14 C 1S 0.43068 -0.24934 0.09433 0.36500 -0.17731 42 1PX 0.02276 0.07138 -0.00277 0.00865 -0.16378 43 1PY -0.08223 -0.12568 0.04524 0.17069 0.16048 44 1PZ -0.03365 -0.05489 0.02117 -0.02393 0.09901 45 15 H 1S 0.16492 -0.09398 0.03059 0.19116 -0.08757 46 16 H 1S 0.15297 -0.09395 0.04673 0.17221 -0.09964 47 17 C 1S 0.42993 0.25221 -0.09326 -0.36386 -0.17994 48 1PX 0.02314 -0.07039 0.00306 -0.00748 -0.16316 49 1PY 0.08330 -0.12635 0.04578 0.17141 -0.16132 50 1PZ -0.03197 0.05325 -0.02036 0.02718 0.09681 51 18 H 1S 0.16452 0.09481 -0.03011 -0.19064 -0.08847 52 19 H 1S 0.15300 0.09520 -0.04615 -0.17180 -0.10122 53 20 C 1S -0.02594 0.48270 -0.08011 0.05823 0.39284 54 1PX 0.12530 0.01819 -0.06535 -0.18021 -0.01979 55 1PY -0.01619 0.00549 -0.00327 0.00477 -0.10808 56 1PZ -0.16079 0.02087 -0.02502 0.24564 -0.02057 57 21 H 1S -0.00289 0.18230 -0.02079 0.01927 0.22297 58 22 C 1S -0.42271 0.24202 -0.04269 0.32101 -0.20663 59 1PX 0.02561 0.03730 -0.02564 -0.00960 0.07636 60 1PY -0.09680 -0.14444 0.02572 -0.18515 -0.21742 61 1PZ -0.00638 -0.09391 0.00692 -0.02596 -0.19330 62 23 H 1S -0.14721 0.08741 -0.01432 0.17212 -0.11977 11 12 13 14 15 O O O O O Eigenvalues -- -0.83218 -0.81050 -0.68080 -0.66068 -0.64850 1 1 O 1S -0.00020 -0.29245 -0.12320 0.06609 -0.00047 2 1PX 0.00085 0.21558 0.22590 -0.21343 -0.01456 3 1PY 0.52127 -0.00068 -0.00037 0.00096 -0.19336 4 1PZ -0.00062 -0.13537 -0.13060 0.03022 -0.02387 5 2 C 1S -0.16007 0.34157 -0.05955 0.05962 -0.07528 6 1PX 0.26299 0.08365 0.04806 -0.10370 -0.09486 7 1PY -0.15072 0.01891 0.22524 -0.18228 0.14368 8 1PZ -0.18194 -0.04150 -0.00995 -0.02122 0.04620 9 3 O 1S 0.14888 -0.22461 0.19956 -0.16944 0.09488 10 1PX 0.07294 0.10770 -0.13756 0.07282 -0.16192 11 1PY -0.17981 0.16075 -0.21381 0.22467 -0.07930 12 1PZ -0.05390 -0.06178 0.09672 -0.11486 0.09128 13 4 C 1S 0.27157 -0.20033 -0.02922 0.01915 0.05119 14 1PX 0.01336 -0.22898 -0.09497 0.07485 0.08127 15 1PY -0.15801 -0.15567 0.19413 -0.04290 -0.02712 16 1PZ -0.03585 0.19917 0.14162 -0.07519 -0.04540 17 5 H 1S 0.18426 -0.16369 -0.18386 0.06938 0.08198 18 6 C 1S -0.27172 -0.20038 -0.02881 0.01992 -0.04993 19 1PX -0.01494 -0.22883 -0.09593 0.07571 -0.09755 20 1PY -0.15781 0.15638 -0.19368 0.04307 -0.02513 21 1PZ 0.03565 0.19921 0.14091 -0.07587 0.02161 22 7 H 1S -0.18439 -0.16420 -0.18336 0.07056 -0.07493 23 8 C 1S 0.16057 0.34132 -0.05973 0.05928 0.07492 24 1PX -0.26356 0.08398 0.04707 -0.10390 0.07236 25 1PY -0.14987 -0.01911 -0.22551 0.18160 0.14060 26 1PZ 0.18155 -0.04136 -0.00988 -0.02145 -0.08334 27 9 O 1S -0.14912 -0.22442 0.19973 -0.16885 -0.09295 28 1PX -0.07346 0.10739 -0.13742 0.07103 0.14226 29 1PY -0.17967 -0.16085 0.21435 -0.22461 -0.07762 30 1PZ 0.05383 -0.06140 0.09623 -0.11414 -0.11817 31 10 C 1S 0.03205 -0.04127 -0.04250 -0.02407 0.22533 32 1PX 0.01368 0.01450 0.11692 0.13460 -0.03996 33 1PY 0.01774 0.06444 -0.06356 -0.17034 0.11056 34 1PZ 0.00531 -0.03540 -0.17717 -0.19755 0.12600 35 11 H 1S 0.01815 -0.01648 -0.15602 -0.19977 0.21876 36 12 C 1S 0.01530 0.07057 0.00275 -0.02999 -0.22516 37 1PX 0.06127 0.01874 0.05248 0.04082 0.04676 38 1PY -0.01134 0.04161 -0.19133 -0.27412 -0.14171 39 1PZ 0.03430 0.03286 0.05859 -0.00274 0.12410 40 13 H 1S -0.01148 0.05060 -0.13297 -0.19332 -0.21582 41 14 C 1S 0.07210 0.01636 -0.00239 -0.01914 0.18597 42 1PX 0.01624 0.02777 -0.03362 -0.14129 0.16319 43 1PY 0.03273 0.01984 -0.08903 -0.12559 0.06639 44 1PZ 0.01678 0.04782 0.15676 0.11403 -0.04834 45 15 H 1S 0.02052 -0.02523 -0.12958 -0.10680 0.12605 46 16 H 1S 0.04646 0.03493 -0.00138 -0.09207 0.18185 47 17 C 1S -0.07107 0.01823 -0.00321 -0.01920 -0.18655 48 1PX -0.01523 0.02846 -0.03430 -0.14181 -0.14711 49 1PY 0.03319 -0.02176 0.08593 0.12318 0.05531 50 1PZ -0.01599 0.04806 0.15893 0.11613 0.06919 51 18 H 1S -0.02007 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23 H 1S 0.00000 0.84722 Gross orbital populations: 1 1 1 O 1S 1.88316 2 1PX 1.50413 3 1PY 1.18981 4 1PZ 1.68158 5 2 C 1S 1.23847 6 1PX 0.82387 7 1PY 0.83869 8 1PZ 0.77792 9 3 O 1S 1.91056 10 1PX 1.60478 11 1PY 1.25700 12 1PZ 1.49290 13 4 C 1S 1.24879 14 1PX 0.97674 15 1PY 0.95432 16 1PZ 1.02675 17 5 H 1S 0.82670 18 6 C 1S 1.24868 19 1PX 0.97750 20 1PY 0.95392 21 1PZ 1.02717 22 7 H 1S 0.82669 23 8 C 1S 1.23839 24 1PX 0.82361 25 1PY 0.83895 26 1PZ 0.77781 27 9 O 1S 1.91057 28 1PX 1.60649 29 1PY 1.25504 30 1PZ 1.49335 31 10 C 1S 1.22426 32 1PX 1.01877 33 1PY 0.94597 34 1PZ 0.96174 35 11 H 1S 0.84720 36 12 C 1S 1.24657 37 1PX 0.92161 38 1PY 0.99825 39 1PZ 0.91716 40 13 H 1S 0.86106 41 14 C 1S 1.21277 42 1PX 0.97649 43 1PY 0.94812 44 1PZ 1.00263 45 15 H 1S 0.90981 46 16 H 1S 0.90065 47 17 C 1S 1.21283 48 1PX 0.97726 49 1PY 0.94760 50 1PZ 1.00235 51 18 H 1S 0.90994 52 19 H 1S 0.90057 53 20 C 1S 1.24650 54 1PX 0.92087 55 1PY 0.99812 56 1PZ 0.91773 57 21 H 1S 0.86142 58 22 C 1S 1.22424 59 1PX 1.01824 60 1PY 0.94702 61 1PZ 0.96069 62 23 H 1S 0.84722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258681 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.678961 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.265241 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206595 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826698 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207278 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 O 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 H 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 0.826692 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.678758 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265451 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150739 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847198 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083585 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861061 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140011 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909805 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900647 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140036 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909944 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900569 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.083218 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861416 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.150193 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847224 Mulliken charges: 1 1 O -0.258681 2 C 0.321039 3 O -0.265241 4 C -0.206595 5 H 0.173302 6 C -0.207278 7 H 0.173308 8 C 0.321242 9 O -0.265451 10 C -0.150739 11 H 0.152802 12 C -0.083585 13 H 0.138939 14 C -0.140011 15 H 0.090195 16 H 0.099353 17 C -0.140036 18 H 0.090056 19 H 0.099431 20 C -0.083218 21 H 0.138584 22 C -0.150193 23 H 0.152776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258681 2 C 0.321039 3 O -0.265241 4 C -0.033292 6 C -0.033970 8 C 0.321242 9 O -0.265451 10 C 0.002063 12 C 0.055354 14 C 0.049537 17 C 0.049451 20 C 0.055366 22 C 0.002583 APT charges: 1 1 O -0.809405 2 C 1.113721 3 O -0.710538 4 C -0.149129 5 H 0.116790 6 C -0.152402 7 H 0.117202 8 C 1.115363 9 O -0.711263 10 C -0.189481 11 H 0.147480 12 C -0.065910 13 H 0.098339 14 C -0.041735 15 H 0.036304 16 H 0.050411 17 C -0.042205 18 H 0.035953 19 H 0.050643 20 C -0.066471 21 H 0.098145 22 C -0.189259 23 H 0.147444 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.809405 2 C 1.113721 3 O -0.710538 4 C -0.032338 6 C -0.035201 8 C 1.115363 9 O -0.711263 10 C -0.042001 12 C 0.032428 14 C 0.044980 17 C 0.044391 20 C 0.031674 22 C -0.041814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8544 Y= -0.0140 Z= -1.9299 Tot= 6.1643 N-N= 4.687029198934D+02 E-N=-8.396071208951D+02 KE=-4.711877966189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.552886 -1.375601 2 O -1.458800 -1.329193 3 O -1.441144 -1.216403 4 O -1.366452 -1.144907 5 O -1.229853 -1.107357 6 O -1.193216 -1.116166 7 O -1.183081 -1.103192 8 O -0.970002 -0.881507 9 O -0.892962 -0.838939 10 O -0.870325 -0.818089 11 O -0.832184 -0.756449 12 O -0.810505 -0.750130 13 O -0.680801 -0.643611 14 O -0.660685 -0.628208 15 O -0.648497 -0.641863 16 O -0.643693 -0.595546 17 O -0.629221 -0.596567 18 O -0.600272 -0.573483 19 O -0.585642 -0.525039 20 O -0.571610 -0.501770 21 O -0.552354 -0.517264 22 O -0.546213 -0.516048 23 O -0.540534 -0.510703 24 O -0.529749 -0.515280 25 O -0.525064 -0.510290 26 O -0.479984 -0.467942 27 O -0.472955 -0.496399 28 O -0.458317 -0.447363 29 O -0.452963 -0.426385 30 O -0.445669 -0.441787 31 O -0.429009 -0.393989 32 O -0.423344 -0.394622 33 O -0.368433 -0.388057 34 O -0.345053 -0.389238 35 V -0.035654 -0.295875 36 V -0.020156 -0.298262 37 V 0.028675 -0.261651 38 V 0.056019 -0.225901 39 V 0.068516 -0.247439 40 V 0.069151 -0.244453 41 V 0.093884 -0.254685 42 V 0.106605 -0.209049 43 V 0.114140 -0.243326 44 V 0.116286 -0.246678 45 V 0.117534 -0.282099 46 V 0.128181 -0.301966 47 V 0.134130 -0.287925 48 V 0.138219 -0.203820 49 V 0.141643 -0.219002 50 V 0.143225 -0.266454 51 V 0.146244 -0.265052 52 V 0.150763 -0.270660 53 V 0.152057 -0.239398 54 V 0.155395 -0.249312 55 V 0.158262 -0.245583 56 V 0.161977 -0.216473 57 V 0.175027 -0.214954 58 V 0.183431 -0.171045 59 V 0.191504 -0.191191 60 V 0.197712 -0.109609 61 V 0.229124 -0.078773 62 V 0.232485 -0.087508 Total kinetic energy from orbitals=-4.711877966189D+01 Exact polarizability: 98.535 -0.062 121.574 0.799 0.023 82.623 Approx polarizability: 66.289 -0.072 116.015 0.746 0.012 72.238 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 --- -805.8761 -4.0303 -3.6303 -2.1434 -0.0104 0.1982 Low frequencies --- 0.2900 62.3617 111.8427 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.4803907 23.6455957 8.9747814 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 -- -805.8761 62.3612 111.8426 Red. masses -- 6.7093 4.3338 6.8028 Frc consts -- 2.5672 0.0099 0.0501 IR Inten -- 71.3122 1.5400 3.4031 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.03 0.00 0.07 0.00 0.17 0.00 0.10 2 6 0.02 0.00 -0.01 -0.02 0.02 0.08 0.12 0.00 0.01 3 8 -0.01 0.00 0.00 -0.02 0.06 0.19 0.23 0.00 0.16 4 6 0.23 -0.12 0.23 -0.02 -0.06 0.03 -0.01 0.02 -0.17 5 1 -0.28 0.12 -0.26 -0.09 -0.10 0.03 -0.04 0.01 -0.18 6 6 0.23 0.12 0.23 0.02 -0.06 -0.03 -0.01 0.01 -0.16 7 1 -0.28 -0.12 -0.26 0.09 -0.10 -0.03 -0.04 0.03 -0.16 8 6 0.02 0.00 -0.01 0.02 0.02 -0.08 0.10 0.01 0.01 9 8 -0.01 0.00 0.00 0.03 0.05 -0.19 0.18 0.01 0.14 10 6 -0.02 -0.09 0.06 -0.06 -0.16 0.06 -0.26 -0.01 -0.10 11 1 0.22 0.05 0.10 -0.11 -0.27 0.09 -0.36 0.00 -0.17 12 6 -0.24 -0.07 -0.25 -0.09 -0.03 0.12 -0.12 0.00 -0.05 13 1 -0.06 -0.02 -0.03 -0.18 -0.04 0.19 -0.10 0.00 -0.06 14 6 0.01 0.00 0.00 -0.01 0.11 0.11 -0.04 -0.01 0.07 15 1 0.08 -0.01 -0.01 0.07 0.27 0.17 0.06 -0.01 0.06 16 1 -0.05 0.02 0.08 -0.06 0.07 0.25 -0.08 -0.01 0.16 17 6 0.01 0.00 0.00 0.01 0.12 -0.11 -0.04 -0.01 0.07 18 1 0.08 0.01 -0.01 -0.07 0.27 -0.17 0.07 -0.01 0.06 19 1 -0.04 -0.03 0.08 0.06 0.07 -0.25 -0.09 -0.01 0.18 20 6 -0.24 0.08 -0.25 0.09 -0.03 -0.12 -0.14 -0.01 -0.06 21 1 -0.06 0.02 -0.03 0.18 -0.04 -0.19 -0.14 0.00 -0.08 22 6 -0.02 0.09 0.06 0.06 -0.16 -0.06 -0.27 -0.01 -0.11 23 1 0.21 -0.05 0.10 0.12 -0.27 -0.10 -0.39 -0.01 -0.18 4 5 6 A A A Frequencies -- 113.7293 166.4379 187.8060 Red. masses -- 7.1876 15.5189 2.2140 Frc consts -- 0.0548 0.2533 0.0460 IR Inten -- 0.2554 0.9945 0.4246 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.01 0.01 0.44 0.00 0.63 0.00 0.03 0.00 2 6 -0.10 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 3 8 -0.30 -0.02 -0.14 -0.21 0.01 -0.36 -0.01 0.04 -0.01 4 6 -0.02 -0.18 0.04 0.00 0.00 -0.02 0.01 0.02 0.00 5 1 -0.02 -0.26 0.10 -0.04 0.00 -0.04 0.06 0.02 0.04 6 6 0.02 -0.18 -0.07 0.00 0.00 -0.02 -0.01 0.02 -0.01 7 1 0.02 -0.26 -0.13 -0.04 0.00 -0.04 -0.06 0.02 -0.04 8 6 0.12 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 9 8 0.34 -0.02 0.17 -0.21 -0.01 -0.36 0.01 0.04 0.01 10 6 -0.09 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 11 1 -0.18 0.07 -0.09 -0.07 0.00 -0.03 0.00 -0.09 0.02 12 6 -0.12 0.07 -0.07 -0.02 0.00 0.00 -0.09 -0.05 -0.02 13 1 -0.25 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 14 6 -0.03 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 15 1 0.06 0.16 0.03 0.01 0.00 0.02 -0.39 -0.17 -0.18 16 1 -0.08 0.16 0.13 -0.01 0.00 0.04 -0.11 0.25 -0.37 17 6 0.02 0.14 -0.01 -0.01 0.00 0.02 0.13 0.00 0.12 18 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.18 0.17 19 1 0.06 0.16 -0.10 -0.01 0.00 0.04 0.11 0.24 0.37 20 6 0.10 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.02 21 1 0.22 0.05 0.12 -0.01 0.00 -0.01 0.11 -0.05 -0.03 22 6 0.05 0.08 0.03 -0.05 0.00 -0.01 0.02 -0.08 0.00 23 1 0.12 0.07 0.06 -0.07 0.00 -0.03 0.00 -0.09 -0.02 7 8 9 A A A Frequencies -- 221.4961 241.4495 340.3226 Red. masses -- 4.0698 3.2421 3.0391 Frc consts -- 0.1176 0.1114 0.2074 IR Inten -- 4.6810 0.6096 0.4258 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 2 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.05 3 8 -0.10 0.02 0.05 0.06 0.03 -0.04 0.03 -0.02 -0.04 4 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 5 1 -0.04 0.01 0.05 0.08 0.05 0.05 0.07 0.00 0.13 6 6 -0.02 0.01 0.07 0.00 0.07 0.01 0.09 0.00 0.14 7 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 8 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 9 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 10 6 -0.09 0.00 -0.17 -0.11 -0.02 -0.08 -0.15 0.00 -0.05 11 1 -0.25 0.00 -0.27 -0.23 0.00 -0.16 -0.31 0.00 -0.15 12 6 0.09 0.00 -0.10 -0.16 -0.08 -0.15 0.08 0.03 0.07 13 1 0.13 0.00 -0.12 -0.17 -0.08 -0.20 0.21 0.06 0.15 14 6 0.22 0.00 0.07 0.01 -0.07 0.06 -0.06 0.00 -0.11 15 1 0.36 0.00 0.07 0.27 0.01 0.08 -0.28 -0.01 -0.11 16 1 0.15 0.01 0.22 -0.09 -0.13 0.34 0.03 0.01 -0.33 17 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 18 1 0.35 0.00 0.06 -0.29 0.01 -0.08 -0.28 0.01 -0.11 19 1 0.16 -0.01 0.21 0.08 -0.12 -0.35 0.03 0.00 -0.33 20 6 0.11 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 21 1 0.14 -0.01 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 22 6 -0.08 0.00 -0.17 0.12 -0.02 0.09 -0.15 0.00 -0.05 23 1 -0.24 0.00 -0.26 0.24 0.00 0.18 -0.31 0.00 -0.15 10 11 12 A A A Frequencies -- 392.2278 447.7070 492.2928 Red. masses -- 10.8858 7.6983 2.1126 Frc consts -- 0.9867 0.9091 0.3017 IR Inten -- 18.4886 0.2240 0.3168 Atom AN X Y Z X Y Z X Y Z 1 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 2 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.01 0.01 0.02 3 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 4 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 5 1 0.20 0.01 -0.11 0.08 -0.19 0.37 0.03 -0.05 0.07 6 6 0.16 0.02 -0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 7 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 8 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 -0.01 0.01 -0.02 9 8 -0.32 -0.28 0.22 -0.03 0.00 0.16 -0.01 0.00 0.02 10 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 11 1 -0.07 0.00 0.00 -0.11 -0.06 -0.02 0.53 0.06 0.26 12 6 0.03 0.01 0.06 0.06 0.00 0.07 -0.09 -0.03 -0.07 13 1 0.10 0.02 0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.07 14 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 15 1 -0.17 0.00 -0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 16 1 0.01 0.00 -0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 17 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 18 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 19 1 0.00 0.00 -0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 20 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 21 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 22 6 -0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 23 1 -0.07 0.00 0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 13 14 15 A A A Frequencies -- 549.5787 583.1441 600.5746 Red. masses -- 6.4141 5.5344 5.4340 Frc consts -- 1.1414 1.1088 1.1548 IR Inten -- 11.8676 0.8167 0.8054 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 2 6 -0.23 0.13 0.04 0.09 -0.04 0.00 0.07 0.00 0.08 3 8 0.19 -0.09 -0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 4 6 -0.19 -0.13 0.01 0.06 0.05 0.01 0.04 0.01 0.05 5 1 -0.32 -0.33 0.11 0.12 0.09 0.01 0.06 0.01 0.06 6 6 0.19 -0.13 -0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 7 1 0.32 -0.33 -0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 8 6 0.23 0.13 -0.05 -0.09 -0.04 0.00 0.07 0.00 0.08 9 8 -0.19 -0.09 0.09 0.05 0.03 -0.02 -0.01 -0.01 -0.02 10 6 0.01 -0.06 -0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 11 1 -0.05 -0.01 -0.12 0.09 -0.03 -0.26 0.16 -0.19 -0.01 12 6 0.04 -0.02 -0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 13 1 -0.04 -0.02 0.01 -0.06 -0.07 0.06 -0.07 0.30 0.00 14 6 0.06 0.09 -0.06 0.18 0.20 -0.11 -0.15 0.03 0.10 15 1 0.04 0.05 -0.07 0.27 0.17 -0.12 0.11 -0.02 0.08 16 1 0.08 0.10 -0.12 0.19 0.14 -0.09 -0.16 -0.13 0.27 17 6 -0.06 0.09 0.06 -0.18 0.20 0.12 -0.16 -0.02 0.11 18 1 -0.05 0.05 0.07 -0.29 0.18 0.12 0.10 0.03 0.09 19 1 -0.08 0.09 0.12 -0.18 0.13 0.08 -0.16 0.13 0.28 20 6 -0.04 -0.02 0.04 -0.09 -0.05 0.12 -0.05 -0.31 -0.02 21 1 0.03 -0.02 -0.02 0.06 -0.05 -0.06 -0.07 -0.30 -0.01 22 6 -0.01 -0.06 0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.18 23 1 0.05 -0.02 0.12 -0.09 -0.04 0.26 0.15 0.19 0.00 16 17 18 A A A Frequencies -- 677.7553 698.3624 732.1336 Red. masses -- 7.2686 12.1320 5.8816 Frc consts -- 1.9672 3.4861 1.8575 IR Inten -- 6.6090 1.4180 5.9062 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 2 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 3 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 4 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 5 1 -0.31 -0.09 -0.14 -0.01 -0.25 0.14 -0.41 0.19 -0.20 6 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 7 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.21 8 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 9 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 10 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.00 11 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 12 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 13 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.14 0.05 0.12 14 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 15 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 16 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 17 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 18 1 0.03 -0.03 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 19 1 -0.02 -0.02 0.04 0.00 0.00 0.00 0.02 0.02 0.01 20 6 -0.03 0.11 -0.01 0.00 -0.02 0.00 0.03 0.01 0.02 21 1 -0.21 0.15 -0.17 0.00 -0.02 0.02 -0.15 0.05 -0.12 22 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 23 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.00 0.01 19 20 21 A A A Frequencies -- 773.2950 800.1638 801.7170 Red. masses -- 6.3593 1.2579 1.1391 Frc consts -- 2.2405 0.4745 0.4314 IR Inten -- 2.3270 0.7745 62.6906 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 5 1 0.19 0.26 0.34 -0.23 0.04 -0.18 -0.08 -0.01 -0.06 6 6 0.02 0.27 -0.23 -0.01 0.02 -0.02 -0.01 0.01 -0.03 7 1 -0.19 0.27 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 8 6 0.25 -0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.02 11 1 0.04 -0.03 0.00 0.11 -0.02 0.06 0.40 0.06 0.22 12 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 13 1 0.13 0.05 0.13 0.06 0.05 0.03 0.39 0.08 0.27 14 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 15 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.07 0.01 16 1 -0.04 -0.02 0.07 0.12 0.24 -0.34 -0.03 -0.07 0.11 17 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 18 1 -0.02 -0.01 0.00 -0.35 0.26 -0.01 0.12 -0.07 0.01 19 1 0.04 -0.01 -0.06 0.11 -0.23 -0.34 -0.03 0.07 0.11 20 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.01 21 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.26 22 6 0.00 -0.03 0.02 0.00 0.01 -0.02 -0.06 0.01 -0.01 23 1 -0.04 -0.03 -0.01 0.11 0.02 0.06 0.40 -0.06 0.22 22 23 24 A A A Frequencies -- 879.6848 895.4491 973.8339 Red. masses -- 1.5248 1.1396 1.5876 Frc consts -- 0.6952 0.5384 0.8871 IR Inten -- 1.6921 15.8483 0.1854 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 2 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 3 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.02 5 1 0.03 0.05 0.01 0.35 -0.10 0.30 0.31 -0.16 0.32 6 6 0.01 0.04 0.00 0.00 -0.02 0.01 0.05 0.00 0.02 7 1 0.00 0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 8 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 9 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.04 0.08 -0.05 0.01 -0.04 -0.09 0.04 0.03 11 1 -0.16 0.01 0.00 0.35 0.05 0.18 0.21 0.05 0.21 12 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 13 1 -0.45 -0.18 -0.37 -0.19 -0.06 -0.18 0.32 -0.01 0.15 14 6 0.07 0.02 0.01 0.02 0.00 0.01 0.06 0.03 0.01 15 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 16 1 0.15 0.02 -0.19 0.01 0.11 -0.08 0.12 0.03 -0.14 17 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 0.00 18 1 0.12 0.03 -0.01 -0.07 0.09 -0.03 0.09 0.07 -0.02 19 1 -0.15 0.02 0.20 0.01 -0.11 -0.09 -0.12 0.03 0.15 20 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.07 0.01 21 1 0.44 -0.18 0.36 -0.22 0.07 -0.19 -0.31 -0.01 -0.14 22 6 -0.01 0.05 -0.09 -0.05 -0.01 -0.03 0.10 0.04 -0.03 23 1 0.19 0.01 0.01 0.34 -0.05 0.18 -0.22 0.05 -0.21 25 26 27 A A A Frequencies -- 980.6274 982.7248 995.0191 Red. masses -- 1.3125 1.4268 1.9100 Frc consts -- 0.7436 0.8118 1.1141 IR Inten -- 1.7720 6.2030 0.0560 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 3 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.02 -0.03 0.00 -0.02 0.06 -0.01 0.04 5 1 -0.24 0.18 -0.26 0.22 -0.11 0.22 -0.33 0.15 -0.31 6 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 -0.01 -0.04 7 1 -0.25 -0.18 -0.27 -0.22 -0.11 -0.22 0.33 0.14 0.31 8 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 9 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.05 0.00 0.00 0.11 0.02 0.06 -0.04 0.06 0.08 11 1 0.19 0.01 0.15 -0.49 -0.04 -0.27 -0.10 0.08 0.02 12 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 -0.12 -0.01 13 1 -0.38 -0.05 -0.23 0.19 0.03 0.14 0.27 -0.06 0.14 14 6 0.01 0.03 -0.03 -0.02 0.00 -0.01 0.00 0.04 -0.08 15 1 0.05 0.18 0.03 0.02 0.03 0.01 0.25 0.06 -0.07 16 1 0.07 -0.16 0.01 -0.04 0.01 0.06 -0.12 0.13 0.14 17 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 0.04 0.08 18 1 0.05 -0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 0.08 19 1 0.07 0.16 0.01 0.04 0.01 -0.06 0.11 0.14 -0.13 20 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 -0.12 0.00 21 1 -0.38 0.05 -0.23 -0.19 0.03 -0.14 -0.27 -0.06 -0.14 22 6 -0.05 0.00 0.00 -0.11 0.02 -0.06 0.04 0.06 -0.08 23 1 0.18 -0.01 0.14 0.49 -0.03 0.26 0.10 0.08 -0.02 28 29 30 A A A Frequencies -- 1058.7841 1060.3686 1071.1323 Red. masses -- 2.1752 1.6497 1.9930 Frc consts -- 1.4367 1.0929 1.3472 IR Inten -- 1.7735 2.2315 7.1748 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.01 0.00 -0.05 0.00 0.00 0.17 0.00 2 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.06 3 8 -0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 4 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 5 1 0.06 -0.20 0.12 0.06 -0.18 0.22 0.56 0.30 -0.08 6 6 0.03 0.02 -0.05 0.04 0.02 0.01 -0.06 -0.03 0.09 7 1 0.03 0.19 0.09 -0.07 -0.19 -0.22 -0.56 0.32 0.09 8 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 9 8 -0.01 0.03 0.01 0.00 0.02 0.00 0.01 -0.06 0.00 10 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 11 1 -0.08 -0.17 0.09 -0.03 -0.19 0.17 0.04 0.03 0.01 12 6 -0.07 0.07 0.02 0.04 0.04 0.04 0.04 -0.01 0.02 13 1 -0.27 0.08 0.45 -0.21 -0.01 -0.10 -0.04 -0.03 -0.05 14 6 0.10 0.14 -0.08 -0.02 -0.01 -0.12 -0.03 0.00 -0.04 15 1 0.10 0.18 -0.05 0.40 -0.14 -0.16 0.10 0.04 -0.02 16 1 0.07 0.16 -0.06 -0.11 -0.08 0.20 -0.10 0.00 0.15 17 6 0.10 -0.14 -0.07 0.01 0.00 0.13 0.02 0.01 0.04 18 1 0.06 -0.18 -0.04 -0.40 -0.12 0.16 -0.10 0.05 0.02 19 1 0.08 -0.17 -0.10 0.10 -0.07 -0.20 0.09 0.01 -0.15 20 6 -0.07 -0.07 0.02 -0.03 0.05 -0.04 -0.04 -0.01 -0.02 21 1 -0.24 -0.09 0.46 0.23 0.00 0.06 0.04 -0.03 0.04 22 6 -0.01 0.02 0.02 0.05 -0.01 -0.04 0.02 0.00 0.00 23 1 -0.09 0.15 0.07 0.03 -0.20 -0.18 -0.03 0.02 -0.02 31 32 33 A A A Frequencies -- 1094.1567 1099.5061 1099.7434 Red. masses -- 1.5868 2.2892 1.8207 Frc consts -- 1.1193 1.6305 1.2974 IR Inten -- 5.2068 8.3484 13.4336 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.02 0.15 0.02 -0.09 0.04 -0.06 -0.03 2 6 0.03 0.02 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.01 3 8 0.02 0.05 -0.02 0.03 0.06 -0.02 0.01 0.03 -0.01 4 6 -0.10 0.03 0.06 -0.10 -0.02 0.09 -0.07 0.02 0.02 5 1 0.28 0.55 -0.16 -0.41 -0.36 0.22 -0.10 -0.23 0.21 6 6 -0.10 -0.02 0.06 -0.13 0.00 0.09 0.00 0.02 0.03 7 1 0.27 -0.55 -0.16 -0.39 0.44 0.32 -0.12 -0.01 -0.06 8 6 0.03 -0.02 -0.01 0.00 -0.04 -0.02 0.00 0.00 -0.01 9 8 0.02 -0.05 -0.02 0.04 -0.07 -0.02 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.05 11 1 -0.02 -0.03 0.01 -0.04 -0.13 0.07 0.13 0.33 -0.18 12 6 -0.03 0.00 0.00 -0.04 0.03 -0.01 0.09 -0.07 0.03 13 1 0.03 0.03 0.16 -0.02 0.04 0.11 -0.05 -0.10 -0.14 14 6 0.03 0.03 -0.02 0.05 0.01 -0.01 -0.10 0.01 0.01 15 1 0.06 -0.05 -0.05 0.02 -0.05 -0.03 -0.08 0.25 0.10 16 1 -0.05 0.19 0.02 0.07 -0.03 -0.05 -0.23 0.18 0.22 17 6 0.03 -0.03 -0.02 -0.02 -0.02 0.00 0.10 0.01 -0.02 18 1 0.06 0.05 -0.05 -0.03 -0.11 0.04 0.07 0.24 -0.09 19 1 -0.05 -0.19 0.01 -0.09 -0.09 0.11 0.22 0.17 -0.21 20 6 -0.03 0.00 0.00 0.03 0.02 0.01 -0.09 -0.07 -0.03 21 1 0.03 -0.03 0.16 -0.05 0.03 0.00 0.04 -0.11 0.16 22 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.05 23 1 -0.02 0.03 0.01 0.05 -0.10 -0.06 -0.13 0.33 0.19 34 35 36 A A A Frequencies -- 1165.3884 1170.7235 1182.0324 Red. masses -- 1.2121 1.1503 1.2228 Frc consts -- 0.9699 0.9289 1.0067 IR Inten -- 1.6957 1.5942 0.7459 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 5 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 -0.01 0.04 6 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 7 1 -0.12 0.06 -0.03 -0.02 -0.01 -0.01 0.06 0.00 0.04 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 11 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.39 0.25 12 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 13 1 0.05 0.03 -0.19 0.09 0.00 -0.11 0.29 0.06 -0.34 14 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 15 1 0.26 -0.36 -0.19 0.05 -0.40 -0.09 0.00 0.11 0.03 16 1 -0.23 0.37 0.16 -0.15 0.50 0.07 0.12 -0.13 -0.11 17 6 0.00 0.00 -0.05 -0.04 0.00 -0.06 0.04 0.02 -0.02 18 1 0.26 0.35 -0.18 -0.05 -0.42 0.09 0.00 -0.11 0.03 19 1 -0.22 -0.35 0.15 0.16 0.52 -0.07 0.12 0.14 -0.11 20 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 21 1 0.05 -0.03 -0.19 -0.10 0.00 0.13 0.28 -0.05 -0.33 22 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 23 1 -0.03 -0.01 0.05 0.01 -0.06 -0.03 -0.13 0.38 0.25 37 38 39 A A A Frequencies -- 1201.5317 1204.1067 1208.8556 Red. masses -- 1.4140 1.1534 3.0402 Frc consts -- 1.2028 0.9853 2.6176 IR Inten -- 1.1397 34.2087 232.8051 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 2 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 4 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 5 1 0.06 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 6 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 7 1 0.07 0.00 0.04 0.04 -0.08 -0.06 0.32 -0.33 -0.16 8 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 10 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 11 1 0.04 0.56 -0.23 0.06 0.30 -0.14 -0.02 -0.15 0.08 12 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 13 1 0.14 0.10 -0.16 -0.33 -0.02 0.46 0.19 0.00 -0.31 14 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 15 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 16 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.04 0.04 0.01 17 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 18 1 0.02 -0.07 0.01 -0.05 -0.20 0.06 0.02 0.13 -0.04 19 1 0.13 0.11 -0.12 -0.01 0.01 0.00 0.03 0.04 0.00 20 6 -0.03 -0.08 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 21 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.19 -0.01 0.31 22 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 23 1 0.05 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 40 41 42 A A A Frequencies -- 1240.3949 1306.7058 1335.6722 Red. masses -- 1.1163 2.8479 1.3215 Frc consts -- 1.0119 2.8651 1.3890 IR Inten -- 2.6970 10.9860 0.0602 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 4 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 5 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 6 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 7 1 -0.04 0.00 -0.02 -0.23 0.57 0.17 -0.03 0.04 0.01 8 6 0.00 0.00 0.00 -0.08 -0.04 0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 10 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 11 1 0.03 0.04 -0.04 -0.01 -0.08 0.04 0.07 0.39 -0.21 12 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 13 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 14 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 15 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 16 1 -0.19 0.36 0.17 -0.04 0.03 0.05 0.11 -0.21 -0.07 17 6 0.00 -0.06 0.00 0.01 0.00 0.00 0.01 0.04 0.00 18 1 -0.25 -0.40 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 19 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 20 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 21 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.01 0.30 22 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 23 1 0.02 -0.03 -0.03 0.01 -0.08 -0.05 -0.08 0.39 0.22 43 44 45 A A A Frequencies -- 1391.3224 1391.4776 1403.8049 Red. masses -- 1.2028 5.2325 1.4107 Frc consts -- 1.3718 5.9691 1.6380 IR Inten -- 20.2346 189.7505 10.6150 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.02 0.21 0.00 -0.14 0.01 0.00 -0.01 2 6 -0.04 0.02 0.03 -0.26 0.17 0.18 -0.02 0.01 0.01 3 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 4 6 0.02 0.01 -0.01 0.09 0.02 -0.06 0.00 0.00 -0.01 5 1 -0.01 0.01 -0.02 0.20 0.20 -0.14 0.04 0.02 0.00 6 6 0.01 0.00 -0.01 0.09 -0.02 -0.06 0.00 0.00 -0.01 7 1 0.06 -0.04 -0.02 0.15 -0.18 -0.14 0.04 -0.02 0.00 8 6 -0.04 -0.03 0.03 -0.26 -0.17 0.18 -0.02 -0.01 0.01 9 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.02 11 1 -0.01 -0.04 0.02 0.00 0.02 -0.02 -0.01 0.04 0.00 12 6 0.01 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.04 0.00 13 1 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.09 0.04 0.09 14 6 0.03 0.05 -0.02 -0.04 -0.03 0.02 0.08 -0.07 -0.05 15 1 -0.41 -0.23 -0.09 0.40 0.20 0.07 -0.48 -0.12 -0.03 16 1 -0.07 -0.25 0.39 0.06 0.23 -0.37 -0.11 -0.18 0.41 17 6 -0.03 0.05 0.02 0.00 -0.04 -0.01 0.08 0.07 -0.05 18 1 0.45 -0.24 0.08 -0.16 0.11 -0.04 -0.48 0.12 -0.02 19 1 0.07 -0.26 -0.43 -0.02 0.10 0.16 -0.11 0.17 0.42 20 6 -0.01 -0.01 0.01 0.00 0.02 0.01 -0.02 -0.04 0.00 21 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.09 -0.04 0.09 22 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 23 1 0.01 -0.04 -0.03 -0.01 0.03 0.01 -0.01 -0.04 0.00 46 47 48 A A A Frequencies -- 1408.2763 1441.5176 1480.0883 Red. masses -- 2.1518 2.3185 5.6713 Frc consts -- 2.5144 2.8385 7.3199 IR Inten -- 1.3728 3.1251 98.1481 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 5 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 7 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 10 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.15 -0.07 11 1 0.00 0.07 -0.03 -0.03 -0.24 0.12 0.05 0.06 -0.01 12 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 13 1 -0.18 0.04 0.16 0.00 -0.07 0.05 0.12 -0.01 0.11 14 6 0.03 -0.22 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 15 1 0.20 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 16 1 -0.05 0.34 -0.23 0.17 -0.30 -0.19 0.13 -0.16 -0.09 17 6 0.03 0.22 -0.02 0.14 0.11 -0.10 0.05 0.00 -0.02 18 1 0.20 -0.38 0.15 -0.26 -0.35 0.10 0.08 0.10 -0.04 19 1 -0.05 -0.34 -0.24 -0.17 -0.31 0.19 0.13 0.16 -0.09 20 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 21 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 22 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 23 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 49 50 51 A A A Frequencies -- 1545.0408 1672.6074 1695.5435 Red. masses -- 4.5409 9.5438 8.4391 Frc consts -- 6.3866 15.7312 14.2944 IR Inten -- 2.8241 13.6079 18.2239 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.01 -0.33 0.03 -0.02 0.01 -0.01 5 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 6 6 0.01 -0.06 0.00 0.01 0.33 0.03 0.02 0.00 0.00 7 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.05 0.24 0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 11 1 -0.13 -0.16 0.32 0.02 0.02 0.06 0.04 -0.30 0.00 12 6 0.15 0.01 -0.23 -0.13 -0.13 0.17 -0.21 -0.14 0.34 13 1 -0.19 0.04 0.34 -0.04 -0.10 0.11 0.11 -0.14 -0.09 14 6 -0.07 0.03 0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 15 1 -0.10 0.12 0.08 0.10 -0.09 -0.03 0.14 -0.05 -0.04 16 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 17 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 18 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 19 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 20 6 0.15 -0.01 -0.23 -0.12 0.12 0.17 0.21 -0.13 -0.35 21 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 22 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 23 1 -0.14 0.15 0.32 0.02 -0.02 0.06 -0.03 -0.30 0.00 52 53 54 A A A Frequencies -- 2099.3431 2175.7593 2985.5271 Red. masses -- 13.1577 12.8773 1.0862 Frc consts -- 34.1661 35.9166 5.7041 IR Inten -- 616.6419 199.7912 0.5097 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 3 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 4 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 6 6 0.04 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 7 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 8 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 9 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.21 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.39 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0352 3078.4080 3079.3644 Red. masses -- 1.0926 1.0491 1.0519 Frc consts -- 5.8245 5.8575 5.8770 IR Inten -- 11.3126 6.1870 2.1833 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 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 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 6 -0.04 0.00 -0.05 0.02 0.01 -0.02 0.03 0.03 -0.03 15 1 -0.01 -0.15 0.36 0.03 -0.16 0.44 0.04 -0.22 0.63 16 1 0.51 0.20 0.21 -0.26 -0.09 -0.13 -0.41 -0.14 -0.21 17 6 -0.04 0.00 -0.05 0.03 -0.02 -0.04 -0.02 0.02 0.02 18 1 0.00 0.14 0.36 0.05 0.22 0.64 -0.03 -0.14 -0.42 19 1 0.51 -0.20 0.20 -0.40 0.14 -0.20 0.29 -0.10 0.14 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4167 3165.4044 3179.4916 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3634 6.3608 6.4200 IR Inten -- 49.3498 10.9342 46.0519 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 0.04 11 1 0.06 -0.07 -0.10 0.09 -0.10 -0.15 0.31 -0.34 -0.51 12 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 0.01 0.00 13 1 -0.09 0.61 -0.06 -0.11 0.73 -0.07 0.02 -0.16 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 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 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 21 1 0.10 0.74 0.08 -0.08 -0.60 -0.07 -0.02 -0.15 -0.02 22 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 23 1 -0.08 -0.09 0.13 0.08 0.09 -0.12 -0.31 -0.35 0.51 61 62 63 A A A Frequencies -- 3189.8621 3220.2481 3227.0788 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6021 6.6723 IR Inten -- 73.9272 52.9118 86.3873 Atom AN X Y Z X Y Z X Y Z 1 8 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 8 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 5 1 -0.01 0.02 0.02 -0.28 0.43 0.51 -0.26 0.40 0.48 6 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.02 0.04 -0.04 7 1 -0.01 -0.02 0.02 0.27 0.40 -0.48 -0.28 -0.43 0.51 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.31 0.34 0.50 0.00 0.00 -0.01 0.01 -0.01 -0.02 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 22 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.30 -0.35 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.684602100.677812770.12722 X 0.99984 0.00026 -0.01766 Y -0.00025 1.00000 0.00016 Z 0.01766 -0.00016 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04123 0.03127 Rotational constants (GHZ): 1.25794 0.85912 0.65150 1 imaginary frequencies ignored. Zero-point vibrational energy 485704.5 (Joules/Mol) 116.08617 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.72 160.92 163.63 239.47 270.21 (Kelvin) 318.68 347.39 489.65 564.33 644.15 708.30 790.72 839.01 864.09 975.14 1004.79 1053.38 1112.60 1151.26 1153.49 1265.67 1288.35 1401.13 1410.90 1413.92 1431.61 1523.35 1525.63 1541.12 1574.25 1581.94 1582.28 1676.73 1684.41 1700.68 1728.73 1732.44 1739.27 1784.65 1880.06 1921.73 2001.80 2002.02 2019.76 2026.19 2074.02 2129.51 2222.97 2406.51 2439.51 3020.48 3130.43 4295.50 4327.89 4429.14 4430.51 4552.88 4554.31 4574.57 4589.49 4633.21 4643.04 Zero-point correction= 0.184995 (Hartree/Particle) Thermal correction to Energy= 0.195185 Thermal correction to Enthalpy= 0.196129 Thermal correction to Gibbs Free Energy= 0.148851 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.481 39.449 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.502 Vibrational 120.703 33.487 27.565 Vibration 1 0.597 1.972 4.381 Vibration 2 0.607 1.940 3.237 Vibration 3 0.607 1.938 3.204 Vibration 4 0.624 1.884 2.475 Vibration 5 0.632 1.857 2.249 Vibration 6 0.648 1.808 1.947 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.341393D-68 -68.466745 -157.650507 Total V=0 0.421605D+17 16.624906 38.280260 Vib (Bot) 0.353415D-82 -82.451715 -189.852091 Vib (Bot) 1 0.331047D+01 0.519890 1.197090 Vib (Bot) 2 0.183053D+01 0.262576 0.604604 Vib (Bot) 3 0.179942D+01 0.255133 0.587465 Vib (Bot) 4 0.121221D+01 0.083579 0.192447 Vib (Bot) 5 0.106652D+01 0.027970 0.064403 Vib (Bot) 6 0.892473D+00 -0.049405 -0.113759 Vib (Bot) 7 0.811561D+00 -0.090679 -0.208795 Vib (Bot) 8 0.545504D+00 -0.263202 -0.606046 Vib (Bot) 9 0.456991D+00 -0.340093 -0.783092 Vib (Bot) 10 0.383747D+00 -0.415956 -0.957773 Vib (Bot) 11 0.336129D+00 -0.473494 -1.090260 Vib (Bot) 12 0.285666D+00 -0.544141 -1.252932 Vib (Bot) 13 0.260488D+00 -0.584212 -1.345198 Vib (Bot) 14 0.248481D+00 -0.604706 -1.392388 Vib (V=0) 0.436451D+03 2.639936 6.078676 Vib (V=0) 1 0.384802D+01 0.585237 1.347558 Vib (V=0) 2 0.239758D+01 0.379774 0.874462 Vib (V=0) 3 0.236760D+01 0.374308 0.861875 Vib (V=0) 4 0.181128D+01 0.257986 0.594034 Vib (V=0) 5 0.167791D+01 0.224768 0.517548 Vib (V=0) 6 0.152299D+01 0.182697 0.420676 Vib (V=0) 7 0.145322D+01 0.162332 0.373783 Vib (V=0) 8 0.123998D+01 0.093416 0.215097 Vib (V=0) 9 0.117738D+01 0.070916 0.163290 Vib (V=0) 10 0.113029D+01 0.053189 0.122471 Vib (V=0) 11 0.110248D+01 0.042371 0.097563 Vib (V=0) 12 0.107585D+01 0.031752 0.073113 Vib (V=0) 13 0.106379D+01 0.026854 0.061834 Vib (V=0) 14 0.105834D+01 0.024625 0.056701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103432D+07 6.014654 13.849253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000021485 -0.000012584 -0.000021540 2 6 -0.000096826 -0.000010200 -0.000017119 3 8 0.000000218 0.000013589 -0.000002814 4 6 -0.000007662 -0.000068940 0.000011344 5 1 0.000025795 -0.000018163 0.000019058 6 6 -0.000046951 0.000002356 -0.000002585 7 1 0.000057288 0.000013526 -0.000050791 8 6 -0.000015291 0.000028949 -0.000007902 9 8 -0.000010536 -0.000005581 0.000005179 10 6 0.000025137 -0.000007315 -0.000057410 11 1 0.000014932 0.000003907 0.000004116 12 6 0.000007810 0.000016504 -0.000049182 13 1 0.000018533 -0.000010335 0.000029389 14 6 -0.000005989 -0.000039222 0.000077520 15 1 -0.000048296 0.000018728 0.000016315 16 1 -0.000003016 -0.000019565 0.000004706 17 6 0.000020800 0.000016960 -0.000006019 18 1 0.000003265 0.000003350 0.000006300 19 1 0.000006792 0.000000528 -0.000011029 20 6 -0.000023953 0.000035108 0.000017967 21 1 0.000006329 0.000013119 -0.000013205 22 6 0.000079377 0.000018431 0.000049375 23 1 0.000013729 0.000006852 -0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096826 RMS 0.000029237 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106835 RMS 0.000021970 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 --- -0.06401 0.00107 0.00310 0.00796 0.00817 Eigenvalues --- 0.01012 0.01074 0.01143 0.01373 0.01634 Eigenvalues --- 0.01861 0.02142 0.02295 0.02373 0.02551 Eigenvalues --- 0.03254 0.03357 0.03446 0.03584 0.03623 Eigenvalues --- 0.03787 0.03851 0.04186 0.04483 0.04896 Eigenvalues --- 0.05028 0.05630 0.05813 0.06425 0.07840 Eigenvalues --- 0.08505 0.08694 0.11031 0.11105 0.11527 Eigenvalues --- 0.12523 0.14151 0.16001 0.16611 0.24113 Eigenvalues --- 0.29209 0.29765 0.30959 0.31695 0.32911 Eigenvalues --- 0.33853 0.34756 0.35177 0.35405 0.35783 Eigenvalues --- 0.36192 0.37262 0.37634 0.38910 0.39560 Eigenvalues --- 0.40088 0.42477 0.49499 0.53560 0.60472 Eigenvalues --- 0.67129 1.17457 1.18331 Eigenvectors required to have negative eigenvalues: R7 R10 R6 D15 D11 1 0.57444 0.53996 -0.14179 0.13012 -0.12818 R15 R25 R14 D89 D52 1 0.12555 -0.12481 -0.12407 -0.11660 0.11617 Angle between quadratic step and forces= 68.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00670299 RMS(Int)= 0.00002855 Iteration 2 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 0.00000 0.00000 0.00011 0.00011 2.66255 R2 2.66271 0.00000 0.00000 -0.00016 -0.00016 2.66255 R3 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R4 2.81441 0.00005 0.00000 -0.00018 -0.00018 2.81423 R5 2.06537 0.00000 0.00000 -0.00003 -0.00003 2.06534 R6 2.66163 0.00000 0.00000 0.00002 0.00001 2.66165 R7 4.08485 0.00011 0.00000 0.00151 0.00151 4.08636 R8 2.06529 -0.00003 0.00000 0.00005 0.00004 2.06534 R9 2.81391 0.00002 0.00000 0.00033 0.00033 2.81424 R10 4.08771 0.00008 0.00000 -0.00140 -0.00141 4.08630 R11 4.22461 -0.00002 0.00000 -0.00697 -0.00695 4.21765 R12 2.30657 0.00000 0.00000 -0.00003 -0.00003 2.30654 R13 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R14 2.63243 0.00003 0.00000 0.00005 0.00006 2.63249 R15 2.64043 0.00003 0.00000 -0.00002 -0.00001 2.64042 R16 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R17 2.81633 0.00007 0.00000 0.00036 0.00035 2.81668 R18 2.12097 -0.00001 0.00000 0.00011 0.00012 2.12109 R19 2.12815 0.00000 0.00000 -0.00010 -0.00010 2.12805 R20 2.87798 -0.00001 0.00000 0.00001 0.00001 2.87799 R21 2.12115 0.00000 0.00000 -0.00007 -0.00007 2.12109 R22 2.12801 0.00000 0.00000 0.00004 0.00004 2.12805 R23 2.81673 0.00000 0.00000 -0.00004 -0.00004 2.81669 R24 2.08322 0.00000 0.00000 -0.00005 -0.00005 2.08317 R25 2.63241 0.00003 0.00000 0.00007 0.00007 2.63249 R26 2.07990 0.00001 0.00000 -0.00001 -0.00001 2.07989 A1 1.88437 -0.00001 0.00000 -0.00004 -0.00004 1.88433 A2 2.02842 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A3 1.90276 0.00001 0.00000 -0.00004 -0.00004 1.90272 A4 2.35197 0.00000 0.00000 0.00007 0.00007 2.35203 A5 2.10287 -0.00001 0.00000 0.00043 0.00042 2.10329 A6 1.86724 -0.00001 0.00000 0.00024 0.00024 1.86748 A7 1.74772 0.00005 0.00000 -0.00203 -0.00201 1.74571 A8 2.20204 0.00001 0.00000 -0.00033 -0.00033 2.20171 A9 1.54652 -0.00001 0.00000 0.00018 0.00018 1.54670 A10 1.87655 -0.00001 0.00000 0.00104 0.00102 1.87757 A11 2.20116 0.00001 0.00000 0.00055 0.00055 2.20171 A12 1.86777 -0.00001 0.00000 -0.00030 -0.00030 1.86747 A13 1.87860 0.00000 0.00000 -0.00100 -0.00102 1.87758 A14 2.10457 -0.00001 0.00000 -0.00129 -0.00128 2.10329 A15 1.54915 -0.00003 0.00000 -0.00244 -0.00244 1.54670 A16 1.73958 0.00004 0.00000 0.00612 0.00613 1.74572 A17 1.82966 0.00003 0.00000 -0.00408 -0.00413 1.82552 A18 1.90258 0.00002 0.00000 0.00015 0.00015 1.90272 A19 2.02834 -0.00001 0.00000 0.00006 0.00006 2.02839 A20 2.35224 -0.00001 0.00000 -0.00021 -0.00021 2.35203 A21 2.10724 0.00001 0.00000 -0.00008 -0.00007 2.10717 A22 2.10005 0.00000 0.00000 0.00007 0.00008 2.10013 A23 2.06320 -0.00001 0.00000 0.00006 0.00006 2.06326 A24 1.68882 0.00004 0.00000 -0.00021 -0.00020 1.68862 A25 1.71035 0.00000 0.00000 0.00073 0.00074 1.71109 A26 1.65572 -0.00003 0.00000 -0.00051 -0.00053 1.65519 A27 2.09400 0.00000 0.00000 -0.00009 -0.00009 2.09392 A28 2.09209 0.00000 0.00000 0.00094 0.00094 2.09303 A29 2.02992 -0.00001 0.00000 -0.00086 -0.00086 2.02907 A30 1.92151 0.00001 0.00000 -0.00020 -0.00021 1.92129 A31 1.87512 0.00000 0.00000 0.00033 0.00034 1.87546 A32 1.98185 -0.00002 0.00000 0.00016 0.00015 1.98200 A33 1.85769 -0.00001 0.00000 0.00001 0.00001 1.85770 A34 1.91933 0.00001 0.00000 -0.00043 -0.00042 1.91891 A35 1.90363 0.00001 0.00000 0.00015 0.00015 1.90377 A36 1.74025 0.00000 0.00000 0.00409 0.00405 1.74430 A37 1.91888 -0.00001 0.00000 0.00001 0.00002 1.91891 A38 1.90372 -0.00001 0.00000 0.00005 0.00006 1.90378 A39 1.98220 0.00003 0.00000 -0.00019 -0.00021 1.98199 A40 1.85764 0.00001 0.00000 0.00006 0.00005 1.85770 A41 1.92089 -0.00001 0.00000 0.00041 0.00041 1.92130 A42 1.87579 -0.00001 0.00000 -0.00034 -0.00032 1.87546 A43 1.65568 -0.00003 0.00000 -0.00048 -0.00050 1.65519 A44 1.71148 0.00000 0.00000 -0.00039 -0.00039 1.71109 A45 1.68647 0.00005 0.00000 0.00214 0.00215 1.68861 A46 2.02843 0.00000 0.00000 0.00064 0.00064 2.02907 A47 2.09432 -0.00001 0.00000 -0.00129 -0.00129 2.09303 A48 2.09379 0.00000 0.00000 0.00013 0.00013 2.09392 A49 2.06339 0.00000 0.00000 -0.00012 -0.00013 2.06326 A50 2.10015 -0.00001 0.00000 -0.00003 -0.00002 2.10013 A51 2.10696 0.00001 0.00000 0.00021 0.00021 2.10717 D1 -3.12423 0.00000 0.00000 -0.00012 -0.00012 -3.12435 D2 0.00900 0.00000 0.00000 0.00021 0.00021 0.00921 D3 -0.01026 0.00001 0.00000 0.00105 0.00106 -0.00921 D4 3.12392 -0.00001 0.00000 0.00042 0.00042 3.12435 D5 -2.68539 0.00001 0.00000 -0.00198 -0.00198 -2.68738 D6 -0.00421 -0.00001 0.00000 -0.00146 -0.00145 -0.00566 D7 1.95028 0.00000 0.00000 -0.00106 -0.00107 1.94920 D8 0.44563 0.00001 0.00000 -0.00157 -0.00157 0.44406 D9 3.12681 -0.00001 0.00000 -0.00104 -0.00103 3.12578 D10 -1.20189 0.00000 0.00000 -0.00064 -0.00066 -1.20254 D11 -2.65284 0.00004 0.00000 0.00460 0.00459 -2.64825 D12 -0.00203 0.00001 0.00000 0.00203 0.00203 0.00000 D13 1.85426 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ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 14:33:37 2016.