Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 510.6995095999997 AuxInfo=1/0/N:27,35,25,30,31,32,33,23,22,16,21,18,24,28,34,19,17,20,26,29,15,36,1,2,3,4,12,13,14,7,8,10,6,9,5,11/E:(4,5)(6,7)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,32.1/rA:54ClFFFOOO1OOO1ON2NNCCC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;;s5;s15;s12s15;s16;s17s18;s6s7s15;s5s13;s18;s19;s1s22;s23s24;s8s13s14;s6;s14;s9s10s14;s28;s28;s30;s31;s11s32s33;s9;s2s3s4s11;s16;s16;s21;s21;s22;s23;s25;s27;s27;s27;s30;s31;s32;s33;s35;s35;s35;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1964 RIJ-COSX (HFX calculated with COS-X)) on IntName INDOXACARB_5 HFTyp RHF Charge 1 Mult 1 NEL 270 Dim 1379 ENuc 4109.8710447120 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.212e-06 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.232 sec Total time needed 0.787 sec Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1964 RIJ-COSX (HFX calculated with COS-X)) on IntName INDOXACARB_5 HFTyp RHF Charge 1 Mult 1 NEL 270 Dim 1379 ENuc 4111.3370942847 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.236e-06 Time for diagonalization 0.297 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.362 sec Total time needed 0.667 sec 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 maxcore 6144 pal nprocs 8 chelpg grid 0.1 rmax 3.0 510.6995095999997 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49.5463 49.6453 49.9902 50.1502 50.4087 50.4364 50.7447 50.8129 50.9101 51.0130 51.0890 51.2516 51.4121 51.5808 51.6686 51.7615 51.9281 52.1243 52.1509 52.4167 52.6549 52.6976 52.7479 52.7919 53.2337 53.3180 53.5445 53.6015 53.7642 53.8380 53.8907 54.1500 54.3014 54.4187 54.6171 54.7284 55.0694 55.1293 55.2868 55.6446 55.6970 55.7385 56.0918 56.1678 56.3607 56.5117 56.7543 57.0002 57.1279 57.1821 57.2566 57.3582 57.4473 57.8026 57.9683 58.1496 58.3301 58.6935 58.7473 59.1265 59.3080 59.3537 59.4690 59.8663 60.0573 60.1557 60.2292 60.3941 60.4491 60.5751 60.8973 61.0929 61.2018 61.4086 61.5806 61.7668 61.8982 62.0699 62.1696 62.2248 62.4741 62.6530 62.6902 62.8308 63.0044 63.0932 63.2192 63.4228 63.4966 63.6214 63.6844 63.9983 64.1627 64.3458 64.4418 64.5161 64.7394 64.9965 65.0662 65.3564 65.7370 65.8563 65.9505 66.0364 66.2456 66.2918 66.3682 66.8646 67.1140 67.2998 67.3350 67.6592 67.8443 67.9516 68.2726 68.2953 68.5672 68.7524 69.2616 69.3983 69.6577 69.9211 70.0686 70.2005 70.2394 70.4523 70.5035 70.7322 71.0434 71.2736 71.7565 71.8736 72.2281 72.2666 72.3532 72.6114 72.6728 72.9545 73.0811 73.1097 73.2577 73.6107 73.7447 73.8620 74.0804 74.1188 74.1410 74.3253 74.4807 74.5643 74.8342 74.8636 74.9980 75.0256 75.2500 75.3960 75.4522 75.6736 75.7225 75.8672 75.9254 76.0605 76.1222 76.2870 76.3992 76.5605 76.6775 76.7021 76.8922 76.9832 77.4105 77.4871 77.6519 77.7188 77.8155 77.8766 77.9627 78.1493 78.3949 78.5322 78.6165 78.6745 78.7905 79.0897 79.1807 79.3266 79.3491 79.5478 79.6484 79.7632 79.8162 79.9381 80.0679 80.1510 80.3169 80.3259 80.5223 80.6217 80.7606 80.8910 80.9180 81.0286 81.1963 81.2674 81.3621 81.6141 81.8023 81.8768 81.9629 82.0394 82.1791 82.2212 82.4976 82.5630 82.6366 82.7776 82.9107 82.9536 83.1679 83.2262 83.3884 83.4402 83.6219 83.6532 83.8130 83.9346 84.0730 84.2097 84.3449 84.5628 84.6130 84.8062 84.8436 84.9349 85.0419 85.0974 85.3899 85.4857 85.5845 85.6744 85.7014 85.8411 85.8977 85.9770 86.0663 86.2018 86.3476 86.4355 86.5116 86.6521 86.7085 86.7770 86.8960 87.1699 87.2593 87.4838 87.5213 87.6879 87.8111 87.9638 87.9936 88.0837 88.1804 88.2868 88.3366 88.6143 88.6730 88.7876 88.8800 88.9877 89.1489 89.2972 89.3737 89.4109 89.4508 89.5176 89.7285 89.7796 89.8496 89.9785 90.0179 90.0969 90.1645 90.3409 90.5689 90.6423 90.7311 90.9040 91.0057 91.1046 91.3084 91.3853 91.6326 91.8359 91.9534 92.0370 92.0876 92.1807 92.3467 92.4226 92.5270 92.6374 93.0068 93.0761 93.1804 93.2702 93.5349 93.6193 93.8245 93.9050 93.9984 94.0749 94.3043 94.3842 94.6536 94.7093 94.8006 94.8917 94.9642 95.0130 95.1332 95.3350 95.4253 95.5706 95.6194 95.8052 95.8376 96.0197 96.0757 96.2749 96.3994 96.5404 96.6453 96.7884 96.9174 96.9686 97.0939 97.1994 97.3874 97.6588 97.8266 97.9419 98.1170 98.3263 98.6354 98.7880 98.8359 99.0488 99.2853 99.3822 99.4334 99.7106 99.8493 99.8797 99.9726 100.0746 100.2583 100.3188 100.5962 100.7717 100.8812 101.0840 101.3002 101.3838 101.7411 101.9087 101.9682 102.3013 102.3979 102.4405 102.4946 102.7740 102.8078 102.8939 103.0632 103.2569 103.3562 103.4232 103.5976 103.6159 103.7391 103.8239 104.0522 104.2398 104.2768 104.5167 104.5540 104.6899 104.7294 104.9392 105.0060 105.0797 105.2390 105.2912 105.4961 105.5739 105.7101 105.7434 105.9288 106.1016 106.1919 106.3188 106.5080 106.6308 106.7481 106.8885 106.9608 107.0582 107.2388 107.3919 107.4881 107.5781 107.8756 107.9991 108.3625 108.4955 108.7493 108.8008 108.8352 108.9837 109.2369 109.4608 109.5577 109.8550 109.9880 110.0374 110.1146 110.4499 110.5130 110.5618 110.6602 110.9195 111.0811 111.2322 111.3811 111.5243 111.7478 111.8068 112.1772 112.3960 112.6024 112.8028 112.8859 112.9427 113.1256 113.4601 113.6838 113.7482 113.8447 113.9576 114.1869 114.3584 114.4635 114.6758 114.7817 114.9746 115.0038 115.1123 115.2239 115.3342 115.5173 115.6809 115.7650 115.8921 115.9661 116.2795 116.4071 116.6337 116.8261 117.0575 117.2468 117.3300 117.4052 117.5153 117.7872 117.9851 118.1626 118.3262 118.5262 118.7255 118.8781 118.8905 119.2017 119.7646 119.9547 120.0686 120.2394 120.6043 120.6701 121.0940 121.4443 121.6621 121.7718 122.0156 122.4021 122.6029 122.9695 123.1397 123.3639 123.5036 123.5797 123.6925 124.1252 124.1804 124.2089 124.4324 124.8328 125.0597 125.4989 125.9102 126.1978 126.4402 126.7680 126.9832 127.2607 127.6846 127.8462 128.0342 128.2616 128.4866 128.5486 128.6929 128.7650 129.0572 129.3014 129.5125 129.6191 129.9837 130.1511 130.4933 130.5866 131.3499 131.5193 131.7120 131.8713 132.1100 132.2328 132.3230 132.6898 132.8144 133.1911 133.6479 133.7644 134.1168 134.3044 134.4393 134.7232 134.8120 134.9316 135.0815 135.2772 135.3595 135.7995 136.0007 136.2546 136.4641 136.5669 136.6272 137.1694 137.4304 137.7644 137.9611 138.1324 138.4354 138.6026 139.2603 139.3136 139.4305 139.5258 139.6793 139.8907 139.9440 140.4897 140.7288 140.8084 141.0326 141.1458 141.3819 141.4010 141.5472 141.6856 141.9485 142.1313 142.2925 142.4299 142.6860 142.7692 142.9551 143.2694 143.5172 143.5909 143.8422 144.2736 144.4798 144.5899 144.7602 144.9384 145.1938 145.2575 145.4230 145.6417 145.7948 145.9526 146.4451 146.7236 146.8767 147.1005 147.2793 147.5766 147.7589 147.9536 148.2696 148.8164 148.9432 149.1353 149.3315 149.5007 149.8352 150.1366 150.2723 150.4266 150.6778 150.7253 150.9468 151.1507 151.3181 151.5746 151.8329 152.2543 152.4030 152.4483 152.6528 153.3696 153.6291 153.7350 153.9030 154.0814 154.3709 154.5901 155.4704 156.2336 156.4038 156.7790 156.8511 157.1575 157.7785 157.9495 158.6126 158.8028 159.1193 159.6908 159.8901 160.4407 161.4400 161.9423 162.0081 162.0765 162.3792 163.3438 163.7045 164.0569 164.6794 164.8426 164.9126 165.6408 166.3870 167.1304 168.1499 168.9934 169.7152 170.0438 170.6936 170.7949 170.9310 172.0352 172.6911 173.2911 173.5583 173.8901 174.0480 174.4832 175.1600 175.4401 175.8552 176.8759 177.4545 178.0078 178.1152 178.6399 180.3473 182.3671 182.7564 182.8947 183.0769 183.2340 183.7970 184.5622 184.6157 184.9674 185.1365 185.5100 185.6656 185.7905 186.2606 186.3316 186.3962 186.5106 186.5817 186.7493 186.9867 187.5903 187.9384 188.3389 188.6966 189.2612 189.4758 190.0902 190.5111 190.7912 190.8054 191.0607 191.5036 192.3185 192.7252 193.5090 193.5830 194.2282 194.4508 195.6441 196.1237 197.1963 200.7131 200.9447 201.3508 202.4644 202.6419 202.6929 202.8358 203.3688 203.9011 204.0559 204.8011 205.3239 205.6206 207.1878 208.4608 219.0928 220.5362 220.9512 225.0831 226.0299 226.2002 226.4093 227.2334 230.0833 231.2648 233.2763 237.0814 238.7810 240.0768 241.7000 243.1380 244.7884 244.8239 246.7822 247.9817 292.4242 295.0719 310.2679 613.9095 618.5187 622.3076 622.6787 627.5310 628.9736 629.4894 630.3611 631.2296 632.4364 634.2914 634.6104 637.5551 638.0593 638.8990 639.8761 640.1754 641.4871 642.1254 643.0479 653.2989 653.5451 712.7959 883.9422 895.7893 903.3536 1195.5412 1195.9777 1198.1657 1203.2684 1204.4615 1207.8131 1211.8149 1550.8447 1554.6584 1561.0686 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.009000 -0.162206 -0.132615 -0.159239 -0.299284 -0.258492 -0.324323 -0.199073 -0.302600 -0.275540 -0.256320 -0.333911 0.100041 -0.098860 0.514872 -0.202766 0.158756 -0.073622 -0.064923 0.265645 -0.011747 -0.117062 -0.169229 0.093737 -0.103546 0.409512 -0.130523 0.103368 0.396524 -0.223859 -0.154847 -0.063673 -0.103565 0.238917 -0.132210 0.573086 0.119824 0.116240 0.148213 0.162075 0.135837 0.142757 0.138949 0.117196 0.126770 0.130289 0.127223 0.128715 0.125065 0.144573 0.140273 0.133844 0.129084 0.241650 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl F F F O O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.462843 0.209371 0.248400 0.212844 0.296946 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