Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Si N C C C C N C C C C H H H H H H H H 1 2 3 4 4 4 4 3 4 4 4 4 5 5 5 5 5 5 5 5 168.18389999999994 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Si3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.131,-2.5533,-.1405;.0538,-1.0456,-.0542;-1.3816,-.1175,-.2267;-1.7033,1.1228,.3051;-2.9864,1.4163,-.0279;-3.4933,.3245,-.7906;-2.503,-.5989,-.8866;1.3897,-.002,.2224;1.5531,1.3339,-.1164;2.8081,1.7172,.2306;3.461,.5864,.8019;2.5819,-.4473,.7749;-.9993,1.677,.9026;-3.519,2.3106,.2515;-4.4804,.2363,-1.2135;-2.4869,-1.5643,-1.3652;.7687,1.8902,-.6014;3.2277,2.6992,.0845;4.4686,.5473,1.1819;2.6903,-1.4707,1.0941; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 678 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H8N2OSi_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 937 ENuc 742.3267766123 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 250 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 1.229e-05 Time for diagonalization 0.282 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.217 sec Total time needed 0.503 sec 8 14 7 6 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 168.18389999999994 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Si3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.131,-2.5533,-.1405;.0538,-1.0456,-.0542;-1.3816,-.1175,-.2267;-1.7033,1.1228,.3051;-2.9864,1.4163,-.0279;-3.4933,.3245,-.7906;-2.503,-.5989,-.8866;1.3897,-.002,.2224;1.5531,1.3339,-.1164;2.8081,1.7172,.2306;3.461,.5864,.8019;2.5819,-.4473,.7749;-.9993,1.677,.9026;-3.519,2.3106,.2515;-4.4804,.2363,-1.2135;-2.4869,-1.5643,-1.3652;.7687,1.8902,-.6014;3.2277,2.6992,.0845;4.4686,.5473,1.1819;2.6903,-1.4707,1.0941; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 168.18389999999994 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Si3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.131,-2.5533,-.1405;.0538,-1.0456,-.0542;-1.3816,-.1175,-.2267;-1.7033,1.1228,.3051;-2.9864,1.4163,-.0279;-3.4933,.3245,-.7906;-2.503,-.5989,-.8866;1.3897,-.002,.2224;1.5531,1.3339,-.1164;2.8081,1.7172,.2306;3.461,.5864,.8019;2.5819,-.4473,.7749;-.9993,1.677,.9026;-3.519,2.3106,.2515;-4.4804,.2363,-1.2135;-2.4869,-1.5643,-1.3652;.7687,1.8902,-.6014;3.2277,2.6992,.0845;4.4686,.5473,1.1819;2.6903,-1.4707,1.0941; -782.34395423 742.32677661 -1524.67073084 -2544.08121171 1019.41048087 -1563.08294668 780.73899245 2.00205570 46.000017467676 46.000017467676 92.000034935352 -26.825256189260 -1.753661126696 -28.578917315956 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1845.4778 -543.2427 -412.2621 -412.2580 -295.8568 -295.8495 -295.7983 -295.7917 -294.8221 -294.8204 -294.7477 -294.7474 -159.4432 -110.7428 -110.5668 -110.4685 -32.6603 -32.3247 -30.6277 -26.4469 -26.0776 -24.7937 -24.6342 -20.3102 -19.7237 -19.5719 -19.2411 -18.9303 -18.3584 -15.5147 -15.0213 -14.9255 -14.7301 -14.6746 -14.2702 -14.1755 -13.9108 -13.5705 -13.4050 -12.7391 -11.2778 -10.9840 -9.5277 -9.3375 -8.1996 -8.1122 0.7652 0.9746 1.9639 2.0151 2.1306 2.2871 2.5907 2.8112 3.0733 3.0845 3.1075 3.2858 3.5731 3.6884 4.2382 4.3104 4.3770 4.7298 4.7892 5.0209 5.4567 5.4717 5.6248 5.6678 5.8071 5.8695 6.3448 6.4507 6.7067 6.8946 7.1042 7.2118 7.7328 7.8879 8.1228 8.3533 8.5284 8.8507 8.9348 9.1749 9.2408 9.5947 9.7171 9.8709 10.1254 10.2011 10.3747 10.3979 10.5637 10.6246 10.9638 10.9903 11.0487 11.3907 11.4921 11.6163 11.7591 11.8630 12.0408 12.3050 12.5313 12.5425 12.8069 12.9786 13.1615 13.2165 13.6973 14.0564 14.3895 14.6567 14.7917 15.3236 15.3610 15.5059 15.8150 16.0728 16.0852 16.2986 16.5436 16.8143 17.1454 17.1714 17.5871 17.6594 17.9232 18.0620 18.3063 18.3907 18.7874 18.9060 19.4794 20.0069 20.2264 20.4136 20.8129 20.8592 21.0933 21.0971 21.3549 21.4171 21.7325 21.8618 22.1757 22.4663 22.6664 22.7371 22.8566 22.9561 23.0691 23.2870 23.3196 23.4782 23.7168 23.9236 24.1273 24.4616 24.5717 24.6699 24.7660 24.9053 25.1306 25.1819 25.2758 25.6409 26.0470 26.2478 26.2921 26.5280 26.8961 27.0089 27.1199 27.1554 27.4180 27.4885 27.8243 27.9423 28.1056 28.2761 28.4285 28.5992 28.6868 28.9175 29.2196 29.4832 29.7173 29.7931 30.0044 30.2099 30.4047 31.0643 31.3050 31.4605 31.6123 31.7239 32.0849 32.1809 32.3340 32.3917 32.6247 33.3791 33.5809 34.0540 34.1247 34.1546 34.1973 35.1146 35.3058 35.3453 35.6722 36.2632 36.4436 36.7218 36.8180 36.9911 37.3438 37.6646 37.9039 38.2882 38.3295 38.5383 39.2109 39.7483 39.8485 40.3402 40.4152 40.8933 41.1359 41.5508 41.6791 41.8677 42.1179 42.2416 42.5371 43.0194 43.1692 43.5445 44.0445 44.2186 44.3131 44.8119 44.9057 45.6004 46.4307 46.5540 46.8904 47.4371 47.6373 47.9097 48.0410 48.4634 48.6200 48.8359 48.9162 49.6162 49.9724 50.0817 50.4964 51.2133 51.2351 51.4491 52.0590 52.2330 52.5866 52.7831 52.9492 53.0022 53.5592 53.7345 53.8549 53.9386 54.1623 54.4454 54.5137 55.0546 55.3016 55.7989 55.8714 56.0375 56.2490 56.6855 56.7251 57.0215 57.1093 57.4437 57.5616 57.8442 57.8540 58.1504 58.2514 58.5388 59.0757 59.1092 59.5607 59.7087 59.9500 60.0441 60.3838 60.5227 60.6932 60.8268 61.1796 61.2259 61.3192 61.5705 61.6984 62.0806 62.3999 62.4652 62.4833 62.5252 62.7342 62.9560 63.5047 63.6814 63.8450 63.9988 64.1673 64.3387 64.4209 65.1614 65.4646 66.0262 66.0587 66.1829 66.5423 66.8712 66.9051 67.2872 67.3170 67.8649 68.3046 68.4037 68.5586 68.6102 68.9939 69.2431 69.4262 69.6685 70.0906 70.5094 70.7889 70.8243 70.9310 71.1809 71.2625 71.4380 71.5272 71.8301 71.9914 72.2090 72.4585 72.6470 72.6878 73.0357 73.1718 73.3245 73.6596 74.1024 74.5204 74.6190 74.9153 75.0471 75.3290 75.3345 75.7269 75.9556 76.3396 76.4965 76.5874 76.7027 77.1088 77.2094 77.2276 77.4871 77.9473 78.0220 78.2046 78.2757 78.5920 78.8002 79.0016 79.2082 79.5214 79.6151 79.8647 79.9928 80.4703 80.7453 80.8740 81.2162 81.7849 81.8298 82.4380 82.5736 83.0546 83.1499 84.1494 84.5728 84.6425 85.0696 85.6492 86.2034 86.7356 87.0447 87.6135 88.1010 88.6517 88.8651 89.4595 90.0266 90.2145 90.3745 91.1070 91.3047 91.6957 92.0837 92.3843 92.5909 93.1550 94.0661 94.3095 94.6156 94.8264 94.9867 95.0382 95.3307 95.7980 96.0536 96.3699 96.4921 96.8498 97.0132 97.3540 97.7583 97.9141 98.2907 98.3297 98.8015 98.8489 99.4654 99.8807 99.9550 100.3638 100.4588 100.5901 101.1844 101.3390 102.1325 102.1813 103.0719 103.3258 104.0613 104.7807 105.5217 106.0170 106.4614 106.6239 106.9538 107.4741 107.5876 107.8204 108.1195 108.3990 108.5096 109.0953 109.2348 109.7441 109.8228 110.8341 111.0211 111.3032 112.7340 113.2888 113.3263 113.6493 114.1271 115.0795 116.0631 116.1887 116.8909 116.9270 117.5682 117.6775 118.7189 118.9334 119.7025 120.1346 120.3515 121.3405 121.7902 123.1831 123.2603 123.5843 123.9995 124.5395 125.4926 126.0507 126.2842 127.5671 128.2204 128.4425 129.5346 130.0226 130.4521 130.7593 131.9511 132.5187 133.7688 135.5735 135.8368 136.7262 136.8267 137.4392 137.6887 138.7939 138.8374 139.0204 139.4915 140.2087 140.5071 140.9648 141.4965 142.2093 142.4673 143.0037 143.4651 143.5027 143.8038 144.5562 145.2992 145.4399 145.6518 145.9116 146.1921 146.2975 147.3118 148.1656 148.6182 148.7582 150.3070 150.4612 150.5971 151.1816 151.6772 152.0046 152.0698 152.6689 153.1397 153.3256 153.6169 153.9022 154.5814 154.8442 155.1234 155.7424 155.8803 156.0015 156.2833 156.3761 156.6974 156.7123 157.0715 157.7667 157.9134 158.4057 158.4883 159.1949 160.1162 161.1993 161.6352 162.0945 162.3904 162.5542 162.8541 163.0482 163.3039 163.7416 164.2842 164.7469 165.0991 165.9007 166.4279 166.6062 166.6863 166.9411 167.0393 167.3105 167.5921 167.7951 167.8288 168.4581 169.0875 169.5827 169.8401 169.8655 170.3027 170.3338 170.5975 170.6758 170.8307 170.8754 170.8918 171.4292 171.5286 171.6539 171.7840 172.1529 172.2125 172.3267 172.4895 172.6931 172.9932 174.2363 174.5522 174.6516 174.7219 174.9674 175.1813 175.4066 176.0837 176.2924 176.3797 176.9441 177.2844 178.0268 178.1176 178.1548 178.5666 178.7658 178.8132 179.1645 179.1808 179.4150 179.7527 180.0225 180.2517 180.5111 180.5318 180.7587 180.8684 180.9418 181.5651 181.6571 181.9384 183.3484 183.4818 183.7008 183.9269 184.1026 184.2217 184.6982 184.8612 186.2561 186.5096 186.8476 186.8704 187.3822 187.5614 188.6082 188.7044 188.9203 189.0428 189.1674 189.4988 191.5851 191.8548 192.6418 192.8356 193.0569 193.3811 195.1564 195.4701 195.7388 195.7606 196.0506 196.1064 196.9674 197.0134 198.5026 198.6218 199.8113 200.1569 200.7142 200.9208 201.0916 201.2043 201.9226 202.1454 202.3703 202.5065 205.8200 206.0058 206.1311 206.2340 207.2296 207.2535 208.9343 209.4155 209.7909 209.9195 210.0563 210.2844 210.5152 211.0407 211.4165 211.4886 211.9292 212.4098 212.5644 212.6564 212.8882 214.0786 214.9104 215.1304 215.2188 215.4857 216.3899 216.6174 217.0191 217.4482 217.4826 218.1184 218.2134 218.7081 218.7995 219.2585 219.3594 219.5388 219.8762 220.8906 221.3529 221.5950 221.9092 222.4385 222.6636 223.1613 223.2647 223.3277 223.4187 223.6494 223.8019 223.9284 224.2036 224.8053 224.9851 225.6394 225.7207 227.2522 227.6502 227.7293 228.1064 228.5458 228.5896 228.7143 229.1254 229.6899 230.1131 230.2488 230.5221 230.8053 230.8377 231.3697 231.6333 231.9143 232.3929 234.2993 234.3913 234.6637 234.7867 234.9590 235.1939 235.7358 235.7746 236.0881 236.1385 236.5718 236.8340 236.9587 237.1646 238.1157 238.2460 238.8421 238.9680 240.4303 240.7632 241.2706 241.3739 241.6724 242.1583 242.2051 242.5681 243.9037 243.9549 245.9739 246.3632 246.6844 246.8153 247.5518 247.7408 250.2361 250.2469 250.7052 250.7472 251.0628 251.8620 252.1092 252.2306 252.2635 253.1818 254.1753 254.3823 254.9035 255.0551 255.7408 257.3343 257.8688 258.1500 258.5396 258.6503 258.9803 261.4101 262.4427 263.4959 263.5452 264.1652 265.2029 265.4912 266.8160 268.0506 268.9208 269.0436 269.6163 269.9077 271.6255 271.6841 272.4164 273.1845 273.4583 274.3985 274.5291 275.1089 275.2091 275.4441 275.6267 277.2569 277.3160 280.6981 280.8292 281.4339 281.5700 282.0383 282.0613 282.2839 282.8617 286.6120 288.2531 288.9845 289.3421 292.2378 292.2999 292.7002 292.7724 293.9639 295.2708 296.2434 296.6330 297.7178 298.0277 302.8082 303.0682 306.0582 306.4108 308.9761 309.2325 310.0809 311.4314 317.7970 320.2521 321.1980 321.6429 324.4803 326.5710 326.5979 329.9598 330.8464 331.3590 332.3228 332.4355 333.3623 338.2455 340.7332 343.0781 347.2521 347.3230 347.7976 351.0883 354.1890 355.1559 357.9065 359.9738 360.2614 366.5841 367.2099 373.0273 378.1543 393.5294 475.4917 783.4956 783.6483 797.2060 797.4239 807.4448 807.7241 811.3544 811.5508 1044.9731 1045.3171 1331.9619 1611.2063 4045.5538 4045.8821 4059.2503 4059.4907 4069.6026 4069.8965 4073.2118 4073.4134 5406.9891 5407.2630 6941.1908 8680.5741 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Si N C C C C N C C C C H H H H H H H H -0.622614 0.877003 -0.332801 0.005928 -0.122636 -0.131595 0.020760 -0.337288 0.009527 -0.121234 -0.135050 0.019670 0.114041 0.092597 0.092673 0.133194 0.115306 0.090837 0.094044 0.137639 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Si N C C C C N C C C C H H H H H H H H 0.049689 -0.241860 0.380292 -0.051928 0.039284 0.041184 -0.030399 0.380081 -0.050930 0.039328 0.041285 -0.030395 -0.075466 -0.071705 -0.072129 -0.063607 -0.075465 -0.071659 -0.072173 -0.063426 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Si N C C C C N C C C C H H H H H H H H 8.6226 13.1230 7.3328 5.9941 6.1226 6.1316 5.9792 7.3373 5.9905 6.1212 6.1351 5.9803 0.8860 0.9074 0.9073 0.8668 0.8847 0.9092 0.9060 0.8624 8.0000 14.0000 7.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6226 0.8770 -0.3328 0.0059 -0.1226 -0.1316 0.0208 -0.3373 0.0095 -0.1212 -0.1351 0.0197 0.1140 0.0926 0.0927 0.1332 0.1153 0.0908 0.0940 0.1376 2.0968 4.4789 3.2240 3.7518 3.8344 3.8171 3.7645 3.2244 3.7496 3.8325 3.8180 3.7569 0.9990 1.0029 1.0036 1.0004 0.9984 1.0030 1.0030 0.9989 2.0968 4.4789 3.2240 3.7518 3.8344 3.8171 3.7645 3.2244 3.7496 3.8325 3.8180 3.7569 0.9990 1.0029 1.0036 1.0004 0.9984 1.0030 1.0030 0.9989 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 2.1868 1.0611 1.0673 1.0798 1.1137 1.5956 0.9741 1.1735 0.9856 1.5816 0.9854 0.9680 1.0810 1.1073 1.5950 0.9727 1.1725 0.9855 1.5822 0.9852 0.9669 0 1 1 2 1 7 2 3 2 6 3 4 3 12 4 5 4 13 5 6 5 14 6 15 7 8 7 11 8 9 8 16 9 10 9 17 10 11 10 18 11 19 -783.402369657 -0.017551978 -783.419921634511 -0.31110 0.23445 -0.07664 5.95554 -4.42961 1.52593 0.31496 -0.22763 0.08733 1.53035 3.88983