Orca 4.0.1.2 RELEASE 1 2 3 24s8p4d3f2g1h 8s4p3d2f1g 24s8p4d3f2g1h 6s5p4d3f2g1h 5s4p3d2f1g 6s5p4d3f2g1h 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C H H C H H N H H C H H H 1 2 2 1 2 2 1 2 2 3 2 2 1 2 2 2 62.0495 AuxInfo=1/0/N:13,1,4,7,10/rA:16CHHCHHCHHNHHCHHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName NBut HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 1060 ENuc 185.0075556560 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 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 1.260e-05 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.206 sec Total time needed 0.598 sec 6 1 1 6 1 1 6 1 1 7 1 1 6 1 1 1 62.0495 AuxInfo=1/0/N:13,1,4,7,10/rA:16CHHCHHCHHNHHCHHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; 0 1 cc-pV5Z AutoAux printbasis DLPNO-CCSD(T) TightSCF pal nprocs 24 maxcore 5000 %cpcm smd true solvent "CH2Cl2" -2.03189 2.35845 0.32656 -0.20758 0.47934 0.27176 -2.02340 1.43491 -0.58849 0.72582 1.84489 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C H H C H H N H H C H H H 0.215187 -0.119998 -0.120693 0.211736 -0.116881 -0.118912 0.055029 -0.133061 -0.130033 0.870220 -0.324342 -0.320870 0.437752 -0.133914 -0.137480 -0.133740 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C H H C H H N H H C H H H 5.9976 0.9979 0.9997 5.9727 1.0003 0.9934 5.8448 1.0493 0.9891 7.6328 0.7528 0.7576 6.0662 0.9856 0.9755 0.9848 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.0024 0.0021 0.0003 0.0273 -0.0003 0.0066 0.1552 -0.0493 0.0109 -0.6328 0.2472 0.2424 -0.0662 0.0144 0.0245 0.0152 3.9922 1.0042 1.0046 3.9563 1.0061 1.0142 3.9839 0.9430 0.9949 2.9161 0.9782 0.9802 4.0172 1.0063 1.0079 1.0061 3.9922 1.0042 1.0046 3.9563 1.0061 1.0142 3.9839 0.9430 0.9949 2.9161 0.9782 0.9802 4.0172 1.0063 1.0079 1.0061 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 0.9887 0.9875 0.9987 1.0090 0.9828 0.9880 1.0015 0.9827 0.9858 1.0028 0.9737 0.9697 0.9947 1.0026 0.9945 0 1 0 2 0 3 0 12 3 4 3 5 3 6 6 7 6 8 6 9 9 10 9 11 12 13 12 14 12 15 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C H H C H H N H H C H H H 0.002430 0.002061 0.000288 0.027286 -0.000259 0.006626 0.155216 -0.049269 0.010923 -0.632820 0.247200 0.242391 -0.066193 0.014375 0.024526 0.015217 62.0495 AuxInfo=1/0/N:13,1,4,7,10/rA:16CHHCHHCHHNHHCHHH/rB:s1;s1;s1;s4;s4;s4;s7;s7;s7;s10;s10;s1;s13;s13;s13;/rC:;;;;;;;;;;;;;;;; Epsilon 8.9300 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM C H N 1.8500 1.2000 1.8900 Solvent: CH2CL2 Soln 1.4242 Soln25 1.4212 Sola 0.1000 Solb 0.0500 Solg 39.1500 Solc 0.0000 Solh 0.6670 Calculating surface done! ( 0.0s) GEPOL surface points 619 GEPOL Volume 698.3126 GEPOL Surface-area 455.8605 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -212.42632798 185.00755566 -397.43388363 -652.74851695 255.31463331 -0.00843283 -424.50963160 212.08330362 2.00161740 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 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85.7103 86.6748 87.4268 87.5444 87.9533 88.0576 88.6086 89.2707 89.6298 90.4149 90.5484 90.8493 90.8582 91.4659 91.6020 92.0295 92.3133 93.0510 93.8055 94.3818 95.4168 95.6273 96.0830 96.6640 97.0781 97.5799 98.1524 98.4740 99.3371 99.6350 99.9741 100.7515 101.1719 101.6123 102.0232 102.7470 103.4248 104.3156 104.5262 104.8184 105.2632 105.6529 106.2794 106.3756 106.6500 106.9994 107.6135 107.9478 108.2469 108.4835 109.0256 109.4343 109.6567 109.7813 110.3300 111.0361 111.1759 111.2117 112.1644 112.7752 112.9174 113.1873 113.7089 114.0933 114.1745 114.7234 115.2582 115.5189 115.6463 116.0290 116.3373 116.4852 116.7114 117.1828 117.3073 118.0136 118.2755 118.7684 119.5647 119.8553 120.1835 120.4469 120.9089 121.3894 121.5159 121.9308 122.4956 122.6854 123.4243 123.6127 123.8644 124.3407 124.8232 125.0186 125.3190 125.8930 126.5243 126.6444 126.9994 127.1459 127.3515 127.6031 128.0587 128.4104 128.8457 129.1458 129.5329 130.1314 130.2257 130.5048 130.7527 130.9062 131.1574 131.5368 131.6806 131.9998 132.4799 132.6970 132.9158 133.3172 133.4705 133.7242 133.9558 134.4875 134.8334 135.3672 135.4882 135.9191 136.4210 136.7043 137.1607 137.6082 137.7789 138.3501 138.7066 138.8062 139.0486 139.1724 139.5913 140.3302 140.8033 141.1245 141.3432 141.6213 142.1742 142.3645 142.8802 143.0968 143.5427 143.8254 144.1978 144.4932 144.7578 145.2436 145.5669 145.8893 145.9460 146.7858 147.2024 147.3447 147.5175 147.6931 148.3078 148.5120 148.8935 149.3882 149.5533 149.9480 150.2781 150.4406 151.1053 151.2515 151.8906 152.1568 152.4519 152.9726 153.1177 153.4048 153.6876 154.0888 154.3916 154.7173 155.0225 155.4245 155.5831 155.9914 156.1454 156.7008 157.0491 157.2822 157.5650 157.8460 158.7348 159.0898 159.6275 159.7782 160.0878 160.3292 161.0651 161.2758 161.9013 162.1448 162.8861 162.9174 163.0876 163.9660 164.5873 164.8749 165.1862 165.3081 165.7555 166.4351 167.0060 167.2023 167.5964 167.9314 168.2399 168.5311 168.8906 169.5314 169.6335 170.1077 170.5565 170.6745 170.9854 171.3599 171.8308 172.0973 173.2787 173.9044 174.2820 174.3560 174.8285 174.9893 175.6315 175.8875 176.4755 176.8416 177.0358 177.6812 177.8779 178.7400 179.4355 179.6363 180.6918 181.7086 181.8486 183.2009 183.8073 184.6193 184.9470 186.0453 186.4830 188.0243 188.4099 189.2896 190.5349 190.7934 191.6267 192.0635 192.8122 193.4891 193.9994 194.5905 194.9050 195.6434 196.2348 196.5712 197.2727 197.5236 198.3181 198.4517 198.8078 199.1082 199.6573 200.1507 200.3615 201.5828 202.1467 202.2949 202.8698 203.3448 204.2711 204.7044 205.8743 207.1592 207.4537 207.9155 208.6526 209.2391 210.2200 210.5708 211.2919 212.1100 212.9885 213.2660 213.4781 214.8270 215.2589 216.2033 216.7203 217.7840 219.5211 220.2425 220.7573 221.0222 221.8467 222.8249 223.8805 225.3326 225.9784 226.3685 227.8767 228.2708 228.7317 229.0470 229.2210 231.0045 233.9064 235.1656 237.8553 238.9774 241.6868 243.0396 243.3736 246.2277 246.9345 247.8718 248.5373 249.2789 250.9142 251.4046 252.8626 254.4060 255.3042 256.4386 259.0007 259.2794 259.7653 260.3645 261.2958 261.6621 262.7943 262.9026 263.3734 263.8420 265.2923 265.7706 266.0906 268.3989 269.3804 270.9045 271.0702 271.1888 273.2491 273.7430 274.6072 274.8465 276.7677 276.9206 277.3394 278.6270 278.8102 280.8194 281.1266 281.4325 282.1275 282.7498 282.9677 283.7244 284.3437 285.0003 285.6952 286.2956 286.9333 287.3944 287.6836 289.2989 289.6677 290.0120 290.5353 290.7832 291.7310 291.9685 293.1879 293.3840 293.6912 294.1441 295.3666 295.5627 296.3517 296.8572 297.9683 298.2175 298.7359 299.6151 300.2377 301.2574 301.6944 302.4288 302.5515 303.2162 303.9125 304.0240 305.4094 306.4615 307.1682 307.6922 308.2240 309.7089 311.0436 311.2563 311.3093 311.9098 312.8753 313.8302 313.9950 314.2187 315.2040 315.2951 315.7110 316.1152 316.5319 316.7522 317.3897 317.8128 318.1551 318.9394 319.5239 320.2473 320.7088 321.8963 322.4176 322.9331 323.5883 323.9112 324.2111 324.6835 325.0399 325.8597 327.7746 330.1433 331.6456 332.9231 333.8177 335.3782 335.5156 339.9291 340.2821 340.8229 340.9870 342.0760 342.7902 343.4319 343.5447 344.8281 345.1008 345.4285 345.4679 345.7315 346.1003 346.4585 346.8850 347.2258 347.4636 347.6623 347.7794 348.1662 348.3928 348.5558 348.7847 348.8629 349.1626 349.1808 349.5631 349.7557 349.9423 349.9935 350.2626 350.4897 350.8154 350.9298 351.1797 351.5587 351.8658 351.9384 352.5569 352.6232 353.2106 353.6345 353.8925 354.1070 354.3660 354.7741 355.1077 355.1654 355.2032 356.2947 356.5585 357.1449 357.2395 357.7482 357.8084 358.1756 358.5713 358.8968 359.2756 359.6055 359.8680 360.1863 360.5327 361.3775 362.2944 362.3410 362.8337 363.1476 363.3929 363.8893 364.1122 364.4072 365.5125 365.8019 366.4373 366.7958 367.4516 367.7525 367.8678 368.2424 368.4763 368.5412 369.1229 369.7499 370.4262 370.8500 371.1444 371.9405 372.4847 372.7603 372.8650 373.4199 373.4610 374.4207 374.8069 375.0141 375.1556 376.0950 376.1298 377.0260 377.2991 377.7539 378.0416 378.4138 378.7695 379.2962 379.4506 379.9222 380.3750 381.0296 381.2742 381.4911 381.8224 382.8878 383.6239 384.2522 384.6130 384.8667 384.9942 385.2037 385.7996 385.9115 386.5520 386.9285 386.9865 387.1378 387.5977 387.9611 388.1501 388.2940 388.7306 389.1041 389.2017 389.7645 390.1456 390.5150 390.6432 391.1656 391.6838 391.8071 392.1987 392.3651 392.5021 392.9642 393.3581 393.6215 393.6961 393.8490 394.1799 394.3197 394.6031 394.8279 395.8342 396.1233 396.9986 397.0501 397.1149 397.7075 397.7751 398.3801 398.5725 398.8581 399.1998 399.9435 400.2265 400.5172 400.7457 400.9280 401.4819 401.7566 402.2249 402.2799 402.5139 403.1062 403.4377 403.9951 404.1971 404.5465 405.1024 405.6648 406.0236 406.4094 406.7795 407.1950 407.6408 408.0174 408.2074 408.6570 409.6212 410.2073 410.5596 411.1567 411.6764 412.2080 412.6242 413.3689 413.8864 414.4536 414.7172 415.3125 415.9754 416.5679 417.4205 418.9105 419.6971 420.4466 420.9793 421.5932 422.1078 423.3546 424.4869 424.6772 424.9249 425.7025 426.5934 427.1955 427.4852 429.5735 430.5483 430.7874 433.1971 433.5236 434.4329 434.4793 434.7588 435.2946 435.4219 436.1265 437.0746 437.3839 437.6189 437.9117 438.4209 439.0186 439.4625 440.4718 442.2568 443.4547 444.6167 445.6990 446.3807 448.7320 449.3224 450.9949 453.2071 455.7047 457.7038 458.5751 459.0552 459.5624 460.1441 460.5076 460.5730 463.0406 464.9850 467.6085 468.7387 471.0000 473.5217 478.1368 478.4467 479.5321 482.5332 482.8029 483.3638 483.9595 484.9389 485.6686 486.1767 486.9451 487.3163 488.3033 488.8857 490.0912 491.0344 491.1657 491.5649 492.2879 493.0744 493.3866 494.1457 494.8317 497.2989 497.9368 498.9842 499.5944 499.9838 501.2924 501.9294 502.1245 503.7428 504.3475 505.3966 506.7576 507.5637 508.3771 508.6755 509.0082 509.1967 510.8341 511.4850 512.9305 515.4607 518.4941 519.9580 520.7859 521.3046 521.9874 523.7826 524.9558 525.3053 525.7348 526.3859 562.8520 566.8165 567.5320 568.1722 568.7309 568.8728 569.5582 570.4572 571.9410 572.3525 572.4007 573.4061 575.2938 590.8867 602.4826 623.3012 644.2891 1153.3320 1155.7593 1160.0340 1167.2927 1458.0045 -212.424017589 -213.469575471 0.008220015 DLPNO BASED -0.040483927 -1.086041809 -213.469575471 -213.510059398 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C H H C H H N H H C H H H 0.036365 -0.014092 -0.015565 0.036395 -0.010473 -0.013369 0.185123 -0.083931 -0.023599 -0.551359 0.231342 0.228116 -0.043211 0.007803 0.028116 0.002336 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C H H C H H N H H C H H H 0.208804 -0.117136 -0.118012 0.204667 -0.113996 -0.116670 0.049739 -0.132113 -0.127938 0.862449 -0.318454 -0.315005 0.429707 -0.130898 -0.134411 -0.130734 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C H H C H H N H H C H H H 5.9636 1.0141 1.0156 5.9636 1.0105 1.0134 5.8149 1.0839 1.0236 7.5514 0.7687 0.7719 6.0432 0.9922 0.9719 0.9977 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 7.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.0364 -0.0141 -0.0156 0.0364 -0.0105 -0.0134 0.1851 -0.0839 -0.0236 -0.5514 0.2313 0.2281 -0.0432 0.0078 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