Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 3s2p1d 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H C C H H H O H O H H O H H 1 2 2 2 1 1 2 2 2 3 2 3 2 2 3 2 2 84.0303 AuxInfo=1/0/N:1,6,5,10;12;15/E:(1,2);;/CRV:3.3;;/rA:17CHHHC3CHHHOHOHHOHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;;s12;s12;;s15;s15;/rC:;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName ACE-H_H2O_2c_Ehigh HFTyp RHF Charge 1 Mult 1 NEL 52 Dim 340 ENuc 259.4852461714 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 1.667e-04 Time for diagonalization 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.043 sec 6 1 1 1 6 6 1 1 1 8 1 8 1 1 8 1 1 84.0303 AuxInfo=1/0/N:1,6,5,10;12;15/E:(1,2);;/CRV:3.3;;/rA:17CHHHC3CHHHOHOHHOHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;;s12;s12;;s15;s15;/rC:;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF NormalPNO PAL8 maxcore 8192 84.0303 AuxInfo=1/0/N:1,6,5,10;12;15/E:(1,2);;/CRV:3.3;;/rA:17CHHHC3CHHHOHOHHOHH/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;;s12;s12;;s15;s15;/rC:;;;;;;;;;;;;;;;;; -344.52947934 259.48524617 -604.01472551 -976.94836653 372.93364102 -688.72983026 344.20035092 2.00095621 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 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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 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 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 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 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 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 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 -567.0099 -563.7213 -563.1797 -315.1640 -310.5636 -310.2136 -45.6513 -40.9597 -40.4124 -34.4312 -31.7035 -28.3677 -24.6695 -23.6797 -23.2692 -23.1103 -22.9666 -20.7373 -20.2453 -19.9717 -19.9323 -19.7818 -19.3764 -19.2389 -18.1082 -17.5526 -2.1813 -0.9189 0.0185 0.1692 1.0742 1.3002 1.6077 1.8701 2.4137 2.5379 2.9090 3.2511 3.4832 3.8358 4.7852 5.3708 5.4615 6.5583 6.8512 7.3760 8.2948 8.8253 9.5293 9.7125 10.0940 10.5227 11.2547 11.7798 11.9358 12.0706 12.4754 12.8903 13.0181 13.2186 13.6923 13.7737 14.0155 14.6691 14.7919 14.9478 15.2016 15.4552 15.6393 15.8934 16.2408 16.5539 17.6865 18.2908 18.9295 19.1452 19.6592 19.8141 20.4928 20.8240 21.2766 21.9715 22.5859 22.8335 23.6547 24.7938 24.9019 25.3918 26.0599 26.8427 26.9595 27.6838 28.3119 28.5247 29.2090 29.6032 30.0659 30.3305 30.7230 31.0475 31.3137 31.7430 33.2451 33.3720 34.2833 34.5829 34.7832 35.5473 35.7723 35.8788 36.4129 37.2095 37.5590 39.0038 39.4373 39.8592 40.5097 40.9503 41.3144 41.7671 41.9062 43.2684 43.4430 45.1990 45.8916 46.1279 46.6084 48.3603 50.7262 51.5547 51.7132 51.8887 51.9533 52.5651 53.6050 53.7033 53.8892 54.5157 55.0339 56.1030 56.9386 57.2574 57.7635 58.4762 60.4854 61.5731 62.1643 62.7395 62.8246 64.7378 66.5931 68.4653 69.5495 70.2644 70.7588 71.5567 72.4325 73.3744 73.8079 74.3135 75.6362 77.0081 77.3381 77.9174 78.2200 78.5831 79.2009 79.7249 80.2027 80.9122 81.7750 82.2340 83.0311 83.7721 83.9085 85.2012 85.5410 86.3200 86.6452 87.1328 87.2702 87.6835 88.0505 88.2130 88.6353 89.3221 90.0185 90.4666 90.8795 91.3360 91.8400 92.0075 93.0427 93.4262 93.8332 93.8853 94.5860 94.8659 95.0381 95.5677 95.9033 96.1914 96.7308 96.8622 97.1470 97.3520 97.5668 98.1465 98.7546 99.1633 99.9663 100.0682 100.7025 101.4642 102.0064 102.4555 102.8792 103.5313 103.7247 104.2207 104.5221 105.1306 105.9888 106.1379 106.9693 107.6554 107.8378 107.8798 108.2186 109.6804 110.0383 110.2999 111.2647 111.5233 111.9473 112.7300 113.0868 113.3973 113.6376 114.0927 114.2195 114.8888 115.7716 116.0031 116.5638 116.9938 117.1022 117.9603 118.0842 118.4162 118.6071 119.2622 119.3743 120.1317 120.5473 120.8286 122.3443 123.5856 124.1345 124.9107 126.2827 126.4267 129.1550 130.2206 131.3586 132.2536 132.3751 132.5463 132.7581 132.9416 133.0383 134.7998 135.4217 136.3502 138.2455 138.4914 138.9857 142.1789 142.4004 142.9057 143.3579 144.1858 145.7625 146.3560 147.4833 148.0550 149.8068 150.7109 151.0826 151.1569 151.6751 152.0138 153.2144 155.8273 157.0869 158.8018 160.0126 160.1798 160.3861 160.7772 161.1382 167.8069 172.2366 174.7708 175.1206 175.4539 183.0284 183.4446 184.0087 184.5207 185.0736 186.4602 186.6135 187.1602 187.3485 187.4180 189.7872 190.2861 192.2348 192.4459 192.8965 193.4398 194.7908 197.2033 197.6058 200.4365 209.6370 210.5348 210.9370 211.3124 211.4788 211.7665 216.8445 217.1054 650.7038 665.8055 673.0772 1227.8859 1229.1018 1235.4652 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H C C H H H O H O H H O H H -0.174599 0.134422 0.131277 0.139755 0.493156 -0.176056 0.108329 0.138711 0.124489 -0.255442 0.287943 -0.507958 0.266449 0.266173 -0.502299 0.263136 0.262514 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H C C H H H O H O H H O H H 0.080736 0.059745 0.040776 0.039278 0.022085 0.068623 0.032522 0.059218 0.044380 0.477775 -0.031753 0.277145 -0.107231 -0.106345 0.268188 -0.112537 -0.112606 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H C C H H H O H O H H O H H 6.1746 0.8656 0.8687 0.8602 5.5068 6.1761 0.8917 0.8613 0.8755 8.2554 0.7121 8.5080 0.7336 0.7338 8.5023 0.7369 0.7375 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.1746 0.1344 0.1313 0.1398 0.4932 -0.1761 0.1083 0.1387 0.1245 -0.2554 0.2879 -0.5080 0.2664 0.2662 -0.5023 0.2631 0.2625 3.8574 1.0132 1.0218 1.0067 3.5482 3.9040 1.0162 1.0040 1.0272 2.3147 0.9656 1.9701 0.9844 0.9850 1.9692 0.9888 0.9897 3.8574 1.0132 1.0218 1.0067 3.5482 3.9040 1.0162 1.0040 1.0272 2.3147 0.9656 1.9701 0.9844 0.9850 1.9692 0.9888 0.9897 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 0.9374 0.9707 0.9839 0.9904 1.0238 1.3829 0.9921 0.9428 0.9732 0.9247 0.9668 0.9661 0.9715 0.9725 0 1 0 2 0 3 0 4 4 5 4 9 5 6 5 7 5 8 9 10 11 12 11 13 14 15 14 16 -344.529479337 -345.830089761 0.011764481 DLPNO BASED -0.042922668 -1.343533092 -345.830089761 -345.873012428 -345.873012428498 -3.48247 3.52577 0.04329 2.26734 -1.97758 0.28976 -0.33171 -0.09880 -0.43050 0.52074 1.32362